From 19f1b2c0e330d5c9f4df0f034136520abf9da37f Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Mon, 3 Jul 2023 17:04:55 -0400 Subject: [PATCH 01/23] reimplemented fstar diagram --- pymatgen/analysis/fstar/fstar.py | 195 +++++++++ pymatgen/analysis/fstar/neutron_factors.csv | 373 ++++++++++++++++++ pymatgen/analysis/fstar/xray_factors_2.csv | 212 ++++++++++ pymatgen/analysis/tests/test_fstar.py | 30 ++ .../fstar_data/test_nmc_Ni_excess11.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess12.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess13.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess14.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess15.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess16.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess17.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess18.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess19.cif | 179 +++++++++ .../fstar_data/test_nmc_Ni_excess20.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite1.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite10.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite2.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite3.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite4.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite5.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite6.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite7.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite8.cif | 179 +++++++++ test_files/fstar_data/test_nmc_antisite9.cif | 179 +++++++++ test_files/fstar_data/test_nmc_exp.cif | 178 +++++++++ 25 files changed, 4568 insertions(+) create mode 100644 pymatgen/analysis/fstar/fstar.py create mode 100644 pymatgen/analysis/fstar/neutron_factors.csv create mode 100644 pymatgen/analysis/fstar/xray_factors_2.csv create mode 100644 pymatgen/analysis/tests/test_fstar.py create mode 100644 test_files/fstar_data/test_nmc_Ni_excess11.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess12.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess13.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess14.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess15.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess16.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess17.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess18.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess19.cif create mode 100644 test_files/fstar_data/test_nmc_Ni_excess20.cif create mode 100644 test_files/fstar_data/test_nmc_antisite1.cif create mode 100644 test_files/fstar_data/test_nmc_antisite10.cif create mode 100644 test_files/fstar_data/test_nmc_antisite2.cif create mode 100644 test_files/fstar_data/test_nmc_antisite3.cif create mode 100644 test_files/fstar_data/test_nmc_antisite4.cif create mode 100644 test_files/fstar_data/test_nmc_antisite5.cif create mode 100644 test_files/fstar_data/test_nmc_antisite6.cif create mode 100644 test_files/fstar_data/test_nmc_antisite7.cif create mode 100644 test_files/fstar_data/test_nmc_antisite8.cif create mode 100644 test_files/fstar_data/test_nmc_antisite9.cif create mode 100644 test_files/fstar_data/test_nmc_exp.cif diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py new file mode 100644 index 00000000000..a64a777a5e4 --- /dev/null +++ b/pymatgen/analysis/fstar/fstar.py @@ -0,0 +1,195 @@ +""" +This module implements an f* coordinate and diagram generator. +For information about f* diagrams, see the following publications: +Yin, L. et al. Extending the limits of powder diffraction analysis: diffraction parameter space, occupancy defects, and +atomic form factors. Rev. Sci. Instrum. 89, 093002 (2018). 10.1063/1.5044555 +Yin, L. et al.Thermodynamics of Antisite Defects in Layered NMC Cathodes: Systematic Insights from High-Precision Powder +Diffraction Analyses Chem. Mater 2020 32 (3), 1002-1010. 10.1021/acs.chemmater.9b03646 + +""" + +import os +import numpy as np +import pandas as pd +from pymatgen.symmetry.analyzer import SpacegroupAnalyzer +import plotly.express as px + + +# Load in the form factors + +with open(os.path.join(os.path.dirname(__file__), + "xray_factors_2.csv")) as f: + X_RAY_SCATTER_DF = pd.read_csv(f) + # from https://it.iucr.org/Cb/ch6o1v0001/ table 6.1.1.4 +with open(os.path.join(os.path.dirname(__file__), + "neutron_factors.csv")) as f: + NEUTRON_SCATTER_DF = pd.read_csv(f) + # from http://www.ccp14.ac.uk/ccp/web-mirrors/neutrons/n-scatter/n-lengths/LIST~1.HTM + + +class FStarDiagram: + """ + Take a list of structure objects and/or cifs and use them to generate an f* phase diagram. + """ + + def __init__(self, structures, scattering_type='X-ray_simple', custom_scatter=None): + """ + Initialize the f* diagram generator with the list of structures and scattering type. + + Args: + structures(list): List of structure objects to use in the diagram. These must be symmetrized structure + objects. + scattering_type(str): Type of scattering to use in the f* calculation. Defaults to 'X-ray_simple' + which uses the atomic number as the scattering factor. 'X-ray' and 'Neutron' are built in scattering + types which use X-ray and neutron scattering factors, respectively. 'Custom' allows the user to + supplement their own calculation with any set of scattering factors. + custom_scatter(function): when using custom scattering set this equal to a global varialble that is equal + to the custom scattering function. + """ + + self._structures = [SpacegroupAnalyzer(structure).get_symmetrized_structure() for structure in + structures] + self._scatter = scattering_type + self._custscat = custom_scatter + self._equiv_inds = [struct.equivalent_indices for struct in self._structures] + self.site_labels = self.get_site_labels() + self.coords = self.get_fstar_coords() + self.plot = px.scatter_ternary(data_frame=self.coords, a=self.site_labels[0], b=self.site_labels[1], + c=self.site_labels[2]) + print("The labels for this structure's unique sites are") + print(self.site_labels) + def edit_fstar_diagram(self, combine_list=False, plot_list=False, **kwargs): + """ + Edit the plot of the f* diagram using plotly express. + + Args: + combine_list(list): This is a list of lists which indicates what unique sites need to be combined to make + the plot ternary. + plot_list(list): This is a list that indicates what unique sites or combined sites to plot and what order to + plot them in. + kwargs: use this to add any other arguments from scatter_ternary . + """ + if combine_list: + for combo in combine_list: + self.coords[str(combo)] = sum([self.coords[site] for site in combo]) + if str(combo) not in self.site_labels: + self.site_labels.append(str(combo)) + if plot_list: + self.plot = px.scatter_ternary(data_frame=self.coords, a=plot_list[0], b=plot_list[1], c=plot_list[2], + **kwargs) + else: + self.plot = px.scatter_ternary(data_frame=self.coords, a=self.site_labels[0], b=self.site_labels[1], + c=self.site_labels[2], **kwargs) + + def get_site_labels(self): + """ + Generates unique site labels based on composition, order, and symetry equivalence in the structure object. + Ex: + Structure Summary + Lattice + abc : 2.851 2.851 14.275 + angles : 90.0 90.0 119.99999999999999 + volume : 100.48498759501827 + A : 2.851 0.0 1.745734012184552e-16 + B : -1.4254999999999998 2.4690384261894347 1.745734012184552e-16 + C : 0.0 0.0 14.275 + PeriodicSite: Li:0.990, Ni:0.010 (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] + PeriodicSite: Li:0.990, Ni:0.010 (1.4255, 0.8230, 4.7583) [0.6667, 0.3333, 0.3333] + PeriodicSite: Li:0.990, Ni:0.010 (-0.0000, 1.6460, 9.5167) [0.3333, 0.6667, 0.6667] + PeriodicSite: Li:0.010, Mn:0.333, Co:0.333, Ni:0.323 (0.0000, 0.0000, 7.1375) [0.0000, 0.0000, 0.5000] + PeriodicSite: Li:0.010, Mn:0.333, Co:0.333, Ni:0.323 (1.4255, 0.8230, 11.8958) [0.6667, 0.3333, 0.8333] + PeriodicSite: Li:0.010, Mn:0.333, Co:0.333, Ni:0.323 (-0.0000, 1.6460, 2.3792) [0.3333, 0.6667, 0.1667] + PeriodicSite: O (0.0000, 0.0000, 3.5688) [0.0000, 0.0000, 0.2500] + PeriodicSite: O (0.0000, 0.0000, 10.7063) [0.0000, 0.0000, 0.7500] + PeriodicSite: O (1.4255, 0.8230, 8.3270) [0.6667, 0.3333, 0.5833] + PeriodicSite: O (1.4255, 0.8230, 1.1895) [0.6667, 0.3333, 0.0833] + PeriodicSite: O (-0.0000, 1.6460, 13.0855) [0.3333, 0.6667, 0.9167] + PeriodicSite: O (-0.0000, 1.6460, 5.9480) [0.3333, 0.6667, 0.4167] + + results in + labels - ['[0. 0. 0.]Li', '[0. 0. 0.5]Co', '[0. 0. 0.25]O'] + '[0. 0. 0.]Li' - PeriodicSite: Li:0.990, Ni:0.010 (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] + '[0. 0. 0.5]Co' - PeriodicSite: Li:0.010, Mn:0.333, Co:0.333, Ni:0.323 + (0.0000, 0.0000, 7.1375) [0.0000, 0.0000, 0.5000] + '[0. 0. 0.25]O' - PeriodicSite: O (0.0000, 0.0000, 3.5688) [0.0000, 0.0000, 0.2500] + """ + + site_labels_fin = [] + for ind1, struct in enumerate(self._equiv_inds): + site_labels = [] + for ind2, site in enumerate(struct): + label = str(self._structures[ind1][site[0]].frac_coords) + \ + [str(sp) for sp, occ in self._structures[ind1][site[0]].species.items()][0] + if label not in site_labels: + site_labels.append(label) + if len(site_labels) > len(site_labels_fin): + site_labels_fin = site_labels + return site_labels_fin + + def get_fstar_coords(self): + + """ + Calculate the f* coordinates for the list of structures. + """ + + fstar_df_full = pd.DataFrame(columns=self.site_labels) + + for ind1, struct in enumerate(self._equiv_inds): + fstar_df = pd.DataFrame(columns=self.site_labels, data=[[0.0 for i in self.site_labels]]) + for ind2, site in enumerate(struct): + occ_f_list = [] + mult = len(site) + site_frac_coord = str(self._structures[ind1][site[0]].frac_coords) + column = [label for label in self.site_labels if site_frac_coord in label] + elements_and_occupancies = self._structures[ind1][site[0]].species.items() + for sp, occ in elements_and_occupancies: + if self._scatter == 'X-ray_simple': + f_occ = sp.Z * occ + if self._scatter == 'X-ray': + for i, n in enumerate(X_RAY_SCATTER_DF['atom'].values): + if hasattr(sp, "element"): + if n == str(sp.element): + f_occ = round( + sum([X_RAY_SCATTER_DF.loc[i]['a1'], X_RAY_SCATTER_DF.loc[i]['a2'], + X_RAY_SCATTER_DF.loc[i]['a3'], + X_RAY_SCATTER_DF.loc[i]['a4'], X_RAY_SCATTER_DF.loc[i]['c']]), 0) * occ + break + else: + continue + else: + if n == str(sp): + f_occ = round( + sum([X_RAY_SCATTER_DF.loc[i]['a1'], X_RAY_SCATTER_DF.loc[i]['a2'], + X_RAY_SCATTER_DF.loc[i]['a3'], + X_RAY_SCATTER_DF.loc[i]['a4'], X_RAY_SCATTER_DF.loc[i]['c']]), 0) * occ + break + else: + continue + + if self._scatter == 'Neutron': + for i, n in enumerate(NEUTRON_SCATTER_DF['Isotope'].values): + if hasattr(sp, "element"): + if n == str(sp.element): + f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ + break + else: + continue + else: + if n == str(sp): + f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ + break + else: + continue + if self._scatter == 'Custom': + if hasattr(sp, "element"): + f_occ = self._custscat(str(sp.element), occ, ind1, ind2) + else: + f_occ = self._custscat(str(sp), occ, ind1, ind2) + occ_f_list.append(f_occ) + + fstar = np.absolute(mult * sum(occ_f_list)) + fstar_df.loc[0][column[0]] = round(float(fstar), 4) + tot = sum(sum(list(fstar_df.values))) + fstar_df = pd.DataFrame(columns=self.site_labels, data=[fs / tot for fs in list(fstar_df.values)]) + fstar_df_full = pd.concat([fstar_df_full, fstar_df], ignore_index=True) + return fstar_df_full diff --git a/pymatgen/analysis/fstar/neutron_factors.csv b/pymatgen/analysis/fstar/neutron_factors.csv new file mode 100644 index 00000000000..be407574c47 --- /dev/null +++ b/pymatgen/analysis/fstar/neutron_factors.csv @@ -0,0 +1,373 @@ +Isotope,conc,Coh b,Inc b,Coh xs,Inc xs,Scatt xs,Abs xs +H,,-3.739,,1.7568,80.26,82.02,0.3326 +1H,99.985,-3.7406,25.274,1.7583,80.27,82.03,0.3326 +2H,0.015,6.671,4.04,5.592,2.05,7.64,0.000519 +3H,(12.32 a),4.792,-1.04,2.89,0.14,3.03,0 +He,,,,1.34,0,1.34,0.00747 +3He,0.00014,5.74-1.483i,-2.5+2.568i,4.42,1.6,6,5333.(7.) +4He,99.99986,3.26,0,1.34,0,1.34,0 +Li,,-1.9,,0.454,0.92,1.37,70.5 +6Li,7.5,2.00-0.261i,-1.89+0.26i,0.51,0.46,0.97,940.(4.) +7Li,92.5,-2.22,-2.49,0.619,0.78,1.4,0.0454 +Be,100,7.79,0.12,7.63,0.0018,7.63,0.0076 +B,,5.30-0.213i,,3.54,1.7,5.24,767.(8.) +10B,20,-0.1-1.066i,-4.7+1.231i,0.144,3,3.1,3835.(9.) +11B,80,6.65,-1.3,5.56,0.21,5.77,0.0055 +C,,6.646,,5.551,0.001,5.551,0.0035 +12C,98.9,6.6511,0,5.559,0,5.559,0.00353 +13C,1.1,6.19,-0.52,4.81,0.034,4.84,0.00137 +N,,9.36,,11.01,0.5,11.51,1.9 +14N,99.63,9.37,2,11.03,0.5,11.53,1.91 +15N,0.37,6.44,-0.02,5.21,0.00005,5.21,0.000024 +O,,5.803,,4.232,0.0008,4.232,0.00019 +16O,99.762,5.803,0,4.232,0,4.232,0.0001 +17O,0.038,5.78,0.18,4.2,0.004,4.2,0.236 +18O,0.2,5.84,0,4.29,0,4.29,0.00016 +F,100,5.654,-0.082,4.017,0.0008,4.018,0.0096 +Ne,,4.566,,2.62,0.008,2.628,0.039 +20Ne,90.51,4.631,0,2.695,0,2.695,0.036 +21Ne,0.27,6.66,(+/-)0.6,5.6,0.05,5.7,0.67 +22Ne,9.22,3.87,0,1.88,0,1.88,0.046 +Na,100,3.63,3.59,1.66,1.62,3.28,0.53 +Mg,,5.375,,3.631,0.08,3.71,0.063 +24Mg,78.99,5.66,0,4.03,0,4.03,0.05 +25Mg,10,3.62,1.48,1.65,0.28,1.93,0.19 +26Mg,11.01,4.89,0,3,0,3,0.0382 +Al,100,3.449,0.256,1.495,0.0082,1.503,0.231 +Si,,4.1491,,2.163,0.004,2.167,0.171 +28Si,92.23,4.107,0,2.12,0,2.12,0.177 +29Si,4.67,4.7,0.09,2.78,0.001,2.78,0.101 +30Si,3.1,4.58,0,2.64,0,2.64,0.107 +P,100,5.13,0.2,3.307,0.005,3.312,0.172 +S,,2.847,,1.0186,0.007,1.026,0.53 +32S,95.02,2.804,0,0.988,0,0.988,0.54 +33S,0.75,4.74,1.5,2.8,0.3,3.1,0.54 +34S,4.21,3.48,0,1.52,0,1.52,0.227 +36S,0.02,3.(1.),0,1.1,0,1.1,0.15 +Cl,,9.577,,11.5257,5.3,16.8,33.5 +35Cl,75.77,11.65,6.1,17.06,4.7,21.8,44.1 +37Cl,24.23,3.08,0.1,1.19,0.001,1.19,0.433 +Ar,,1.909,,0.458,0.225,0.683,0.675 +36Ar,0.337,24.9,0,77.9,0,77.9,5.2 +38Ar,0.063,3.5,0,1.5(3.1),0,1.5(3.1),0.8 +40Ar,99.6,1.83,0,0.421,0,0.421,0.66 +K,,3.67,,1.69,0.27,1.96,2.1 +39K,93.258,3.74,1.4,1.76,0.25,2.01,2.1 +40K,0.012,3.(1.),,1.1,0.5,1.6,35.(8.) +41K,6.73,2.69,1.5,0.91,0.3,1.2,1.46 +Ca,,4.7,,2.78,0.05,2.83,0.43 +40Ca,96.941,4.8,0,2.9,0,2.9,0.41 +42Ca,0.647,3.36,0,1.42,0,1.42,0.68 +43Ca,0.135,-1.56,,0.31,0.5,0.8,6.2 +44Ca,2.086,1.42,0,0.25,0,0.25,0.88 +46Ca,0.004,3.6,0,1.6,0,1.6,0.74 +48Ca,0.187,0.39,0,0.019,0,0.019,1.09 +Sc,100,12.29,-6,19,4.5,23.5,27.5 +Ti,,-3.438,,1.485,2.87,4.35,6.09 +46Ti,8.2,4.93,0,3.05,0,3.05,0.59 +47Ti,7.4,3.63,-3.5,1.66,1.5,3.2,1.7 +48Ti,73.8,-6.08,0,4.65,0,4.65,7.84 +49Ti,5.4,1.04,5.1,0.14,3.3,3.4,2.2 +50Ti,5.2,6.18,0,4.8,0,4.8,0.179 +V,,-0.3824,,0.0184,5.08,5.1,5.08 +50V,0.25,7.6,,7.3(1.1),0.5,7.8(1.0),60.(40.) +51V,99.75,-0.402,6.35,0.0203,5.07,5.09,4.9 +Cr,,3.635,,1.66,1.83,3.49,3.05 +50Cr,4.35,-4.5,0,2.54,0,2.54,15.8 +52Cr,83.79,4.92,0,3.042,0,3.042,0.76 +53Cr,9.5,-4.2,6.87,2.22,5.93,8.15,18.1(1.5) +54Cr,2.36,4.55,0,2.6,0,2.6,0.36 +Mn,100,-3.73,1.79,1.75,0.4,2.15,13.3 +Fe,,9.45,,11.22,0.4,11.62,2.56 +54Fe,5.8,4.2,0,2.2,0,2.2,2.25 +56Fe,91.7,9.94,0,12.42,0,12.42,2.59 +57Fe,2.2,2.3,,0.66,0.3,1,2.48 +58Fe,0.3,15.(7.),0,28,0,28.(26.),1.28 +Co,100,2.49,-6.2,0.779,4.8,5.6,37.18 +Ni,,10.3,,13.3,5.2,18.5,4.49 +58Ni,68.27,14.4,0,26.1,0,26.1,4.6 +60Ni,26.1,2.8,0,0.99,0,0.99,2.9 +61Ni,1.13,7.6,(+/-)3.9,7.26,1.9,9.2,2.5 +62Ni,3.59,-8.7,0,9.5,0,9.5,14.5 +64Ni,0.91,-0.37,0,0.017,0,0.017,1.52 +Cu,,7.718,,7.485,0.55,8.03,3.78 +63Cu,69.17,6.43,0.22,5.2,0.006,5.2,4.5 +65Cu,30.83,10.61,1.79,14.1,0.4,14.5,2.17 +Zn,,5.68,,4.054,0.077,4.131,1.11 +64Zn,48.6,5.22,0,3.42,0,3.42,0.93 +66Zn,27.9,5.97,0,4.48,0,4.48,0.62 +67Zn,4.1,7.56,-1.5,7.18,0.28,7.46,6.8 +68Zn,18.8,6.03,0,4.57,0,4.57,1.1 +70Zn,0.6,6.(1.),0,4.5,0,4.5(1.5),0.092 +Ga,,7.288,,6.675,0.16,6.83,2.75 +69Ga,60.1,7.88,-0.85,7.8,0.091,7.89,2.18 +71Ga,39.9,6.4,-0.82,5.15,0.084,5.23,3.61 +Ge,,8.185,,8.42,0.18,8.6,2.2 +70Ge,20.5,10,0,12.6,0,12.6,3 +72Ge,27.4,8.51,0,9.1,0,9.1,0.8 +73Ge,7.8,5.02,3.4,3.17,1.5,4.7,15.1 +74Ge,36.5,7.58,0,7.2,0,7.2,0.4 +76Ge,7.8,8.2,0,8.(3.),0,8.(3.),0.16 +As,100,6.58,-0.69,5.44,0.06,5.5,4.5 +Se,,7.97,,7.98,0.32,8.3,11.7 +74Se,0.9,0.8,0,0.1,0,0.1,51.8(1.2) +76Se,9,12.2,0,18.7,0,18.7,85.(7.) +77Se,7.6,8.25,(+/-)0.6(1.6),8.6,0.05,8.65,42.(4.) +78Se,23.5,8.24,0,8.5,0,8.5,0.43 +80Se,49.6,7.48,0,7.03,0,7.03,0.61 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+Bi,100,8.532,,9.148,0.0084,9.156,0.0338 +Po,,,0.259,0,,, +At,,,,0,,, +Rn,,,,0,,12.6, +Fr,,,,0,,, +Ra,(1.60E3 a),10.0(1.0),0,13.(3.),0,13.(3.),12.8(1.5) +Ac,,,,0,,, +Th,100,10.31,0,13.36,0,13.36,7.37 +Pa,(3.28E4 a),9.1,,10.4,0.1(3.3),10.5(3.2),200.6(2.3) +U,,8.417,,8.903,0.005,8.908,7.57 +233U,(1.59E5 a),10.1,(+/-)1.(3.),12.8,0.1,12.9,574.7(1.0) +234U,0.005,12.4,0,19.3,0,19.3,100.1(1.3) +235U,0.72,10.47,(+/-)1.3,13.78,0.2,14,680.9(1.1) +238U,99.275,8.402,0,8.871,0,8.871,2.68 +Np,(2.14E6 a),10.55,,14,0.5,14.5,175.9(2.9) +Pu,,,,,,, +238Pu,(87.74 a),14.1,0,25.0(1.8),0,25.0(1.8),558.(7.) +239Pu,(2.41E4 a),7.7,(+/-)1.3(1.9),7.5,0.2,7.7,1017.3(2.1) +240Pu,(6.56E3 a),3.5,0,1.54,0,1.54,289.6(1.4) +242Pu,(3.76E5 a),8.1,0,8.2,0,8.2,18.5 +Am,(7.37E3 a),8.3,(+/-)2.(7.),8.7,0.3,9.0(2.6),75.3(1.8) +Cm,,,,0,,, +244Cm,(18.10 a),9.5,0,11.3,0,11.3,16.2(1.2) +246Cm,(4.7E3 a),9.3,0,10.9,0,10.9,1.36 +248Cm,(3.5E5 a),7.7,0,7.5,0,7.5,3 +,,,,,,, diff --git a/pymatgen/analysis/fstar/xray_factors_2.csv b/pymatgen/analysis/fstar/xray_factors_2.csv new file mode 100644 index 00000000000..7c39e2ae77b --- /dev/null +++ b/pymatgen/analysis/fstar/xray_factors_2.csv @@ -0,0 +1,212 @@ +atom,method,a1,b1,a2,b2,a3,b3,a4,b4,c,Maximum error,q,Mean error +H,SDS,0.493002,10.5109,0.322912,26.1257,0.140191,3.14236,0.04081,57.7997,0.003038,0,0,0 +H1-,HF,0.897661,53.1368,0.565616,15.187,0.415815,186.576,0.116973,3.56709,0.002389,0.002,0.09,0.001 +He,RHF,0.8734,9.1037,0.6309,3.3568,0.3112,22.9276,0.178,0.9821,0.0064,0.001,1.01,0 +Li,RHF,1.1282,3.9546,0.7508,1.0524,0.6175,85.3905,0.4653,168.261,0.0377,0.005,2,0.001 +Li1+,RHF,0.6968,4.6237,0.7888,1.9557,0.3414,0.6316,0.1563,10.0953,0.0167,0.001,1.78,0 +Be,RHF,1.5919,43.6427,1.1278,1.8623,0.5391,103.483,0.7029,0.542,0.0385,0.003,0.56,0.001 +Be2+,RHF,6.2603,0.0027,0.8849,0.8313,0.7993,2.2758,0.1647,5.1146,-6.1092,0.001,1.97,0 +B,RHF,2.0545,23.2185,1.3326,1.021,1.0979,60.3498,0.7068,0.1403,-0.1932,0.002,0.75,0.001 +C,RHF,2.31,20.8439,1.02,10.2075,1.5886,0.5687,0.865,51.6512,0.2156,0.006,2,0.001 +Cval,HF,2.26069,22.6907,1.56165,0.656665,1.05075,9.75618,0.839259,55.5949,0.286977,0.001,0.16,0 +N,RHF,12.2126,0.0057,3.1322,9.8933,2.0125,28.9975,1.1663,0.5826,-11.529,0.007,0.11,0.002 +O,RHF,3.0485,13.2771,2.2868,5.7011,1.5463,0.3239,0.867,32.9089,0.2508,0.001,0.22,0 +O1-,HF,4.1916,12.8573,1.63969,4.17236,1.52673,47.0179,-20.307,-0.01404,21.9412,0.011,1.5,0.004 +F,RHF,3.5392,10.2825,2.6412,4.2944,1.517,0.2615,1.0243,26.1476,0.2776,0.001,0.01,0 +F1-,HF,3.6322,5.27756,3.51057,14.7353,1.26064,0.442258,0.940706,47.3437,0.653396,0.003,0.09,0.001 +Ne,RHF,3.9553,8.4042,3.1125,3.4262,1.4546,0.2306,1.1251,21.7184,0.3515,0.002,0.25,0.001 +Na,RHF,4.7626,3.285,3.1736,8.8422,1.2674,0.3136,1.1128,129.424,0.676,0.009,0.13,0.002 +Na1+,RHF,3.2565,2.6671,3.9362,6.1153,1.3998,0.2001,1.0032,14.039,0.404,0.001,0.7,0 +Mg,RHF,5.4204,2.8275,2.1735,79.2611,1.2269,0.3808,2.3073,7.1937,0.8584,0.015,0.08,0.003 +Mg2+,RHF,3.4988,2.1676,3.8378,4.7542,1.3284,0.185,0.8497,10.1411,0.4853,0.001,1.34,0 +Al,RHF,6.4202,3.0387,1.9002,0.7426,1.5936,31.5472,1.9646,85.0886,1.1151,0.018,2,0.005 +Al3+,HF,4.17448,1.93816,3.3876,4.14553,1.20296,0.228753,0.528137,8.28524,0.706786,0,1.5,0 +Siv,RHF,6.2915,2.4386,3.0353,32.3337,1.9891,0.6785,1.541,81.6937,1.1407,0.009,2,0.002 +Sival,HF,5.66269,2.6652,3.07164,38.6634,2.62446,0.916946,1.3932,93.5458,1.24707,0.001,0.53,0.001 +Si4+,HF,4.43918,1.64167,3.20345,3.43757,1.19453,0.2149,0.41653,6.65365,0.746297,0,1.5,0 +P,RHF,6.4345,1.9067,4.1791,27.157,1.78,0.526,1.4908,68.1645,1.1149,0.003,0.65,0.001 +S,RHF,6.9053,1.4679,5.2034,22.2151,1.4379,0.2536,1.5863,56.172,0.8669,0.005,0.67,0.002 +Cl,RHF,11.4604,0.0104,7.1964,1.1662,6.2556,18.5194,1.6455,47.7784,-9.5574,0.007,0.78,0.003 +Cl1-,RHF,18.2915,0.0066,7.2084,1.1717,6.5337,19.5424,2.3386,60.4486,-16.378,0.007,0.76,0.003 +Ar,RHF,7.4845,0.9072,6.7723,14.8407,0.6539,43.8983,1.6442,33.3929,1.4445,0.029,2,0.006 +K,RHF,8.2186,12.7949,7.4398,0.7748,1.0519,213.187,0.8659,41.6841,1.4228,0.011,0.9,0.005 +K1+,RHF,7.9578,12.6331,7.4917,0.7674,6.359,-0.002,1.1915,31.9128,-4.9978,0.011,0.91,0.005 +Ca,RHF,8.6266,10.4421,7.3873,0.6599,1.5899,85.7484,1.0211,178.437,1.3751,0.016,0.99,0.006 +Ca2+,RHF,15.6348,-0.0074,7.9518,0.6089,8.4372,10.3116,0.8537,25.9905,-14.875,0.017,2,0.004 +Sc,RHF,9.189,9.0213,7.3679,0.5729,1.6409,136.108,1.468,51.3531,1.3329,0.014,1.07,0.006 +Sc3+,HF,13.4008,0.29854,8.0273,7.9629,1.65943,-0.28604,1.57936,16.0662,-6.6667,0.002,1.5,0 +Ti,RHF,9.7595,7.8508,7.3558,0.5,1.6991,35.6338,1.9021,116.105,1.2807,0.014,2,0.006 +Ti2+,HF,9.11423,7.5243,7.62174,0.457585,2.2793,19.5361,0.087899,61.6558,0.897155,0.006,1.5,0.001 +Ti3+,HF,17.7344,0.22061,8.73816,7.04716,5.25691,-0.15762,1.92134,15.9768,-14.652,0.001,0,0 +Ti4+,HF,19.5114,0.178847,8.23473,6.67018,2.01341,-0.29263,1.5208,12.9464,-13.280,0.002,1.5,0 +V,RHF,10.2971,6.8657,7.3511,0.4385,2.0703,26.8938,2.0571,102.478,1.2199,0.014,2,0.005 +V2+,RHF,10.106,6.8818,7.3541,0.4409,2.2884,20.3004,0.0223,115.122,1.2298,0.015,2,0.004 +V3+,HF,9.43141,6.39535,7.7419,0.383349,2.15343,15.1908,0.016865,63.969,0.656565,0.004,1.5,0.001 +V5+,HF,15.6887,0.679003,8.14208,5.40135,2.03081,9.97278,-9.5760,0.940464,1.7143,0,0.34,0 +Cr,RHF,10.6406,6.1038,7.3537,0.392,3.324,20.2626,1.4922,98.7399,1.1832,0.011,2,0.004 +Cr2+,HF,9.54034,5.66078,7.7509,0.344261,3.58274,13.3075,0.509107,32.4224,0.616898,0.002,1.5,0 +Cr3+,HF,9.6809,5.59463,7.81136,0.334393,2.87603,12.8288,0.113575,32.8761,0.518275,0.002,1.5,0 +Mn,RHF,11.2819,5.3409,7.3573,0.3432,3.0193,17.8674,2.2441,83.7543,1.0896,0.009,2,0.004 +Mn2+,RHF,10.8061,5.2796,7.362,0.3435,3.5268,14.343,0.2184,41.3235,1.0874,0.009,2,0.002 +Mn3+,HF,9.84521,4.91797,7.87194,0.294393,3.56531,10.8171,0.323613,24.1281,0.393974,0.001,1.5,0 +Mn4+,HF,9.96253,4.8485,7.97057,0.283303,2.76067,10.4852,0.054447,27.573,0.251877,0.001,1.5,0 +Fe,RHF,11.7695,4.7611,7.3573,0.3072,3.5222,15.3535,2.3045,76.8805,1.0369,0.011,0.08,0.004 +Fe2+,RHF,11.0424,4.6538,7.374,0.3053,4.1346,12.0546,0.4399,31.2809,1.0097,0.008,2,0.002 +Fe3+,RHF,11.1764,4.6147,7.3863,0.3005,3.3948,11.6729,0.0724,38.5566,0.9707,0.008,2,0.002 +Co,RHF,12.2841,4.2791,7.3409,0.2784,4.0034,13.5359,2.3488,71.1692,1.0118,0.013,0.08,0.004 +Co2+,RHF,11.2296,4.1231,7.3883,0.2726,4.7393,10.2443,0.7108,25.6466,0.9324,0.006,2,0.001 +Co3+,HF,10.338,3.90969,7.88173,0.238668,4.76795,8.35583,0.725591,18.3491,0.286667,0,1.5,0 +Ni,RHF,12.8376,3.8785,7.292,0.2565,4.4438,12.1763,2.38,66.3421,1.0341,0.014,0.08,0.004 +Ni2+,RHF,11.4166,3.6766,7.4005,0.2449,5.3442,8.873,0.9773,22.1626,0.8614,0.003,2,0.001 +Ni3+,HF,10.7806,3.5477,7.75868,0.22314,5.22746,7.64468,0.847114,16.9673,0.386044,0,0.57,0 +Cu,RHF,13.338,3.5828,7.1676,0.247,5.6158,11.3966,1.6735,64.8126,1.191,0.015,0.08,0.005 +Cu1+,RHF,11.9475,3.3669,7.3573,0.2274,6.2455,8.6625,1.5578,25.8487,0.89,0.003,0.24,0.001 +Cu2+,HF,11.8168,3.37484,7.11181,0.244078,5.78135,7.9876,1.14523,19.897,1.14431,0.001,0.26,0 +Zn,RHF,14.0743,3.2655,7.0318,0.2333,5.1652,10.3163,2.41,58.7097,1.3041,0.016,0.08,0.005 +Zn2+,RHF,11.9719,2.9946,7.3862,0.2031,6.4668,7.0826,1.394,18.0995,0.7807,0.001,0.62,0 +Ga,RHF,15.2354,3.0669,6.7006,0.2412,4.3591,10.7805,2.9623,61.4135,1.7189,0.025,0.08,0.008 +Ga3+,HF,12.692,2.81262,6.69883,0.22789,6.06692,6.36441,1.0066,14.4122,1.53545,0.008,1.45,0 +Ge,RHF,16.0816,2.8509,6.3747,0.2516,3.7068,11.4468,3.683,54.7625,2.1313,0.024,0.08,0.008 +Ge4+,HF,12.9172,2.53718,6.70003,0.205855,6.06791,5.47913,0.859041,11.603,1.45572,0,0.32,0 +As,RHF,16.6723,2.6345,6.0701,0.2647,3.4313,12.9479,4.2779,47.7972,2.531,0.019,0.09,0.008 +Se,RHF,17.0006,2.4098,5.8196,0.2726,3.9731,15.2372,4.3543,43.8163,2.8409,0.016,2,0.006 +Br,RHF,17.1789,2.1723,5.2358,16.5796,5.6377,0.2609,3.9851,41.4328,2.9557,0.012,2,0.004 +Br1-,RHF,17.1718,2.2059,6.3338,19.3345,5.5754,0.2871,3.7272,58.1535,3.1776,0.016,2,0.006 +Kr,RHF,17.3555,1.9384,6.7286,16.5623,5.5493,0.2261,3.5375,39.3972,2.825,0.008,2,0.002 +Rb,RHF,17.1784,1.7888,9.6435,17.3151,5.1399,0.2748,1.5292,164.934,3.4873,0.028,0.12,0.008 +Rb1+,RHF,17.5816,1.7139,7.6598,14.7957,5.8981,0.1603,2.7817,31.2087,2.0782,0.002,1.99,0.001 +Sr,RHF,17.5663,1.5564,9.8184,14.0988,5.422,0.1664,2.6694,132.376,2.5064,0.021,0.13,0.005 +Sr2+,RHF,18.0874,1.4907,8.1373,12.6963,2.5654,24.5651,-34.193,-0.01380,41.4025,0.008,2,0.002 +Y,*RHF,17.776,1.4029,10.2946,12.8006,5.72629,0.125599,3.26588,104.354,1.91213,0.028,0.07,0.006 +Y3+,*DS,17.9268,1.35417,9.1531,11.2145,1.76795,22.6599,-33.108,-0.01319,40.2602,0.005,2,0.001 +Zr,*RHF,17.8765,1.27618,10.948,11.916,5.41732,0.117622,3.65721,87.6627,2.06929,0.035,0.07,0.008 +Zr4+,*DS,18.1668,1.2148,10.0562,10.1483,1.01118,21.6054,-2.6479,-0.10276,9.41454,0.004,2,0.001 +Nb,*RHF,17.6142,1.18865,12.0144,11.766,4.04183,0.204785,3.53346,69.7957,3.75591,0.042,0.08,0.011 +Nb3+,*DS,19.8812,0.019175,18.0653,1.13305,11.0177,10.1621,1.94715,28.3389,-12.912,0.006,2,0.002 +Nb5+,*DS,17.9163,1.12446,13.3417,0.028781,10.799,9.28206,0.337905,25.7228,-6.3934,0.007,2,0.003 +Mo,RHF,3.7025,0.2772,17.2356,1.0958,12.8876,11.004,3.7429,61.6584,4.3875,0.046,0.08,0.012 +Mo3+,*DS,21.1664,0.014734,18.2017,1.03031,11.7423,9.53659,2.30951,26.6307,-14.421,0.009,2,0.003 +Mo5+,*DS,21.0149,0.014345,18.0992,1.02238,11.4632,8.78809,0.740625,23.3452,-14.316,0.01,2,0.003 +Mo6+,*DS,17.8871,1.03649,11.175,8.48061,6.57891,0.058881,0,0,0.344941,0.014,0,0.006 +Tc,*RHF,19.1301,0.864132,11.0948,8.14487,4.64901,21.5707,2.71263,86.8472,5.40428,0.061,2,0.011 +Ru,*RHF,19.2674,0.80852,12.9182,8.43467,4.86337,24.7997,1.56756,94.2928,5.37874,0.041,2,0.006 +Ru3+,*DS,18.5638,0.847329,13.2885,8.37164,9.32602,0.017662,3.00964,22.887,-3.1892,0.013,2,0.004 +Ru4+,*DS,18.5003,0.844582,13.1787,8.12534,4.71304,0.36495,2.18535,20.8504,1.42357,0.014,2,0.004 +Rh,*RHF,19.2957,0.751536,14.3501,8.21758,4.73425,25.8749,1.28918,98.6062,5.328,0.021,2,0.004 +Rh3+,*DS,18.8785,0.764252,14.1259,7.84438,3.32515,21.2487,-6.1989,-0.01036,11.8678,0.014,2,0.004 +Rh4+,*DS,18.8545,0.760825,13.9806,7.62436,2.53464,19.3317,-5.6526,-0.01020,11.2835,0.014,2,0.003 +Pd,*RHF,19.3319,0.698655,15.5017,7.98929,5.29537,25.2052,0.605844,76.8986,5.26593,0.012,1.08,0.005 +Pd2+,*DS,19.1701,0.696219,15.2096,7.55573,4.32234,22.5057,0,0,5.2916,0.011,2,0.004 +Pd4+,*DS,19.2493,0.683839,14.79,7.14833,2.89289,17.9144,-7.9492,0.005127,13.0174,0.014,2,0.003 +Ag,RHF,19.2808,0.6446,16.6885,7.4726,4.8045,24.6605,1.0463,99.8156,5.179,0.016,1.14,0.007 +Ag1+,*DS,19.1812,0.646179,15.9719,7.19123,5.27475,21.7326,0.357534,66.1147,5.21572,0.012,1.13,0.005 +Ag2+,*DS,19.1643,0.645643,16.2456,7.18544,4.3709,21.4072,0,0,5.21404,0.011,1.14,0.005 +Cd,RHF,19.2214,0.5946,17.6444,6.9089,4.461,24.7008,1.6029,87.4825,5.0694,0.02,2,0.008 +Cd2+,*DS,19.1514,0.597922,17.2535,6.80639,4.47128,20.2521,0,0,5.11937,0.014,1.17,0.007 +In,RHF,19.1624,0.5476,18.5596,6.3776,4.2948,25.8499,2.0396,92.8029,4.9391,0.027,2,0.009 +In3+,*DS,19.1045,0.551522,18.1108,6.3247,3.78897,17.3595,0,0,4.99635,0.022,2,0.007 +Sn,RHF,19.1889,5.8303,19.1005,0.5031,4.4585,26.8909,2.4663,83.9571,4.7821,0.032,2,0.009 +Sn2+,RHF,19.1094,0.5036,19.0548,5.8378,4.5648,23.3752,0.487,62.2061,4.7861,0.032,2,0.009 +Sn4+,RHF,18.9333,5.764,19.7131,0.4655,3.4182,14.0049,0.0193,-0.75830,3.9182,0.016,2,0.004 +Sb,RHF,19.6418,5.3034,19.0455,0.4607,5.0371,27.9074,2.6827,75.2825,4.5909,0.035,2,0.009 +Sb3+,*DS,18.9755,0.467196,18.933,5.22126,5.10789,19.5902,0.288753,55.5113,4.69626,0.028,2,0.007 +Sb5+,*DS,19.8685,5.44853,19.0302,0.467973,2.41253,14.1259,0,0,4.69263,0.03,2,0.008 +Te,*RHF,19.9644,4.81742,19.0138,0.420885,6.14487,28.5284,2.5239,70.8403,4.352,0.038,2,0.009 +I,RHF,20.1472,4.347,18.9949,0.3814,7.5138,27.766,2.2735,66.8776,4.0712,0.037,2,0.009 +I1-,RHF,20.2332,4.3579,18.997,0.3815,7.8069,29.5259,2.8868,84.9304,4.0714,0.038,2,0.009 +Xe,RHF,20.2933,3.9282,19.0298,0.344,8.9767,26.4659,1.99,64.2658,3.7118,0.038,2,0.009 +Cs,RHF,20.3892,3.569,19.1062,0.3107,10.662,24.3879,1.4953,213.904,3.3352,0.032,2,0.01 +Cs1+,RHF,20.3524,3.552,19.1278,0.3086,10.2821,23.7128,0.9615,59.4565,3.2791,0.037,2,0.009 +Ba,RHF,20.3361,3.216,19.297,0.2756,10.888,20.2073,2.6959,167.202,2.7731,0.032,2,0.009 +Ba2+,*DS,20.1807,3.21367,19.1136,0.28331,10.9054,20.0558,0.77634,51.746,3.02902,0.029,2,0.007 +La,*RHF,20.578,2.94817,19.599,0.244475,11.3727,18.7726,3.28719,133.124,2.14678,0.032,2,0.009 +La3+,*DS,20.2489,2.9207,19.3763,0.250698,11.6323,17.8211,0.336048,54.9453,2.4086,0.028,2,0.007 +Ce,*RHF,21.1671,2.81219,19.7695,0.226836,11.8513,17.6083,3.33049,127.113,1.86264,0.026,2,0.008 +Ce3+,*DS,20.8036,2.77691,19.559,0.23154,11.9369,16.5408,0.612376,43.1692,2.09013,0.023,2,0.005 +Ce4+,*DS,20.3235,2.65941,19.8186,0.21885,12.1233,15.7992,0.144583,62.2355,1.5918,0.026,2,0.007 +Pr,*RHF,22.044,2.77393,19.6697,0.222087,12.3856,16.7669,2.82428,143.644,2.0583,0.021,0.12,0.007 +Pr3+,*DS,21.3727,2.6452,19.7491,0.214299,12.1329,15.323,0.97518,36.4065,1.77132,0.019,2,0.004 +Pr4+,*DS,20.9413,2.54467,20.0539,0.202481,12.4668,14.8137,0.296689,45.4643,1.24285,0.021,2,0.005 +Nd,*RHF,22.6845,2.66248,19.6847,0.210628,12.774,15.885,2.85137,137.903,1.98486,0.024,0.13,0.007 +Nd3+,*DS,21.961,2.52722,19.9339,0.199237,12.12,14.1783,1.51031,30.8717,1.47588,0.015,2,0.003 +Pm,*RHF,23.3405,2.5627,19.6095,0.202088,13.1235,15.1009,2.87516,132.721,2.02876,0.026,0.13,0.008 +Pm3+,*DS,22.5527,2.4174,20.1108,0.185769,12.0671,13.1275,2.07492,27.4491,1.19499,0.012,2,0.002 +Sm,*RHF,24.0042,2.47274,19.4258,0.196451,13.4396,14.3996,2.89604,128.007,2.20963,0.029,0.13,0.009 +Sm3+,*DS,23.1504,2.31641,20.2599,0.174081,11.9202,12.1571,2.71488,24.8242,0.954586,0.009,2,0.002 +Eu,RHF,24.6274,2.3879,19.0886,0.1942,13.7603,13.7546,2.9227,123.174,2.5745,0.031,0.14,0.01 +Eu2+,*DS,24.0063,2.27783,19.9504,0.17353,11.8034,11.6096,3.87243,26.5156,1.36389,0.004,2,0.002 +Eu3+,*DS,23.7497,2.22258,20.3745,0.16394,11.8509,11.311,3.26503,22.9966,0.759344,0.006,2,0.001 +Gd,*RHF,25.0709,2.25341,19.0798,0.181951,13.8518,12.9331,3.54545,101.398,2.4196,0.036,0.15,0.011 +Gd3+,*DS,24.3466,2.13553,20.4208,0.155525,11.8708,10.5782,3.7149,21.7029,0.645089,0.004,2,0.001 +Tb,*RHF,25.8976,2.24256,18.2185,0.196143,14.3167,12.6648,2.95354,115.362,3.58324,0.035,0.14,0.012 +Tb3+,*DS,24.9559,2.05601,20.3271,0.149525,12.2471,10.0499,3.773,21.2773,0.691967,0.005,0,0.001 +Dy,*RHF,26.507,2.1802,17.6383,0.202172,14.5596,12.1899,2.96577,111.874,4.29728,0.037,0.15,0.013 +Dy3+,*DS,25.5395,1.9804,20.2861,0.143384,11.9812,9.34972,4.50073,19.581,0.68969,0.003,0,0.001 +Ho,*RHF,26.9049,2.07051,17.294,0.19794,14.5583,11.4407,3.63837,92.6566,4.56796,0.04,0.15,0.013 +Ho3+,*DS,26.1296,1.91072,20.0994,0.139358,11.9788,8.80018,4.93676,18.5908,0.852795,0.003,0,0.001 +Er,*RHF,27.6563,2.07356,16.4285,0.223545,14.9779,11.3604,2.98233,105.703,5.92046,0.04,0.15,0.015 +Er3+,*DS,26.722,1.84659,19.7748,0.13729,12.1506,8.36225,5.17379,17.8974,1.17613,0.003,0,0.001 +Tm,*RHF,28.1819,2.02859,15.8851,0.238849,15.1542,10.9975,2.98706,102.961,6.75621,0.041,0.15,0.016 +Tm3+,*DS,27.3083,1.78711,19.332,0.136974,12.3339,7.96778,5.38348,17.2922,1.63929,0.003,0,0.001 +Yb,*RHF,28.6641,1.9889,15.4345,0.257119,15.3087,10.6647,2.98963,100.417,7.56672,0.042,0.15,0.016 +Yb2+,*DS,28.1209,1.78503,17.6817,0.15997,13.3335,8.18304,5.14657,20.39,3.70983,0.008,0,0.003 +Yb3+,*DS,27.8917,1.73272,18.7614,0.13879,12.6072,7.64412,5.47647,16.8153,2.26001,0.003,0,0.002 +Lu,*RHF,28.9476,1.90182,15.2208,9.98519,15.1,0.261033,3.71601,84.3298,7.97628,0.043,0.16,0.016 +Lu3+,*DS,28.4628,1.68216,18.121,0.142292,12.8429,7.33727,5.59415,16.3535,2.97573,0.004,0.14,0.002 +Hf,*RHF,29.144,1.83262,15.1726,9.5999,14.7586,0.275116,4.30013,72.029,8.58154,0.047,0.08,0.016 +Hf4+,*DS,28.8131,1.59136,18.4601,0.128903,12.7285,6.76232,5.59927,14.0366,2.39699,0.002,0,0.001 +Ta,*RHF,29.2024,1.77333,15.2293,9.37046,14.5135,0.295977,4.76492,63.3644,9.24354,0.049,0.08,0.017 +Ta5+,*DS,29.1587,1.50711,18.8407,0.116741,12.8268,6.31524,5.38695,12.4244,1.78555,0.002,2,0.001 +W,*RHF,29.0818,1.72029,15.43,9.2259,14.4327,0.321703,5.11982,57.056,9.8875,0.051,0.09,0.017 +W6+,*DS,29.4936,1.42755,19.3763,0.104621,13.0544,5.93667,5.06412,11.1972,1.01074,0.001,0,0 +Re,*RHF,28.7621,1.67191,15.7189,9.09227,14.5564,0.3505,5.44174,52.0861,10.472,0.052,0.09,0.017 +Os,*RHF,28.1894,1.62903,16.155,8.97948,14.9305,0.382661,5.67589,48.1647,11.0005,0.051,0.09,0.017 +Os4+,*DS,30.419,1.37113,15.2637,6.84706,14.7458,0.165191,5.06795,18.003,6.49804,0.006,0.29,0.003 +Ir,*RHF,27.3049,1.59279,16.7296,8.86553,15.6115,0.417916,5.83377,45.0011,11.4722,0.05,0.09,0.017 +Ir3+,*DS,30.4156,1.34323,15.862,7.10909,13.6145,0.204633,5.82008,20.3254,8.27903,0.009,0.28,0.004 +Ir4+,*DS,30.7058,1.30923,15.5512,6.71983,14.2326,0.167252,5.53672,17.4911,6.96824,0.006,0.29,0.003 +Pt,*RHF,27.0059,1.51293,17.7639,8.81174,15.7131,0.424593,5.7837,38.6103,11.6883,0.046,0.1,0.016 +Pt2+,*DS,29.8429,1.32927,16.7224,7.38979,13.2153,0.263297,6.35234,22.9426,9.85329,0.014,0,0.006 +Pt4+,*DS,30.9612,1.24813,15.9829,6.60834,13.7348,0.16864,5.92034,16.9392,7.39534,0.006,0.14,0.003 +Au,RHF,16.8819,0.4611,18.5913,8.6216,25.5582,1.4826,5.86,36.3956,12.0658,0.045,0.1,0.015 +Au1+,*DS,28.0109,1.35321,17.8204,7.7395,14.3359,0.356752,6.58077,26.4043,11.2299,0.023,0.12,0.009 +Au3+,*DS,30.6886,1.2199,16.9029,6.82872,12.7801,0.212867,6.52354,18.659,9.0968,0.009,0.14,0.004 +Hg,RHF,20.6809,0.545,19.0417,8.4484,21.6575,1.5729,5.9676,38.3246,12.6089,0.046,0.1,0.017 +Hg1+,*DS,25.0853,1.39507,18.4973,7.65105,16.8883,0.443378,6.48216,28.2262,12.0205,0.027,0.12,0.011 +Hg2+,*DS,29.5641,1.21152,18.06,7.05639,12.8374,0.284738,6.89912,20.7482,10.6268,0.013,0,0.006 +Tl,*RHF,27.5446,0.65515,19.1584,8.70751,15.538,1.96347,5.52593,45.8149,13.1746,0.059,0.09,0.021 +Tl1+,*DS,21.3985,1.4711,20.4723,0.517394,18.7478,7.43463,6.82847,28.8482,12.5258,0.028,0.12,0.011 +Tl3+,*DS,30.8695,1.1008,18.3481,6.53852,11.9328,0.219074,7.00574,17.2114,9.8027,0.008,0.01,0.004 +Pb,RHF,31.0617,0.6902,13.0637,2.3576,18.442,8.618,5.9696,47.2579,13.4118,0.06,2,0.021 +Pb2+,*DS,21.7886,1.3366,19.5682,0.488383,19.1406,6.7727,7.01107,23.8132,12.4734,0.02,2,0.008 +Pb4+,*DS,32.1244,1.00566,18.8003,6.10926,12.0175,0.147041,6.96886,14.714,8.08428,0.005,0.31,0.002 +Bi,RHF,33.3689,0.704,12.951,2.9238,16.5877,8.7937,6.4692,48.0093,13.5782,0.065,2,0.02 +Bi3+,*DS,21.8053,1.2356,19.5026,6.24149,19.1053,0.469999,7.10295,20.3185,12.4711,0.015,2,0.006 +Bi5+,*DS,33.5364,0.91654,25.0946,0.39042,19.2497,5.71414,6.91555,12.8285,-6.7994,0.003,0,0.001 +Po,*RHF,34.6726,0.700999,15.4733,3.55078,13.1138,9.55642,7.02588,47.0045,13.677,0.066,2,0.018 +At,*RHF,35.3163,0.68587,19.0211,3.97458,9.49887,11.3824,7.42518,45.4715,13.7108,0.062,2,0.015 +Rn,RHF,35.5631,0.6631,21.2816,4.0691,8.0037,14.0422,7.4433,44.2473,13.6905,0.054,2,0.012 +Fr,*RHF,35.9299,0.646453,23.0547,4.17619,12.1439,23.1052,2.11253,150.645,13.7247,0.055,2,0.017 +Ra,*RHF,35.763,0.616341,22.9064,3.87135,12.4739,19.9887,3.21097,142.325,13.6211,0.037,2,0.012 +Ra2+,*DS,35.215,0.604909,21.67,3.5767,7.91342,12.601,7.65078,29.8436,13.5431,0.029,2,0.006 +Ac,*RHF,35.6597,0.589092,23.1032,3.65155,12.5977,18.599,4.08655,117.02,13.5266,0.03,0.06,0.009 +Ac3+,*DS,35.1736,0.579689,22.1112,3.41437,8.19216,12.9187,7.05545,25.9443,13.4637,0.021,2,0.004 +Th,*RHF,35.5645,0.563359,23.4219,3.46204,12.7473,17.8309,4.80703,99.1722,13.4314,0.031,0.07,0.008 +Th4+,*DS,35.1007,0.555054,22.4418,3.24498,9.78554,13.4661,5.29444,23.9533,13.376,0.014,2,0.002 +Pa,*RHF,35.8847,0.547751,23.2948,3.41519,14.1891,16.9235,4.17287,105.251,13.4287,0.033,0.06,0.01 +U,RHF,36.0228,0.5293,23.4128,3.3253,14.9491,16.0927,4.188,100.613,13.3966,0.035,0.07,0.01 +U3+,*DS,35.5747,0.52048,22.5259,3.12293,12.2165,12.7148,5.37073,26.3394,13.3092,0.009,2,0.002 +U4+,*DS,35.3715,0.516598,22.5326,3.05053,12.0291,12.5723,4.7984,23.4582,13.2671,0.007,2,0.001 +U6+,*DS,34.8509,0.507079,22.7584,2.8903,14.0099,13.1767,1.21457,25.2017,13.1665,0.003,2,0.001 +Np,*RHF,36.1874,0.511929,23.5964,3.25396,15.6402,15.3622,4.1855,97.4908,13.3573,0.037,0.07,0.011 +Np3+,*DS,35.7074,0.502322,22.613,3.03807,12.9898,12.1449,5.43227,25.4928,13.2544,0.006,2,0.002 +Np4+,*DS,35.5103,0.498626,22.5787,2.96627,12.7766,11.9484,4.92159,22.7502,13.2116,0.005,2,0.001 +Np6+,*DS,35.0136,0.48981,22.7286,2.81099,14.3884,12.33,1.75669,22.6581,13.113,0.002,2,0.001 +Pu,*RHF,36.5254,0.499384,23.8083,3.26371,16.7707,14.9455,3.47947,105.98,13.3812,0.038,0.14,0.013 +Pu3+,*DS,35.84,0.484938,22.7169,2.96118,13.5807,11.5331,5.66016,24.3992,13.1991,0.005,2,0.001 +Pu4+,*DS,35.6493,0.481422,22.646,2.8902,13.3595,11.316,5.18831,21.8301,13.1555,0.003,2,0.001 +Pu6+,*DS,35.1736,0.473204,22.7181,2.73848,14.7635,11.553,2.28678,20.9303,13.0582,0.001,1.36,0.001 +Am,*RHF,36.6706,0.483629,24.0992,3.20647,17.3415,14.3136,3.49331,102.273,13.3592,0.04,0.07,0.013 +Cm,*RHF,36.6488,0.465154,24.4096,3.08997,17.399,13.4346,4.21665,88.4834,13.2887,0.041,0.07,0.013 +Bk,*RHF,36.7881,0.451018,24.7736,3.04619,17.8919,12.8946,4.23284,86.003,13.2754,0.042,0.07,0.014 +Cf,*RHF,36.9185,0.437533,25.1995,3.00775,18.3317,12.4044,4.24391,83.7881,13.2674,0.043,0.07,0.014 diff --git a/pymatgen/analysis/tests/test_fstar.py b/pymatgen/analysis/tests/test_fstar.py new file mode 100644 index 00000000000..4318b549624 --- /dev/null +++ b/pymatgen/analysis/tests/test_fstar.py @@ -0,0 +1,30 @@ + +import os + +from pymatgen.analysis.fstar.fstar import FStarDiagram +from pymatgen.util.testing import PymatgenTest +from pymatgen.io.cif import CifParser + + +class Test_FStarDiagram(PymatgenTest): + + def setUp(self): + + self.cif_list = [file for file in os.listdir(self.TEST_FILES_DIR / "fstar_data")] + self.struct_list = [CifParser(self.TEST_FILES_DIR / "fstar_data" / file).get_structures(primitive=False)[0] + for file in self.cif_list] + self.fstar = FStarDiagram(structures=self.struct_list) + + def test_edit_fstar_diagram(self): + + self.assertEqual(self.fstar.site_labels, ['[0. 0. 0.]Li', '[0. 0. 0.5]Co', '[0. 0. 0.25]O']) + new = FStarDiagram(structures=self.struct_list) + self.assertEqual(self.fstar.plot, new.plot) + new.edit_fstar_diagram(combine_list=[['[0. 0. 0.5]Co', '[0. 0. 0.]Li']]) + self.assertEqual(new.site_labels, ['[0. 0. 0.]Li', '[0. 0. 0.5]Co', '[0. 0. 0.25]O', + "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"]) + self.assertEqual(list(new.coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].values), + list(self.fstar.coords['[0. 0. 0.]Li'].values+self.fstar.coords['[0. 0. 0.5]Co'].values)) + self.assertEqual(self.fstar.plot, new.plot) + new.edit_fstar_diagram(plot_list=['[0. 0. 0.5]Co', '[0. 0. 0.25]O', '[0. 0. 0.]Li']) + self.assertTrue(self.fstar.plot != new.plot) \ No newline at end of file diff --git a/test_files/fstar_data/test_nmc_Ni_excess11.cif b/test_files/fstar_data/test_nmc_Ni_excess11.cif new file mode 100644 index 00000000000..ec6ba0f600f --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess11.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.99 + Li2 Ni a 3 0 0 0 0.01 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess12.cif b/test_files/fstar_data/test_nmc_Ni_excess12.cif new file mode 100644 index 00000000000..02eca193e00 --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess12.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.98 + Li2 Ni a 3 0 0 0 0.02 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess13.cif b/test_files/fstar_data/test_nmc_Ni_excess13.cif new file mode 100644 index 00000000000..0ed0c1470d6 --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess13.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.97 + Li2 Ni a 3 0 0 0 0.03 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess14.cif b/test_files/fstar_data/test_nmc_Ni_excess14.cif new file mode 100644 index 00000000000..0a667334fac --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess14.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.96 + Li2 Ni a 3 0 0 0 0.04 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess15.cif b/test_files/fstar_data/test_nmc_Ni_excess15.cif new file mode 100644 index 00000000000..d037a296e1d --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess15.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.95 + Li2 Ni a 3 0 0 0 0.05 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess16.cif b/test_files/fstar_data/test_nmc_Ni_excess16.cif new file mode 100644 index 00000000000..dfdc4ee08af --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess16.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.94 + Li2 Ni a 3 0 0 0 0.060000000000000005 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess17.cif b/test_files/fstar_data/test_nmc_Ni_excess17.cif new file mode 100644 index 00000000000..0985d31df64 --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess17.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.9299999999999999 + Li2 Ni a 3 0 0 0 0.07 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess18.cif b/test_files/fstar_data/test_nmc_Ni_excess18.cif new file mode 100644 index 00000000000..1350f530c14 --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess18.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.9199999999999999 + Li2 Ni a 3 0 0 0 0.08 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess19.cif b/test_files/fstar_data/test_nmc_Ni_excess19.cif new file mode 100644 index 00000000000..49a6b35445d --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess19.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.9099999999999999 + Li2 Ni a 3 0 0 0 0.09 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_Ni_excess20.cif b/test_files/fstar_data/test_nmc_Ni_excess20.cif new file mode 100644 index 00000000000..62a1e9c5902 --- /dev/null +++ b/test_files/fstar_data/test_nmc_Ni_excess20.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.8999999999999999 + Li2 Ni a 3 0 0 0 0.09999999999999999 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite1.cif b/test_files/fstar_data/test_nmc_antisite1.cif new file mode 100644 index 00000000000..e933f1048d8 --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite1.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.323 + M4 Li b 3 0 0 0.5 0.01 + Li1 Li a 3 0 0 0 0.99 + Li2 Ni a 3 0 0 0 0.01 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite10.cif b/test_files/fstar_data/test_nmc_antisite10.cif new file mode 100644 index 00000000000..48d064f866c --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite10.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.23299999999999993 + M4 Li b 3 0 0 0.5 0.09999999999999999 + Li1 Li a 3 0 0 0 0.8999999999999999 + Li2 Ni a 3 0 0 0 0.09999999999999999 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite2.cif b/test_files/fstar_data/test_nmc_antisite2.cif new file mode 100644 index 00000000000..d209a4c8c60 --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite2.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.313 + M4 Li b 3 0 0 0.5 0.02 + Li1 Li a 3 0 0 0 0.98 + Li2 Ni a 3 0 0 0 0.02 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite3.cif b/test_files/fstar_data/test_nmc_antisite3.cif new file mode 100644 index 00000000000..c7e6cc7be82 --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite3.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.303 + M4 Li b 3 0 0 0.5 0.03 + Li1 Li a 3 0 0 0 0.97 + Li2 Ni a 3 0 0 0 0.03 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite4.cif b/test_files/fstar_data/test_nmc_antisite4.cif new file mode 100644 index 00000000000..09e5ad2fc21 --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite4.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.293 + M4 Li b 3 0 0 0.5 0.04 + Li1 Li a 3 0 0 0 0.96 + Li2 Ni a 3 0 0 0 0.04 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite5.cif b/test_files/fstar_data/test_nmc_antisite5.cif new file mode 100644 index 00000000000..f38b70fd791 --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite5.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.283 + M4 Li b 3 0 0 0.5 0.05 + Li1 Li a 3 0 0 0 0.95 + Li2 Ni a 3 0 0 0 0.05 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite6.cif b/test_files/fstar_data/test_nmc_antisite6.cif new file mode 100644 index 00000000000..85f7a04ac1c --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite6.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.27299999999999996 + M4 Li b 3 0 0 0.5 0.060000000000000005 + Li1 Li a 3 0 0 0 0.94 + Li2 Ni a 3 0 0 0 0.060000000000000005 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite7.cif b/test_files/fstar_data/test_nmc_antisite7.cif new file mode 100644 index 00000000000..60bcd54c089 --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite7.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.26299999999999996 + M4 Li b 3 0 0 0.5 0.07 + Li1 Li a 3 0 0 0 0.9299999999999999 + Li2 Ni a 3 0 0 0 0.07 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite8.cif b/test_files/fstar_data/test_nmc_antisite8.cif new file mode 100644 index 00000000000..0bf6872796e --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite8.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.25299999999999995 + M4 Li b 3 0 0 0.5 0.08 + Li1 Li a 3 0 0 0 0.9199999999999999 + Li2 Ni a 3 0 0 0 0.08 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_antisite9.cif b/test_files/fstar_data/test_nmc_antisite9.cif new file mode 100644 index 00000000000..2477aea4828 --- /dev/null +++ b/test_files/fstar_data/test_nmc_antisite9.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.24299999999999994 + M4 Li b 3 0 0 0.5 0.09 + Li1 Li a 3 0 0 0 0.9099999999999999 + Li2 Ni a 3 0 0 0 0.09 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/test_files/fstar_data/test_nmc_exp.cif b/test_files/fstar_data/test_nmc_exp.cif new file mode 100644 index 00000000000..9c58001b949 --- /dev/null +++ b/test_files/fstar_data/test_nmc_exp.cif @@ -0,0 +1,178 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.297 + M4 Li b 3 0 0 0.5 0.037 + Li1 Li a 3 0 0 0 0.963 + Li2 Ni a 3 0 0 0 0.037 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + From 634b871e370d0c78701b8ea6f47027c8b737314e Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Mon, 28 Aug 2023 13:10:18 -0400 Subject: [PATCH 02/23] update fstar --- pymatgen/analysis/fstar/fstar.py | 46 +--- pymatgen/analysis/fstar/xray_factors_2.csv | 212 ------------------ tests/analysis/fstar/test_fstar.py | 30 +++ tests/analysis/fstar/test_nmc_Ni_excess11.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess12.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess13.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess14.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess15.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess16.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess17.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess18.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess19.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_Ni_excess20.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite1.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite10.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite2.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite3.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite4.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite5.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite6.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite7.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite8.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_antisite9.cif | 179 +++++++++++++++ tests/analysis/fstar/test_nmc_exp.cif | 178 +++++++++++++++ 24 files changed, 3797 insertions(+), 249 deletions(-) delete mode 100644 pymatgen/analysis/fstar/xray_factors_2.csv create mode 100644 tests/analysis/fstar/test_fstar.py create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess11.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess12.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess13.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess14.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess15.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess16.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess17.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess18.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess19.cif create mode 100644 tests/analysis/fstar/test_nmc_Ni_excess20.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite1.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite10.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite2.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite3.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite4.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite5.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite6.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite7.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite8.cif create mode 100644 tests/analysis/fstar/test_nmc_antisite9.cif create mode 100644 tests/analysis/fstar/test_nmc_exp.cif diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index a64a777a5e4..60e91dd8dea 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -11,16 +11,10 @@ import os import numpy as np import pandas as pd -from pymatgen.symmetry.analyzer import SpacegroupAnalyzer import plotly.express as px -# Load in the form factors - -with open(os.path.join(os.path.dirname(__file__), - "xray_factors_2.csv")) as f: - X_RAY_SCATTER_DF = pd.read_csv(f) - # from https://it.iucr.org/Cb/ch6o1v0001/ table 6.1.1.4 +# Load in the neutron form factors with open(os.path.join(os.path.dirname(__file__), "neutron_factors.csv")) as f: NEUTRON_SCATTER_DF = pd.read_csv(f) @@ -32,23 +26,22 @@ class FStarDiagram: Take a list of structure objects and/or cifs and use them to generate an f* phase diagram. """ - def __init__(self, structures, scattering_type='X-ray_simple', custom_scatter=None): + def __init__(self, structures, scattering_type='X-ray', custom_scatter=None): """ Initialize the f* diagram generator with the list of structures and scattering type. Args: - structures(list): List of structure objects to use in the diagram. These must be symmetrized structure + structures(list): List of structure objects to use in the diagram. These MUST be symmetrized structure objects. - scattering_type(str): Type of scattering to use in the f* calculation. Defaults to 'X-ray_simple' - which uses the atomic number as the scattering factor. 'X-ray' and 'Neutron' are built in scattering - types which use X-ray and neutron scattering factors, respectively. 'Custom' allows the user to - supplement their own calculation with any set of scattering factors. + scattering_type(str): Type of scattering to use in the f* calculation. Defaults to 'X-ray' + which uses the atomic number as the scattering factor. 'Neutron' is a built in scattering + type which uses neutron scattering factors. 'Custom' allows the user to supplement their + own calculation with any set of scattering factors. custom_scatter(function): when using custom scattering set this equal to a global varialble that is equal to the custom scattering function. """ - self._structures = [SpacegroupAnalyzer(structure).get_symmetrized_structure() for structure in - structures] + self._structures = structures self._scatter = scattering_type self._custscat = custom_scatter self._equiv_inds = [struct.equivalent_indices for struct in self._structures] @@ -143,29 +136,8 @@ def get_fstar_coords(self): column = [label for label in self.site_labels if site_frac_coord in label] elements_and_occupancies = self._structures[ind1][site[0]].species.items() for sp, occ in elements_and_occupancies: - if self._scatter == 'X-ray_simple': - f_occ = sp.Z * occ if self._scatter == 'X-ray': - for i, n in enumerate(X_RAY_SCATTER_DF['atom'].values): - if hasattr(sp, "element"): - if n == str(sp.element): - f_occ = round( - sum([X_RAY_SCATTER_DF.loc[i]['a1'], X_RAY_SCATTER_DF.loc[i]['a2'], - X_RAY_SCATTER_DF.loc[i]['a3'], - X_RAY_SCATTER_DF.loc[i]['a4'], X_RAY_SCATTER_DF.loc[i]['c']]), 0) * occ - break - else: - continue - else: - if n == str(sp): - f_occ = round( - sum([X_RAY_SCATTER_DF.loc[i]['a1'], X_RAY_SCATTER_DF.loc[i]['a2'], - X_RAY_SCATTER_DF.loc[i]['a3'], - X_RAY_SCATTER_DF.loc[i]['a4'], X_RAY_SCATTER_DF.loc[i]['c']]), 0) * occ - break - else: - continue - + f_occ = sp.Z * occ if self._scatter == 'Neutron': for i, n in enumerate(NEUTRON_SCATTER_DF['Isotope'].values): if hasattr(sp, "element"): diff --git a/pymatgen/analysis/fstar/xray_factors_2.csv b/pymatgen/analysis/fstar/xray_factors_2.csv deleted file mode 100644 index 7c39e2ae77b..00000000000 --- a/pymatgen/analysis/fstar/xray_factors_2.csv +++ /dev/null @@ -1,212 +0,0 @@ -atom,method,a1,b1,a2,b2,a3,b3,a4,b4,c,Maximum error,q,Mean error -H,SDS,0.493002,10.5109,0.322912,26.1257,0.140191,3.14236,0.04081,57.7997,0.003038,0,0,0 -H1-,HF,0.897661,53.1368,0.565616,15.187,0.415815,186.576,0.116973,3.56709,0.002389,0.002,0.09,0.001 -He,RHF,0.8734,9.1037,0.6309,3.3568,0.3112,22.9276,0.178,0.9821,0.0064,0.001,1.01,0 -Li,RHF,1.1282,3.9546,0.7508,1.0524,0.6175,85.3905,0.4653,168.261,0.0377,0.005,2,0.001 -Li1+,RHF,0.6968,4.6237,0.7888,1.9557,0.3414,0.6316,0.1563,10.0953,0.0167,0.001,1.78,0 -Be,RHF,1.5919,43.6427,1.1278,1.8623,0.5391,103.483,0.7029,0.542,0.0385,0.003,0.56,0.001 -Be2+,RHF,6.2603,0.0027,0.8849,0.8313,0.7993,2.2758,0.1647,5.1146,-6.1092,0.001,1.97,0 -B,RHF,2.0545,23.2185,1.3326,1.021,1.0979,60.3498,0.7068,0.1403,-0.1932,0.002,0.75,0.001 -C,RHF,2.31,20.8439,1.02,10.2075,1.5886,0.5687,0.865,51.6512,0.2156,0.006,2,0.001 -Cval,HF,2.26069,22.6907,1.56165,0.656665,1.05075,9.75618,0.839259,55.5949,0.286977,0.001,0.16,0 -N,RHF,12.2126,0.0057,3.1322,9.8933,2.0125,28.9975,1.1663,0.5826,-11.529,0.007,0.11,0.002 -O,RHF,3.0485,13.2771,2.2868,5.7011,1.5463,0.3239,0.867,32.9089,0.2508,0.001,0.22,0 -O1-,HF,4.1916,12.8573,1.63969,4.17236,1.52673,47.0179,-20.307,-0.01404,21.9412,0.011,1.5,0.004 -F,RHF,3.5392,10.2825,2.6412,4.2944,1.517,0.2615,1.0243,26.1476,0.2776,0.001,0.01,0 -F1-,HF,3.6322,5.27756,3.51057,14.7353,1.26064,0.442258,0.940706,47.3437,0.653396,0.003,0.09,0.001 -Ne,RHF,3.9553,8.4042,3.1125,3.4262,1.4546,0.2306,1.1251,21.7184,0.3515,0.002,0.25,0.001 -Na,RHF,4.7626,3.285,3.1736,8.8422,1.2674,0.3136,1.1128,129.424,0.676,0.009,0.13,0.002 -Na1+,RHF,3.2565,2.6671,3.9362,6.1153,1.3998,0.2001,1.0032,14.039,0.404,0.001,0.7,0 -Mg,RHF,5.4204,2.8275,2.1735,79.2611,1.2269,0.3808,2.3073,7.1937,0.8584,0.015,0.08,0.003 -Mg2+,RHF,3.4988,2.1676,3.8378,4.7542,1.3284,0.185,0.8497,10.1411,0.4853,0.001,1.34,0 -Al,RHF,6.4202,3.0387,1.9002,0.7426,1.5936,31.5472,1.9646,85.0886,1.1151,0.018,2,0.005 -Al3+,HF,4.17448,1.93816,3.3876,4.14553,1.20296,0.228753,0.528137,8.28524,0.706786,0,1.5,0 -Siv,RHF,6.2915,2.4386,3.0353,32.3337,1.9891,0.6785,1.541,81.6937,1.1407,0.009,2,0.002 -Sival,HF,5.66269,2.6652,3.07164,38.6634,2.62446,0.916946,1.3932,93.5458,1.24707,0.001,0.53,0.001 -Si4+,HF,4.43918,1.64167,3.20345,3.43757,1.19453,0.2149,0.41653,6.65365,0.746297,0,1.5,0 -P,RHF,6.4345,1.9067,4.1791,27.157,1.78,0.526,1.4908,68.1645,1.1149,0.003,0.65,0.001 -S,RHF,6.9053,1.4679,5.2034,22.2151,1.4379,0.2536,1.5863,56.172,0.8669,0.005,0.67,0.002 -Cl,RHF,11.4604,0.0104,7.1964,1.1662,6.2556,18.5194,1.6455,47.7784,-9.5574,0.007,0.78,0.003 -Cl1-,RHF,18.2915,0.0066,7.2084,1.1717,6.5337,19.5424,2.3386,60.4486,-16.378,0.007,0.76,0.003 -Ar,RHF,7.4845,0.9072,6.7723,14.8407,0.6539,43.8983,1.6442,33.3929,1.4445,0.029,2,0.006 -K,RHF,8.2186,12.7949,7.4398,0.7748,1.0519,213.187,0.8659,41.6841,1.4228,0.011,0.9,0.005 -K1+,RHF,7.9578,12.6331,7.4917,0.7674,6.359,-0.002,1.1915,31.9128,-4.9978,0.011,0.91,0.005 -Ca,RHF,8.6266,10.4421,7.3873,0.6599,1.5899,85.7484,1.0211,178.437,1.3751,0.016,0.99,0.006 -Ca2+,RHF,15.6348,-0.0074,7.9518,0.6089,8.4372,10.3116,0.8537,25.9905,-14.875,0.017,2,0.004 -Sc,RHF,9.189,9.0213,7.3679,0.5729,1.6409,136.108,1.468,51.3531,1.3329,0.014,1.07,0.006 -Sc3+,HF,13.4008,0.29854,8.0273,7.9629,1.65943,-0.28604,1.57936,16.0662,-6.6667,0.002,1.5,0 -Ti,RHF,9.7595,7.8508,7.3558,0.5,1.6991,35.6338,1.9021,116.105,1.2807,0.014,2,0.006 -Ti2+,HF,9.11423,7.5243,7.62174,0.457585,2.2793,19.5361,0.087899,61.6558,0.897155,0.006,1.5,0.001 -Ti3+,HF,17.7344,0.22061,8.73816,7.04716,5.25691,-0.15762,1.92134,15.9768,-14.652,0.001,0,0 -Ti4+,HF,19.5114,0.178847,8.23473,6.67018,2.01341,-0.29263,1.5208,12.9464,-13.280,0.002,1.5,0 -V,RHF,10.2971,6.8657,7.3511,0.4385,2.0703,26.8938,2.0571,102.478,1.2199,0.014,2,0.005 -V2+,RHF,10.106,6.8818,7.3541,0.4409,2.2884,20.3004,0.0223,115.122,1.2298,0.015,2,0.004 -V3+,HF,9.43141,6.39535,7.7419,0.383349,2.15343,15.1908,0.016865,63.969,0.656565,0.004,1.5,0.001 -V5+,HF,15.6887,0.679003,8.14208,5.40135,2.03081,9.97278,-9.5760,0.940464,1.7143,0,0.34,0 -Cr,RHF,10.6406,6.1038,7.3537,0.392,3.324,20.2626,1.4922,98.7399,1.1832,0.011,2,0.004 -Cr2+,HF,9.54034,5.66078,7.7509,0.344261,3.58274,13.3075,0.509107,32.4224,0.616898,0.002,1.5,0 -Cr3+,HF,9.6809,5.59463,7.81136,0.334393,2.87603,12.8288,0.113575,32.8761,0.518275,0.002,1.5,0 -Mn,RHF,11.2819,5.3409,7.3573,0.3432,3.0193,17.8674,2.2441,83.7543,1.0896,0.009,2,0.004 -Mn2+,RHF,10.8061,5.2796,7.362,0.3435,3.5268,14.343,0.2184,41.3235,1.0874,0.009,2,0.002 -Mn3+,HF,9.84521,4.91797,7.87194,0.294393,3.56531,10.8171,0.323613,24.1281,0.393974,0.001,1.5,0 -Mn4+,HF,9.96253,4.8485,7.97057,0.283303,2.76067,10.4852,0.054447,27.573,0.251877,0.001,1.5,0 -Fe,RHF,11.7695,4.7611,7.3573,0.3072,3.5222,15.3535,2.3045,76.8805,1.0369,0.011,0.08,0.004 -Fe2+,RHF,11.0424,4.6538,7.374,0.3053,4.1346,12.0546,0.4399,31.2809,1.0097,0.008,2,0.002 -Fe3+,RHF,11.1764,4.6147,7.3863,0.3005,3.3948,11.6729,0.0724,38.5566,0.9707,0.008,2,0.002 -Co,RHF,12.2841,4.2791,7.3409,0.2784,4.0034,13.5359,2.3488,71.1692,1.0118,0.013,0.08,0.004 -Co2+,RHF,11.2296,4.1231,7.3883,0.2726,4.7393,10.2443,0.7108,25.6466,0.9324,0.006,2,0.001 -Co3+,HF,10.338,3.90969,7.88173,0.238668,4.76795,8.35583,0.725591,18.3491,0.286667,0,1.5,0 -Ni,RHF,12.8376,3.8785,7.292,0.2565,4.4438,12.1763,2.38,66.3421,1.0341,0.014,0.08,0.004 -Ni2+,RHF,11.4166,3.6766,7.4005,0.2449,5.3442,8.873,0.9773,22.1626,0.8614,0.003,2,0.001 -Ni3+,HF,10.7806,3.5477,7.75868,0.22314,5.22746,7.64468,0.847114,16.9673,0.386044,0,0.57,0 -Cu,RHF,13.338,3.5828,7.1676,0.247,5.6158,11.3966,1.6735,64.8126,1.191,0.015,0.08,0.005 -Cu1+,RHF,11.9475,3.3669,7.3573,0.2274,6.2455,8.6625,1.5578,25.8487,0.89,0.003,0.24,0.001 -Cu2+,HF,11.8168,3.37484,7.11181,0.244078,5.78135,7.9876,1.14523,19.897,1.14431,0.001,0.26,0 -Zn,RHF,14.0743,3.2655,7.0318,0.2333,5.1652,10.3163,2.41,58.7097,1.3041,0.016,0.08,0.005 -Zn2+,RHF,11.9719,2.9946,7.3862,0.2031,6.4668,7.0826,1.394,18.0995,0.7807,0.001,0.62,0 -Ga,RHF,15.2354,3.0669,6.7006,0.2412,4.3591,10.7805,2.9623,61.4135,1.7189,0.025,0.08,0.008 -Ga3+,HF,12.692,2.81262,6.69883,0.22789,6.06692,6.36441,1.0066,14.4122,1.53545,0.008,1.45,0 -Ge,RHF,16.0816,2.8509,6.3747,0.2516,3.7068,11.4468,3.683,54.7625,2.1313,0.024,0.08,0.008 -Ge4+,HF,12.9172,2.53718,6.70003,0.205855,6.06791,5.47913,0.859041,11.603,1.45572,0,0.32,0 -As,RHF,16.6723,2.6345,6.0701,0.2647,3.4313,12.9479,4.2779,47.7972,2.531,0.019,0.09,0.008 -Se,RHF,17.0006,2.4098,5.8196,0.2726,3.9731,15.2372,4.3543,43.8163,2.8409,0.016,2,0.006 -Br,RHF,17.1789,2.1723,5.2358,16.5796,5.6377,0.2609,3.9851,41.4328,2.9557,0.012,2,0.004 -Br1-,RHF,17.1718,2.2059,6.3338,19.3345,5.5754,0.2871,3.7272,58.1535,3.1776,0.016,2,0.006 -Kr,RHF,17.3555,1.9384,6.7286,16.5623,5.5493,0.2261,3.5375,39.3972,2.825,0.008,2,0.002 -Rb,RHF,17.1784,1.7888,9.6435,17.3151,5.1399,0.2748,1.5292,164.934,3.4873,0.028,0.12,0.008 -Rb1+,RHF,17.5816,1.7139,7.6598,14.7957,5.8981,0.1603,2.7817,31.2087,2.0782,0.002,1.99,0.001 -Sr,RHF,17.5663,1.5564,9.8184,14.0988,5.422,0.1664,2.6694,132.376,2.5064,0.021,0.13,0.005 -Sr2+,RHF,18.0874,1.4907,8.1373,12.6963,2.5654,24.5651,-34.193,-0.01380,41.4025,0.008,2,0.002 -Y,*RHF,17.776,1.4029,10.2946,12.8006,5.72629,0.125599,3.26588,104.354,1.91213,0.028,0.07,0.006 -Y3+,*DS,17.9268,1.35417,9.1531,11.2145,1.76795,22.6599,-33.108,-0.01319,40.2602,0.005,2,0.001 -Zr,*RHF,17.8765,1.27618,10.948,11.916,5.41732,0.117622,3.65721,87.6627,2.06929,0.035,0.07,0.008 -Zr4+,*DS,18.1668,1.2148,10.0562,10.1483,1.01118,21.6054,-2.6479,-0.10276,9.41454,0.004,2,0.001 -Nb,*RHF,17.6142,1.18865,12.0144,11.766,4.04183,0.204785,3.53346,69.7957,3.75591,0.042,0.08,0.011 -Nb3+,*DS,19.8812,0.019175,18.0653,1.13305,11.0177,10.1621,1.94715,28.3389,-12.912,0.006,2,0.002 -Nb5+,*DS,17.9163,1.12446,13.3417,0.028781,10.799,9.28206,0.337905,25.7228,-6.3934,0.007,2,0.003 -Mo,RHF,3.7025,0.2772,17.2356,1.0958,12.8876,11.004,3.7429,61.6584,4.3875,0.046,0.08,0.012 -Mo3+,*DS,21.1664,0.014734,18.2017,1.03031,11.7423,9.53659,2.30951,26.6307,-14.421,0.009,2,0.003 -Mo5+,*DS,21.0149,0.014345,18.0992,1.02238,11.4632,8.78809,0.740625,23.3452,-14.316,0.01,2,0.003 -Mo6+,*DS,17.8871,1.03649,11.175,8.48061,6.57891,0.058881,0,0,0.344941,0.014,0,0.006 -Tc,*RHF,19.1301,0.864132,11.0948,8.14487,4.64901,21.5707,2.71263,86.8472,5.40428,0.061,2,0.011 -Ru,*RHF,19.2674,0.80852,12.9182,8.43467,4.86337,24.7997,1.56756,94.2928,5.37874,0.041,2,0.006 -Ru3+,*DS,18.5638,0.847329,13.2885,8.37164,9.32602,0.017662,3.00964,22.887,-3.1892,0.013,2,0.004 -Ru4+,*DS,18.5003,0.844582,13.1787,8.12534,4.71304,0.36495,2.18535,20.8504,1.42357,0.014,2,0.004 -Rh,*RHF,19.2957,0.751536,14.3501,8.21758,4.73425,25.8749,1.28918,98.6062,5.328,0.021,2,0.004 -Rh3+,*DS,18.8785,0.764252,14.1259,7.84438,3.32515,21.2487,-6.1989,-0.01036,11.8678,0.014,2,0.004 -Rh4+,*DS,18.8545,0.760825,13.9806,7.62436,2.53464,19.3317,-5.6526,-0.01020,11.2835,0.014,2,0.003 -Pd,*RHF,19.3319,0.698655,15.5017,7.98929,5.29537,25.2052,0.605844,76.8986,5.26593,0.012,1.08,0.005 -Pd2+,*DS,19.1701,0.696219,15.2096,7.55573,4.32234,22.5057,0,0,5.2916,0.011,2,0.004 -Pd4+,*DS,19.2493,0.683839,14.79,7.14833,2.89289,17.9144,-7.9492,0.005127,13.0174,0.014,2,0.003 -Ag,RHF,19.2808,0.6446,16.6885,7.4726,4.8045,24.6605,1.0463,99.8156,5.179,0.016,1.14,0.007 -Ag1+,*DS,19.1812,0.646179,15.9719,7.19123,5.27475,21.7326,0.357534,66.1147,5.21572,0.012,1.13,0.005 -Ag2+,*DS,19.1643,0.645643,16.2456,7.18544,4.3709,21.4072,0,0,5.21404,0.011,1.14,0.005 -Cd,RHF,19.2214,0.5946,17.6444,6.9089,4.461,24.7008,1.6029,87.4825,5.0694,0.02,2,0.008 -Cd2+,*DS,19.1514,0.597922,17.2535,6.80639,4.47128,20.2521,0,0,5.11937,0.014,1.17,0.007 -In,RHF,19.1624,0.5476,18.5596,6.3776,4.2948,25.8499,2.0396,92.8029,4.9391,0.027,2,0.009 -In3+,*DS,19.1045,0.551522,18.1108,6.3247,3.78897,17.3595,0,0,4.99635,0.022,2,0.007 -Sn,RHF,19.1889,5.8303,19.1005,0.5031,4.4585,26.8909,2.4663,83.9571,4.7821,0.032,2,0.009 -Sn2+,RHF,19.1094,0.5036,19.0548,5.8378,4.5648,23.3752,0.487,62.2061,4.7861,0.032,2,0.009 -Sn4+,RHF,18.9333,5.764,19.7131,0.4655,3.4182,14.0049,0.0193,-0.75830,3.9182,0.016,2,0.004 -Sb,RHF,19.6418,5.3034,19.0455,0.4607,5.0371,27.9074,2.6827,75.2825,4.5909,0.035,2,0.009 -Sb3+,*DS,18.9755,0.467196,18.933,5.22126,5.10789,19.5902,0.288753,55.5113,4.69626,0.028,2,0.007 -Sb5+,*DS,19.8685,5.44853,19.0302,0.467973,2.41253,14.1259,0,0,4.69263,0.03,2,0.008 -Te,*RHF,19.9644,4.81742,19.0138,0.420885,6.14487,28.5284,2.5239,70.8403,4.352,0.038,2,0.009 -I,RHF,20.1472,4.347,18.9949,0.3814,7.5138,27.766,2.2735,66.8776,4.0712,0.037,2,0.009 -I1-,RHF,20.2332,4.3579,18.997,0.3815,7.8069,29.5259,2.8868,84.9304,4.0714,0.038,2,0.009 -Xe,RHF,20.2933,3.9282,19.0298,0.344,8.9767,26.4659,1.99,64.2658,3.7118,0.038,2,0.009 -Cs,RHF,20.3892,3.569,19.1062,0.3107,10.662,24.3879,1.4953,213.904,3.3352,0.032,2,0.01 -Cs1+,RHF,20.3524,3.552,19.1278,0.3086,10.2821,23.7128,0.9615,59.4565,3.2791,0.037,2,0.009 -Ba,RHF,20.3361,3.216,19.297,0.2756,10.888,20.2073,2.6959,167.202,2.7731,0.032,2,0.009 -Ba2+,*DS,20.1807,3.21367,19.1136,0.28331,10.9054,20.0558,0.77634,51.746,3.02902,0.029,2,0.007 -La,*RHF,20.578,2.94817,19.599,0.244475,11.3727,18.7726,3.28719,133.124,2.14678,0.032,2,0.009 -La3+,*DS,20.2489,2.9207,19.3763,0.250698,11.6323,17.8211,0.336048,54.9453,2.4086,0.028,2,0.007 -Ce,*RHF,21.1671,2.81219,19.7695,0.226836,11.8513,17.6083,3.33049,127.113,1.86264,0.026,2,0.008 -Ce3+,*DS,20.8036,2.77691,19.559,0.23154,11.9369,16.5408,0.612376,43.1692,2.09013,0.023,2,0.005 -Ce4+,*DS,20.3235,2.65941,19.8186,0.21885,12.1233,15.7992,0.144583,62.2355,1.5918,0.026,2,0.007 -Pr,*RHF,22.044,2.77393,19.6697,0.222087,12.3856,16.7669,2.82428,143.644,2.0583,0.021,0.12,0.007 -Pr3+,*DS,21.3727,2.6452,19.7491,0.214299,12.1329,15.323,0.97518,36.4065,1.77132,0.019,2,0.004 -Pr4+,*DS,20.9413,2.54467,20.0539,0.202481,12.4668,14.8137,0.296689,45.4643,1.24285,0.021,2,0.005 -Nd,*RHF,22.6845,2.66248,19.6847,0.210628,12.774,15.885,2.85137,137.903,1.98486,0.024,0.13,0.007 -Nd3+,*DS,21.961,2.52722,19.9339,0.199237,12.12,14.1783,1.51031,30.8717,1.47588,0.015,2,0.003 -Pm,*RHF,23.3405,2.5627,19.6095,0.202088,13.1235,15.1009,2.87516,132.721,2.02876,0.026,0.13,0.008 -Pm3+,*DS,22.5527,2.4174,20.1108,0.185769,12.0671,13.1275,2.07492,27.4491,1.19499,0.012,2,0.002 -Sm,*RHF,24.0042,2.47274,19.4258,0.196451,13.4396,14.3996,2.89604,128.007,2.20963,0.029,0.13,0.009 -Sm3+,*DS,23.1504,2.31641,20.2599,0.174081,11.9202,12.1571,2.71488,24.8242,0.954586,0.009,2,0.002 -Eu,RHF,24.6274,2.3879,19.0886,0.1942,13.7603,13.7546,2.9227,123.174,2.5745,0.031,0.14,0.01 -Eu2+,*DS,24.0063,2.27783,19.9504,0.17353,11.8034,11.6096,3.87243,26.5156,1.36389,0.004,2,0.002 -Eu3+,*DS,23.7497,2.22258,20.3745,0.16394,11.8509,11.311,3.26503,22.9966,0.759344,0.006,2,0.001 -Gd,*RHF,25.0709,2.25341,19.0798,0.181951,13.8518,12.9331,3.54545,101.398,2.4196,0.036,0.15,0.011 -Gd3+,*DS,24.3466,2.13553,20.4208,0.155525,11.8708,10.5782,3.7149,21.7029,0.645089,0.004,2,0.001 -Tb,*RHF,25.8976,2.24256,18.2185,0.196143,14.3167,12.6648,2.95354,115.362,3.58324,0.035,0.14,0.012 -Tb3+,*DS,24.9559,2.05601,20.3271,0.149525,12.2471,10.0499,3.773,21.2773,0.691967,0.005,0,0.001 -Dy,*RHF,26.507,2.1802,17.6383,0.202172,14.5596,12.1899,2.96577,111.874,4.29728,0.037,0.15,0.013 -Dy3+,*DS,25.5395,1.9804,20.2861,0.143384,11.9812,9.34972,4.50073,19.581,0.68969,0.003,0,0.001 -Ho,*RHF,26.9049,2.07051,17.294,0.19794,14.5583,11.4407,3.63837,92.6566,4.56796,0.04,0.15,0.013 -Ho3+,*DS,26.1296,1.91072,20.0994,0.139358,11.9788,8.80018,4.93676,18.5908,0.852795,0.003,0,0.001 -Er,*RHF,27.6563,2.07356,16.4285,0.223545,14.9779,11.3604,2.98233,105.703,5.92046,0.04,0.15,0.015 -Er3+,*DS,26.722,1.84659,19.7748,0.13729,12.1506,8.36225,5.17379,17.8974,1.17613,0.003,0,0.001 -Tm,*RHF,28.1819,2.02859,15.8851,0.238849,15.1542,10.9975,2.98706,102.961,6.75621,0.041,0.15,0.016 -Tm3+,*DS,27.3083,1.78711,19.332,0.136974,12.3339,7.96778,5.38348,17.2922,1.63929,0.003,0,0.001 -Yb,*RHF,28.6641,1.9889,15.4345,0.257119,15.3087,10.6647,2.98963,100.417,7.56672,0.042,0.15,0.016 -Yb2+,*DS,28.1209,1.78503,17.6817,0.15997,13.3335,8.18304,5.14657,20.39,3.70983,0.008,0,0.003 -Yb3+,*DS,27.8917,1.73272,18.7614,0.13879,12.6072,7.64412,5.47647,16.8153,2.26001,0.003,0,0.002 -Lu,*RHF,28.9476,1.90182,15.2208,9.98519,15.1,0.261033,3.71601,84.3298,7.97628,0.043,0.16,0.016 -Lu3+,*DS,28.4628,1.68216,18.121,0.142292,12.8429,7.33727,5.59415,16.3535,2.97573,0.004,0.14,0.002 -Hf,*RHF,29.144,1.83262,15.1726,9.5999,14.7586,0.275116,4.30013,72.029,8.58154,0.047,0.08,0.016 -Hf4+,*DS,28.8131,1.59136,18.4601,0.128903,12.7285,6.76232,5.59927,14.0366,2.39699,0.002,0,0.001 -Ta,*RHF,29.2024,1.77333,15.2293,9.37046,14.5135,0.295977,4.76492,63.3644,9.24354,0.049,0.08,0.017 -Ta5+,*DS,29.1587,1.50711,18.8407,0.116741,12.8268,6.31524,5.38695,12.4244,1.78555,0.002,2,0.001 -W,*RHF,29.0818,1.72029,15.43,9.2259,14.4327,0.321703,5.11982,57.056,9.8875,0.051,0.09,0.017 -W6+,*DS,29.4936,1.42755,19.3763,0.104621,13.0544,5.93667,5.06412,11.1972,1.01074,0.001,0,0 -Re,*RHF,28.7621,1.67191,15.7189,9.09227,14.5564,0.3505,5.44174,52.0861,10.472,0.052,0.09,0.017 -Os,*RHF,28.1894,1.62903,16.155,8.97948,14.9305,0.382661,5.67589,48.1647,11.0005,0.051,0.09,0.017 -Os4+,*DS,30.419,1.37113,15.2637,6.84706,14.7458,0.165191,5.06795,18.003,6.49804,0.006,0.29,0.003 -Ir,*RHF,27.3049,1.59279,16.7296,8.86553,15.6115,0.417916,5.83377,45.0011,11.4722,0.05,0.09,0.017 -Ir3+,*DS,30.4156,1.34323,15.862,7.10909,13.6145,0.204633,5.82008,20.3254,8.27903,0.009,0.28,0.004 -Ir4+,*DS,30.7058,1.30923,15.5512,6.71983,14.2326,0.167252,5.53672,17.4911,6.96824,0.006,0.29,0.003 -Pt,*RHF,27.0059,1.51293,17.7639,8.81174,15.7131,0.424593,5.7837,38.6103,11.6883,0.046,0.1,0.016 -Pt2+,*DS,29.8429,1.32927,16.7224,7.38979,13.2153,0.263297,6.35234,22.9426,9.85329,0.014,0,0.006 -Pt4+,*DS,30.9612,1.24813,15.9829,6.60834,13.7348,0.16864,5.92034,16.9392,7.39534,0.006,0.14,0.003 -Au,RHF,16.8819,0.4611,18.5913,8.6216,25.5582,1.4826,5.86,36.3956,12.0658,0.045,0.1,0.015 -Au1+,*DS,28.0109,1.35321,17.8204,7.7395,14.3359,0.356752,6.58077,26.4043,11.2299,0.023,0.12,0.009 -Au3+,*DS,30.6886,1.2199,16.9029,6.82872,12.7801,0.212867,6.52354,18.659,9.0968,0.009,0.14,0.004 -Hg,RHF,20.6809,0.545,19.0417,8.4484,21.6575,1.5729,5.9676,38.3246,12.6089,0.046,0.1,0.017 -Hg1+,*DS,25.0853,1.39507,18.4973,7.65105,16.8883,0.443378,6.48216,28.2262,12.0205,0.027,0.12,0.011 -Hg2+,*DS,29.5641,1.21152,18.06,7.05639,12.8374,0.284738,6.89912,20.7482,10.6268,0.013,0,0.006 -Tl,*RHF,27.5446,0.65515,19.1584,8.70751,15.538,1.96347,5.52593,45.8149,13.1746,0.059,0.09,0.021 -Tl1+,*DS,21.3985,1.4711,20.4723,0.517394,18.7478,7.43463,6.82847,28.8482,12.5258,0.028,0.12,0.011 -Tl3+,*DS,30.8695,1.1008,18.3481,6.53852,11.9328,0.219074,7.00574,17.2114,9.8027,0.008,0.01,0.004 -Pb,RHF,31.0617,0.6902,13.0637,2.3576,18.442,8.618,5.9696,47.2579,13.4118,0.06,2,0.021 -Pb2+,*DS,21.7886,1.3366,19.5682,0.488383,19.1406,6.7727,7.01107,23.8132,12.4734,0.02,2,0.008 -Pb4+,*DS,32.1244,1.00566,18.8003,6.10926,12.0175,0.147041,6.96886,14.714,8.08428,0.005,0.31,0.002 -Bi,RHF,33.3689,0.704,12.951,2.9238,16.5877,8.7937,6.4692,48.0093,13.5782,0.065,2,0.02 -Bi3+,*DS,21.8053,1.2356,19.5026,6.24149,19.1053,0.469999,7.10295,20.3185,12.4711,0.015,2,0.006 -Bi5+,*DS,33.5364,0.91654,25.0946,0.39042,19.2497,5.71414,6.91555,12.8285,-6.7994,0.003,0,0.001 -Po,*RHF,34.6726,0.700999,15.4733,3.55078,13.1138,9.55642,7.02588,47.0045,13.677,0.066,2,0.018 -At,*RHF,35.3163,0.68587,19.0211,3.97458,9.49887,11.3824,7.42518,45.4715,13.7108,0.062,2,0.015 -Rn,RHF,35.5631,0.6631,21.2816,4.0691,8.0037,14.0422,7.4433,44.2473,13.6905,0.054,2,0.012 -Fr,*RHF,35.9299,0.646453,23.0547,4.17619,12.1439,23.1052,2.11253,150.645,13.7247,0.055,2,0.017 -Ra,*RHF,35.763,0.616341,22.9064,3.87135,12.4739,19.9887,3.21097,142.325,13.6211,0.037,2,0.012 -Ra2+,*DS,35.215,0.604909,21.67,3.5767,7.91342,12.601,7.65078,29.8436,13.5431,0.029,2,0.006 -Ac,*RHF,35.6597,0.589092,23.1032,3.65155,12.5977,18.599,4.08655,117.02,13.5266,0.03,0.06,0.009 -Ac3+,*DS,35.1736,0.579689,22.1112,3.41437,8.19216,12.9187,7.05545,25.9443,13.4637,0.021,2,0.004 -Th,*RHF,35.5645,0.563359,23.4219,3.46204,12.7473,17.8309,4.80703,99.1722,13.4314,0.031,0.07,0.008 -Th4+,*DS,35.1007,0.555054,22.4418,3.24498,9.78554,13.4661,5.29444,23.9533,13.376,0.014,2,0.002 -Pa,*RHF,35.8847,0.547751,23.2948,3.41519,14.1891,16.9235,4.17287,105.251,13.4287,0.033,0.06,0.01 -U,RHF,36.0228,0.5293,23.4128,3.3253,14.9491,16.0927,4.188,100.613,13.3966,0.035,0.07,0.01 -U3+,*DS,35.5747,0.52048,22.5259,3.12293,12.2165,12.7148,5.37073,26.3394,13.3092,0.009,2,0.002 -U4+,*DS,35.3715,0.516598,22.5326,3.05053,12.0291,12.5723,4.7984,23.4582,13.2671,0.007,2,0.001 -U6+,*DS,34.8509,0.507079,22.7584,2.8903,14.0099,13.1767,1.21457,25.2017,13.1665,0.003,2,0.001 -Np,*RHF,36.1874,0.511929,23.5964,3.25396,15.6402,15.3622,4.1855,97.4908,13.3573,0.037,0.07,0.011 -Np3+,*DS,35.7074,0.502322,22.613,3.03807,12.9898,12.1449,5.43227,25.4928,13.2544,0.006,2,0.002 -Np4+,*DS,35.5103,0.498626,22.5787,2.96627,12.7766,11.9484,4.92159,22.7502,13.2116,0.005,2,0.001 -Np6+,*DS,35.0136,0.48981,22.7286,2.81099,14.3884,12.33,1.75669,22.6581,13.113,0.002,2,0.001 -Pu,*RHF,36.5254,0.499384,23.8083,3.26371,16.7707,14.9455,3.47947,105.98,13.3812,0.038,0.14,0.013 -Pu3+,*DS,35.84,0.484938,22.7169,2.96118,13.5807,11.5331,5.66016,24.3992,13.1991,0.005,2,0.001 -Pu4+,*DS,35.6493,0.481422,22.646,2.8902,13.3595,11.316,5.18831,21.8301,13.1555,0.003,2,0.001 -Pu6+,*DS,35.1736,0.473204,22.7181,2.73848,14.7635,11.553,2.28678,20.9303,13.0582,0.001,1.36,0.001 -Am,*RHF,36.6706,0.483629,24.0992,3.20647,17.3415,14.3136,3.49331,102.273,13.3592,0.04,0.07,0.013 -Cm,*RHF,36.6488,0.465154,24.4096,3.08997,17.399,13.4346,4.21665,88.4834,13.2887,0.041,0.07,0.013 -Bk,*RHF,36.7881,0.451018,24.7736,3.04619,17.8919,12.8946,4.23284,86.003,13.2754,0.042,0.07,0.014 -Cf,*RHF,36.9185,0.437533,25.1995,3.00775,18.3317,12.4044,4.24391,83.7881,13.2674,0.043,0.07,0.014 diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py new file mode 100644 index 00000000000..4304b347a25 --- /dev/null +++ b/tests/analysis/fstar/test_fstar.py @@ -0,0 +1,30 @@ + +import os + +from pymatgen.analysis.fstar.fstar import FStarDiagram +from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest +from pymatgen.io.cif import CifParser + + +class Test_FStarDiagram(PymatgenTest): + + def setUp(self): + + self.cif_list = [file for file in os.listdir(f"{TEST_FILES_DIR}/analysis/fstar") if file.endswith(".cif")] + self.struct_list = [CifParser(f"{TEST_FILES_DIR}/analysis/fstar/"+file).get_structures(primitive=False, symmetrized=True, check_occu=False)[0] + for file in self.cif_list] + self.fstar = FStarDiagram(structures=self.struct_list) + + def test_edit_fstar_diagram(self): + + self.assertEqual(self.fstar.site_labels, ['[0. 0. 0.]Li', '[0. 0. 0.5]Co', '[0. 0. 0.25]O']) + new = FStarDiagram(structures=self.struct_list) + self.assertEqual(self.fstar.plot, new.plot) + new.edit_fstar_diagram(combine_list=[['[0. 0. 0.5]Co', '[0. 0. 0.]Li']]) + self.assertEqual(new.site_labels, ['[0. 0. 0.]Li', '[0. 0. 0.5]Co', '[0. 0. 0.25]O', + "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"]) + self.assertEqual(list(new.coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].values), + list(self.fstar.coords['[0. 0. 0.]Li'].values+self.fstar.coords['[0. 0. 0.5]Co'].values)) + self.assertEqual(self.fstar.plot, new.plot) + new.edit_fstar_diagram(plot_list=['[0. 0. 0.5]Co', '[0. 0. 0.25]O', '[0. 0. 0.]Li']) + self.assertTrue(self.fstar.plot != new.plot) \ No newline at end of file diff --git a/tests/analysis/fstar/test_nmc_Ni_excess11.cif b/tests/analysis/fstar/test_nmc_Ni_excess11.cif new file mode 100644 index 00000000000..ec6ba0f600f --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess11.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.99 + Li2 Ni a 3 0 0 0 0.01 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess12.cif b/tests/analysis/fstar/test_nmc_Ni_excess12.cif new file mode 100644 index 00000000000..02eca193e00 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess12.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.98 + Li2 Ni a 3 0 0 0 0.02 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess13.cif b/tests/analysis/fstar/test_nmc_Ni_excess13.cif new file mode 100644 index 00000000000..0ed0c1470d6 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess13.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.97 + Li2 Ni a 3 0 0 0 0.03 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess14.cif b/tests/analysis/fstar/test_nmc_Ni_excess14.cif new file mode 100644 index 00000000000..0a667334fac --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess14.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.96 + Li2 Ni a 3 0 0 0 0.04 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess15.cif b/tests/analysis/fstar/test_nmc_Ni_excess15.cif new file mode 100644 index 00000000000..d037a296e1d --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess15.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.95 + Li2 Ni a 3 0 0 0 0.05 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess16.cif b/tests/analysis/fstar/test_nmc_Ni_excess16.cif new file mode 100644 index 00000000000..dfdc4ee08af --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess16.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.94 + Li2 Ni a 3 0 0 0 0.060000000000000005 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess17.cif b/tests/analysis/fstar/test_nmc_Ni_excess17.cif new file mode 100644 index 00000000000..0985d31df64 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess17.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.9299999999999999 + Li2 Ni a 3 0 0 0 0.07 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess18.cif b/tests/analysis/fstar/test_nmc_Ni_excess18.cif new file mode 100644 index 00000000000..1350f530c14 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess18.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.9199999999999999 + Li2 Ni a 3 0 0 0 0.08 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess19.cif b/tests/analysis/fstar/test_nmc_Ni_excess19.cif new file mode 100644 index 00000000000..49a6b35445d --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess19.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.9099999999999999 + Li2 Ni a 3 0 0 0 0.09 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_Ni_excess20.cif b/tests/analysis/fstar/test_nmc_Ni_excess20.cif new file mode 100644 index 00000000000..62a1e9c5902 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_Ni_excess20.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.333 + M4 Li b 3 0 0 0.5 0 + Li1 Li a 3 0 0 0 0.8999999999999999 + Li2 Ni a 3 0 0 0 0.09999999999999999 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite1.cif b/tests/analysis/fstar/test_nmc_antisite1.cif new file mode 100644 index 00000000000..e933f1048d8 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite1.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.323 + M4 Li b 3 0 0 0.5 0.01 + Li1 Li a 3 0 0 0 0.99 + Li2 Ni a 3 0 0 0 0.01 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite10.cif b/tests/analysis/fstar/test_nmc_antisite10.cif new file mode 100644 index 00000000000..48d064f866c --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite10.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.23299999999999993 + M4 Li b 3 0 0 0.5 0.09999999999999999 + Li1 Li a 3 0 0 0 0.8999999999999999 + Li2 Ni a 3 0 0 0 0.09999999999999999 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite2.cif b/tests/analysis/fstar/test_nmc_antisite2.cif new file mode 100644 index 00000000000..d209a4c8c60 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite2.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.313 + M4 Li b 3 0 0 0.5 0.02 + Li1 Li a 3 0 0 0 0.98 + Li2 Ni a 3 0 0 0 0.02 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite3.cif b/tests/analysis/fstar/test_nmc_antisite3.cif new file mode 100644 index 00000000000..c7e6cc7be82 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite3.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.303 + M4 Li b 3 0 0 0.5 0.03 + Li1 Li a 3 0 0 0 0.97 + Li2 Ni a 3 0 0 0 0.03 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite4.cif b/tests/analysis/fstar/test_nmc_antisite4.cif new file mode 100644 index 00000000000..09e5ad2fc21 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite4.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.293 + M4 Li b 3 0 0 0.5 0.04 + Li1 Li a 3 0 0 0 0.96 + Li2 Ni a 3 0 0 0 0.04 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite5.cif b/tests/analysis/fstar/test_nmc_antisite5.cif new file mode 100644 index 00000000000..f38b70fd791 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite5.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.283 + M4 Li b 3 0 0 0.5 0.05 + Li1 Li a 3 0 0 0 0.95 + Li2 Ni a 3 0 0 0 0.05 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite6.cif b/tests/analysis/fstar/test_nmc_antisite6.cif new file mode 100644 index 00000000000..85f7a04ac1c --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite6.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.27299999999999996 + M4 Li b 3 0 0 0.5 0.060000000000000005 + Li1 Li a 3 0 0 0 0.94 + Li2 Ni a 3 0 0 0 0.060000000000000005 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite7.cif b/tests/analysis/fstar/test_nmc_antisite7.cif new file mode 100644 index 00000000000..60bcd54c089 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite7.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.26299999999999996 + M4 Li b 3 0 0 0.5 0.07 + Li1 Li a 3 0 0 0 0.9299999999999999 + Li2 Ni a 3 0 0 0 0.07 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite8.cif b/tests/analysis/fstar/test_nmc_antisite8.cif new file mode 100644 index 00000000000..0bf6872796e --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite8.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.25299999999999995 + M4 Li b 3 0 0 0.5 0.08 + Li1 Li a 3 0 0 0 0.9199999999999999 + Li2 Ni a 3 0 0 0 0.08 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_antisite9.cif b/tests/analysis/fstar/test_nmc_antisite9.cif new file mode 100644 index 00000000000..2477aea4828 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_antisite9.cif @@ -0,0 +1,179 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.24299999999999994 + M4 Li b 3 0 0 0.5 0.09 + Li1 Li a 3 0 0 0 0.9099999999999999 + Li2 Ni a 3 0 0 0 0.09 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + + diff --git a/tests/analysis/fstar/test_nmc_exp.cif b/tests/analysis/fstar/test_nmc_exp.cif new file mode 100644 index 00000000000..9c58001b949 --- /dev/null +++ b/tests/analysis/fstar/test_nmc_exp.cif @@ -0,0 +1,178 @@ +############################################################################## +# # +# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # +# Release 2010/11 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # +# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # +# post-2001: Copyright (c) ASM International & MPDS) # +# All rights reserved. Version 2010.06 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Dr. Peter Khalifah, Stony Brook University # +# # +############################################################################## + +data_1817019 +_audit_creation_date 2019-10-30 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1817019 + +# Entry summary + +_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' +_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type NaFeO2,hR12,166 +_chemical_formula_weight 96.5 +_chemical_melting_point ? + +# Bibliographic data + +_publ_section_title +; +The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries +; +_journal_coden_ASTM SSIOD3 +_journal_year 2006 +_journal_volume 177 +_journal_page_first 1509 +_journal_page_last 1516 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Li J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Zhang Z.R.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Guo X.J.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; +'Yang Y.' +; +Xiamen University +Department of Chemistry +Xiamen +China +; + +# Standardized crystallographic data + +_cell_length_a 2.851 +_cell_length_b 2.851 +_cell_length_c 14.275 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 3 +_symmetry_Int_Tables_number 166 +_symmetry_space_group_name_H-M 'R-3m h' +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '0.66667+x, 0.33333+y, 0.33333+z' + 14 '0.66667-x+y, 0.33333-x, 0.33333+z' + 15 '0.66667-x+y, 0.33333+y, 0.33333+z' + 16 '0.66667-x, 0.33333-x+y, 0.33333-z' + 17 '0.66667-x, 0.33333-y, 0.33333-z' + 18 '0.66667-y, 0.33333-x, 0.33333+z' + 19 '0.66667-y, 0.33333+x-y, 0.33333+z' + 20 '0.66667+x, 0.33333+x-y, 0.33333+z' + 21 '0.66667+x-y, 0.33333-y, 0.33333-z' + 22 '0.66667+x-y, 0.33333+x, 0.33333-z' + 23 '0.66667+y, 0.33333-x+y, 0.33333-z' + 24 '0.66667+y, 0.33333+x, 0.33333-z' + 25 '0.33333+x, 0.66667+y, 0.66667+z' + 26 '0.33333-x+y, 0.66667-x, 0.66667+z' + 27 '0.33333-x+y, 0.66667+y, 0.66667+z' + 28 '0.33333-x, 0.66667-x+y, 0.66667-z' + 29 '0.33333-x, 0.66667-y, 0.66667-z' + 30 '0.33333-y, 0.66667-x, 0.66667+z' + 31 '0.33333-y, 0.66667+x-y, 0.66667+z' + 32 '0.33333+x, 0.66667+x-y, 0.66667+z' + 33 '0.33333+x-y, 0.66667-y, 0.66667-z' + 34 '0.33333+x-y, 0.66667+x, 0.66667-z' + 35 '0.33333+y, 0.66667-x+y, 0.66667-z' + 36 '0.33333+y, 0.66667+x, 0.66667-z' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_Wyckoff_symbol + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + O O c 6 0 0 0.25 1 + M1 Co b 3 0 0 0.5 0.333 + M2 Mn b 3 0 0 0.5 0.333 + M3 Ni b 3 0 0 0.5 0.297 + M4 Li b 3 0 0 0.5 0.037 + Li1 Li a 3 0 0 0 0.963 + Li2 Ni a 3 0 0 0 0.037 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Philips X'Pert Pro +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_all ? +_refine_ls_wR_factor_all ? +_computing_structure_refinement GSAS + +# End of data set 1817019 + From 99c6001fdc7a5a383f7cb3da4f4cda2e8fa3c881 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 28 Aug 2023 17:21:36 +0000 Subject: [PATCH 03/23] pre-commit auto-fixes --- pymatgen/analysis/fstar/fstar.py | 46 ++++++++++--------- tests/analysis/fstar/test_fstar.py | 39 +++++++++------- tests/analysis/fstar/test_nmc_Ni_excess11.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess12.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess13.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess14.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess15.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess16.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess17.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess18.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess19.cif | 2 - tests/analysis/fstar/test_nmc_Ni_excess20.cif | 2 - tests/analysis/fstar/test_nmc_antisite1.cif | 2 - tests/analysis/fstar/test_nmc_antisite10.cif | 2 - tests/analysis/fstar/test_nmc_antisite2.cif | 2 - tests/analysis/fstar/test_nmc_antisite3.cif | 2 - tests/analysis/fstar/test_nmc_antisite4.cif | 2 - tests/analysis/fstar/test_nmc_antisite5.cif | 2 - tests/analysis/fstar/test_nmc_antisite6.cif | 2 - tests/analysis/fstar/test_nmc_antisite7.cif | 2 - tests/analysis/fstar/test_nmc_antisite8.cif | 2 - tests/analysis/fstar/test_nmc_antisite9.cif | 2 - tests/analysis/fstar/test_nmc_exp.cif | 1 - 23 files changed, 48 insertions(+), 78 deletions(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 60e91dd8dea..125f20f69d5 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -7,16 +7,16 @@ Diffraction Analyses Chem. Mater 2020 32 (3), 1002-1010. 10.1021/acs.chemmater.9b03646 """ +from __future__ import annotations import os + import numpy as np import pandas as pd import plotly.express as px - # Load in the neutron form factors -with open(os.path.join(os.path.dirname(__file__), - "neutron_factors.csv")) as f: +with open(os.path.join(os.path.dirname(__file__), "neutron_factors.csv")) as f: NEUTRON_SCATTER_DF = pd.read_csv(f) # from http://www.ccp14.ac.uk/ccp/web-mirrors/neutrons/n-scatter/n-lengths/LIST~1.HTM @@ -26,7 +26,7 @@ class FStarDiagram: Take a list of structure objects and/or cifs and use them to generate an f* phase diagram. """ - def __init__(self, structures, scattering_type='X-ray', custom_scatter=None): + def __init__(self, structures, scattering_type="X-ray", custom_scatter=None): """ Initialize the f* diagram generator with the list of structures and scattering type. @@ -35,7 +35,7 @@ def __init__(self, structures, scattering_type='X-ray', custom_scatter=None): objects. scattering_type(str): Type of scattering to use in the f* calculation. Defaults to 'X-ray' which uses the atomic number as the scattering factor. 'Neutron' is a built in scattering - type which uses neutron scattering factors. 'Custom' allows the user to supplement their + type which uses neutron scattering factors. 'Custom' allows the user to supplement their own calculation with any set of scattering factors. custom_scatter(function): when using custom scattering set this equal to a global varialble that is equal to the custom scattering function. @@ -47,10 +47,12 @@ def __init__(self, structures, scattering_type='X-ray', custom_scatter=None): self._equiv_inds = [struct.equivalent_indices for struct in self._structures] self.site_labels = self.get_site_labels() self.coords = self.get_fstar_coords() - self.plot = px.scatter_ternary(data_frame=self.coords, a=self.site_labels[0], b=self.site_labels[1], - c=self.site_labels[2]) + self.plot = px.scatter_ternary( + data_frame=self.coords, a=self.site_labels[0], b=self.site_labels[1], c=self.site_labels[2] + ) print("The labels for this structure's unique sites are") print(self.site_labels) + def edit_fstar_diagram(self, combine_list=False, plot_list=False, **kwargs): """ Edit the plot of the f* diagram using plotly express. @@ -68,11 +70,13 @@ def edit_fstar_diagram(self, combine_list=False, plot_list=False, **kwargs): if str(combo) not in self.site_labels: self.site_labels.append(str(combo)) if plot_list: - self.plot = px.scatter_ternary(data_frame=self.coords, a=plot_list[0], b=plot_list[1], c=plot_list[2], - **kwargs) + self.plot = px.scatter_ternary( + data_frame=self.coords, a=plot_list[0], b=plot_list[1], c=plot_list[2], **kwargs + ) else: - self.plot = px.scatter_ternary(data_frame=self.coords, a=self.site_labels[0], b=self.site_labels[1], - c=self.site_labels[2], **kwargs) + self.plot = px.scatter_ternary( + data_frame=self.coords, a=self.site_labels[0], b=self.site_labels[1], c=self.site_labels[2], **kwargs + ) def get_site_labels(self): """ @@ -110,9 +114,10 @@ def get_site_labels(self): site_labels_fin = [] for ind1, struct in enumerate(self._equiv_inds): site_labels = [] - for ind2, site in enumerate(struct): - label = str(self._structures[ind1][site[0]].frac_coords) + \ - [str(sp) for sp, occ in self._structures[ind1][site[0]].species.items()][0] + for _ind2, site in enumerate(struct): + label = str(self._structures[ind1][site[0]].frac_coords) + next( + str(sp) for sp, occ in self._structures[ind1][site[0]].species.items() + ) if label not in site_labels: site_labels.append(label) if len(site_labels) > len(site_labels_fin): @@ -120,7 +125,6 @@ def get_site_labels(self): return site_labels_fin def get_fstar_coords(self): - """ Calculate the f* coordinates for the list of structures. """ @@ -136,23 +140,23 @@ def get_fstar_coords(self): column = [label for label in self.site_labels if site_frac_coord in label] elements_and_occupancies = self._structures[ind1][site[0]].species.items() for sp, occ in elements_and_occupancies: - if self._scatter == 'X-ray': + if self._scatter == "X-ray": f_occ = sp.Z * occ - if self._scatter == 'Neutron': - for i, n in enumerate(NEUTRON_SCATTER_DF['Isotope'].values): + if self._scatter == "Neutron": + for i, n in enumerate(NEUTRON_SCATTER_DF["Isotope"].values): if hasattr(sp, "element"): if n == str(sp.element): - f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ + f_occ = float(NEUTRON_SCATTER_DF.loc[i]["Coh b"]) * occ break else: continue else: if n == str(sp): - f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ + f_occ = float(NEUTRON_SCATTER_DF.loc[i]["Coh b"]) * occ break else: continue - if self._scatter == 'Custom': + if self._scatter == "Custom": if hasattr(sp, "element"): f_occ = self._custscat(str(sp.element), occ, ind1, ind2) else: diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 4304b347a25..f4156b38aff 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -1,30 +1,37 @@ +from __future__ import annotations import os from pymatgen.analysis.fstar.fstar import FStarDiagram -from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest from pymatgen.io.cif import CifParser +from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest class Test_FStarDiagram(PymatgenTest): - def setUp(self): - self.cif_list = [file for file in os.listdir(f"{TEST_FILES_DIR}/analysis/fstar") if file.endswith(".cif")] - self.struct_list = [CifParser(f"{TEST_FILES_DIR}/analysis/fstar/"+file).get_structures(primitive=False, symmetrized=True, check_occu=False)[0] - for file in self.cif_list] + self.struct_list = [ + CifParser(f"{TEST_FILES_DIR}/analysis/fstar/" + file).get_structures( + primitive=False, symmetrized=True, check_occu=False + )[0] + for file in self.cif_list + ] self.fstar = FStarDiagram(structures=self.struct_list) def test_edit_fstar_diagram(self): - - self.assertEqual(self.fstar.site_labels, ['[0. 0. 0.]Li', '[0. 0. 0.5]Co', '[0. 0. 0.25]O']) + assert self.fstar.site_labels == ["[0. 0. 0.]Li", "[0. 0. 0.5]Co", "[0. 0. 0.25]O"] new = FStarDiagram(structures=self.struct_list) - self.assertEqual(self.fstar.plot, new.plot) - new.edit_fstar_diagram(combine_list=[['[0. 0. 0.5]Co', '[0. 0. 0.]Li']]) - self.assertEqual(new.site_labels, ['[0. 0. 0.]Li', '[0. 0. 0.5]Co', '[0. 0. 0.25]O', - "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"]) - self.assertEqual(list(new.coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].values), - list(self.fstar.coords['[0. 0. 0.]Li'].values+self.fstar.coords['[0. 0. 0.5]Co'].values)) - self.assertEqual(self.fstar.plot, new.plot) - new.edit_fstar_diagram(plot_list=['[0. 0. 0.5]Co', '[0. 0. 0.25]O', '[0. 0. 0.]Li']) - self.assertTrue(self.fstar.plot != new.plot) \ No newline at end of file + assert self.fstar.plot == new.plot + new.edit_fstar_diagram(combine_list=[["[0. 0. 0.5]Co", "[0. 0. 0.]Li"]]) + assert new.site_labels == [ + "[0. 0. 0.]Li", + "[0. 0. 0.5]Co", + "[0. 0. 0.25]O", + "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']", + ] + assert list(new.coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].values) == list( + self.fstar.coords["[0. 0. 0.]Li"].values + self.fstar.coords["[0. 0. 0.5]Co"].values + ) + assert self.fstar.plot == new.plot + new.edit_fstar_diagram(plot_list=["[0. 0. 0.5]Co", "[0. 0. 0.25]O", "[0. 0. 0.]Li"]) + assert self.fstar.plot != new.plot diff --git a/tests/analysis/fstar/test_nmc_Ni_excess11.cif b/tests/analysis/fstar/test_nmc_Ni_excess11.cif index ec6ba0f600f..15d13da73f9 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess11.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess11.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess12.cif b/tests/analysis/fstar/test_nmc_Ni_excess12.cif index 02eca193e00..23d207b8358 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess12.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess12.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess13.cif b/tests/analysis/fstar/test_nmc_Ni_excess13.cif index 0ed0c1470d6..5524e2779c2 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess13.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess13.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess14.cif b/tests/analysis/fstar/test_nmc_Ni_excess14.cif index 0a667334fac..9d357910442 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess14.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess14.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess15.cif b/tests/analysis/fstar/test_nmc_Ni_excess15.cif index d037a296e1d..8ea5646bbdf 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess15.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess15.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess16.cif b/tests/analysis/fstar/test_nmc_Ni_excess16.cif index dfdc4ee08af..5383431fad4 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess16.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess16.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess17.cif b/tests/analysis/fstar/test_nmc_Ni_excess17.cif index 0985d31df64..10090c3fc77 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess17.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess17.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess18.cif b/tests/analysis/fstar/test_nmc_Ni_excess18.cif index 1350f530c14..a431ee5f5a1 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess18.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess18.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess19.cif b/tests/analysis/fstar/test_nmc_Ni_excess19.cif index 49a6b35445d..58b4b541512 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess19.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess19.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_Ni_excess20.cif b/tests/analysis/fstar/test_nmc_Ni_excess20.cif index 62a1e9c5902..fa04acb5804 100644 --- a/tests/analysis/fstar/test_nmc_Ni_excess20.cif +++ b/tests/analysis/fstar/test_nmc_Ni_excess20.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite1.cif b/tests/analysis/fstar/test_nmc_antisite1.cif index e933f1048d8..bb0ac2d5713 100644 --- a/tests/analysis/fstar/test_nmc_antisite1.cif +++ b/tests/analysis/fstar/test_nmc_antisite1.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite10.cif b/tests/analysis/fstar/test_nmc_antisite10.cif index 48d064f866c..838d6aa9dcf 100644 --- a/tests/analysis/fstar/test_nmc_antisite10.cif +++ b/tests/analysis/fstar/test_nmc_antisite10.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite2.cif b/tests/analysis/fstar/test_nmc_antisite2.cif index d209a4c8c60..299e4f15481 100644 --- a/tests/analysis/fstar/test_nmc_antisite2.cif +++ b/tests/analysis/fstar/test_nmc_antisite2.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite3.cif b/tests/analysis/fstar/test_nmc_antisite3.cif index c7e6cc7be82..afc5e4f76ef 100644 --- a/tests/analysis/fstar/test_nmc_antisite3.cif +++ b/tests/analysis/fstar/test_nmc_antisite3.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite4.cif b/tests/analysis/fstar/test_nmc_antisite4.cif index 09e5ad2fc21..562115d4132 100644 --- a/tests/analysis/fstar/test_nmc_antisite4.cif +++ b/tests/analysis/fstar/test_nmc_antisite4.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite5.cif b/tests/analysis/fstar/test_nmc_antisite5.cif index f38b70fd791..db0fb7023a6 100644 --- a/tests/analysis/fstar/test_nmc_antisite5.cif +++ b/tests/analysis/fstar/test_nmc_antisite5.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite6.cif b/tests/analysis/fstar/test_nmc_antisite6.cif index 85f7a04ac1c..a4186d0d97c 100644 --- a/tests/analysis/fstar/test_nmc_antisite6.cif +++ b/tests/analysis/fstar/test_nmc_antisite6.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite7.cif b/tests/analysis/fstar/test_nmc_antisite7.cif index 60bcd54c089..96330b94bc2 100644 --- a/tests/analysis/fstar/test_nmc_antisite7.cif +++ b/tests/analysis/fstar/test_nmc_antisite7.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite8.cif b/tests/analysis/fstar/test_nmc_antisite8.cif index 0bf6872796e..8d54fd8c23a 100644 --- a/tests/analysis/fstar/test_nmc_antisite8.cif +++ b/tests/analysis/fstar/test_nmc_antisite8.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_antisite9.cif b/tests/analysis/fstar/test_nmc_antisite9.cif index 2477aea4828..8de771aa948 100644 --- a/tests/analysis/fstar/test_nmc_antisite9.cif +++ b/tests/analysis/fstar/test_nmc_antisite9.cif @@ -175,5 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - - diff --git a/tests/analysis/fstar/test_nmc_exp.cif b/tests/analysis/fstar/test_nmc_exp.cif index 9c58001b949..73c25c169d9 100644 --- a/tests/analysis/fstar/test_nmc_exp.cif +++ b/tests/analysis/fstar/test_nmc_exp.cif @@ -175,4 +175,3 @@ _refine_ls_wR_factor_all ? _computing_structure_refinement GSAS # End of data set 1817019 - From 9cbbdaf5b44752e57b7114abf3d3f9992b12c6da Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Mon, 28 Aug 2023 13:33:28 -0400 Subject: [PATCH 04/23] ruff fixes --- pymatgen/analysis/fstar/fstar.py | 6 +----- tests/analysis/fstar/test_fstar.py | 4 ++-- 2 files changed, 3 insertions(+), 7 deletions(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 60e91dd8dea..7cb4d0f5cb5 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -76,7 +76,7 @@ def edit_fstar_diagram(self, combine_list=False, plot_list=False, **kwargs): def get_site_labels(self): """ - Generates unique site labels based on composition, order, and symetry equivalence in the structure object. + Generates unique site labels based on composition, order, and symmetry equivalence in the structure object. Ex: Structure Summary Lattice @@ -144,14 +144,10 @@ def get_fstar_coords(self): if n == str(sp.element): f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ break - else: - continue else: if n == str(sp): f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ break - else: - continue if self._scatter == 'Custom': if hasattr(sp, "element"): f_occ = self._custscat(str(sp.element), occ, ind1, ind2) diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 4304b347a25..f4a02d50359 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -23,8 +23,8 @@ def test_edit_fstar_diagram(self): new.edit_fstar_diagram(combine_list=[['[0. 0. 0.5]Co', '[0. 0. 0.]Li']]) self.assertEqual(new.site_labels, ['[0. 0. 0.]Li', '[0. 0. 0.5]Co', '[0. 0. 0.25]O', "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"]) - self.assertEqual(list(new.coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].values), - list(self.fstar.coords['[0. 0. 0.]Li'].values+self.fstar.coords['[0. 0. 0.5]Co'].values)) + self.assertEqual(list(new.coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].to_numpy()), + list(self.fstar.coords['[0. 0. 0.]Li'].values+self.fstar.coords['[0. 0. 0.5]Co'].to_numpy())) self.assertEqual(self.fstar.plot, new.plot) new.edit_fstar_diagram(plot_list=['[0. 0. 0.5]Co', '[0. 0. 0.25]O', '[0. 0. 0.]Li']) self.assertTrue(self.fstar.plot != new.plot) \ No newline at end of file From e9cea136eccc309c5cc7f2a30747f8f2a08e1a38 Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Fri, 1 Sep 2023 12:33:09 -0400 Subject: [PATCH 05/23] make edits compressed the cifs into fstar.tar.gz. Implemented type hints. reworked to simplify and run better. --- pymatgen/analysis/fstar/fstar.py | 177 ++++++++++-------- tests/analysis/fstar/test_fstar.py | 21 +-- tests/analysis/fstar/test_nmc_Ni_excess11.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess12.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess13.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess14.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess15.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess16.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess17.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess18.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess19.cif | 177 ------------------ tests/analysis/fstar/test_nmc_Ni_excess20.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite1.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite10.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite2.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite3.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite4.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite5.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite6.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite7.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite8.cif | 177 ------------------ tests/analysis/fstar/test_nmc_antisite9.cif | 177 ------------------ tests/analysis/fstar/test_nmc_exp.cif | 177 ------------------ tests/files/fstar/fstar.tar.gz | Bin 0 -> 3582 bytes 24 files changed, 106 insertions(+), 3809 deletions(-) delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess11.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess12.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess13.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess14.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess15.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess16.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess17.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess18.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess19.cif delete mode 100644 tests/analysis/fstar/test_nmc_Ni_excess20.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite1.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite10.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite2.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite3.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite4.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite5.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite6.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite7.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite8.cif delete mode 100644 tests/analysis/fstar/test_nmc_antisite9.cif delete mode 100644 tests/analysis/fstar/test_nmc_exp.cif create mode 100644 tests/files/fstar/fstar.tar.gz diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 15cffb1fb3c..8017ba948fa 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -5,15 +5,15 @@ atomic form factors. Rev. Sci. Instrum. 89, 093002 (2018). 10.1063/1.5044555 Yin, L. et al.Thermodynamics of Antisite Defects in Layered NMC Cathodes: Systematic Insights from High-Precision Powder Diffraction Analyses Chem. Mater 2020 32 (3), 1002-1010. 10.1021/acs.chemmater.9b03646 - """ -from __future__ import annotations import os - import numpy as np import pandas as pd import plotly.express as px +from typing import Callable +from pymatgen.core.periodic_table import Element +from pymatgen.core.structure import Structure # Load in the neutron form factors with open(os.path.join(os.path.dirname(__file__), "neutron_factors.csv")) as f: @@ -23,64 +23,84 @@ class FStarDiagram: """ - Take a list of structure objects and/or cifs and use them to generate an f* phase diagram. + Take a list of symmetrized structure objects and use them to generate an f* phase diagram. """ - - def __init__(self, structures, scattering_type="X-ray", custom_scatter=None): + def __init__(self, structures: list[Structure], scattering_type: str='X-ray'): """ Initialize the f* diagram generator with the list of structures and scattering type. Args: structures(list): List of structure objects to use in the diagram. These MUST be symmetrized structure - objects. + objects. All structures must only vary in the occupancy of the sites. scattering_type(str): Type of scattering to use in the f* calculation. Defaults to 'X-ray' which uses the atomic number as the scattering factor. 'Neutron' is a built in scattering - type which uses neutron scattering factors. 'Custom' allows the user to supplement their - own calculation with any set of scattering factors. - custom_scatter(function): when using custom scattering set this equal to a global varialble that is equal - to the custom scattering function. + type which uses neutron scattering factors. """ - + # check if the input structures list is valid + for ind, struct in enumerate(structures): + try: + if struct.equivalent_indices == structures[ind-1].equivalent_indices: + continue + else: + raise ValueError( + "All structues must only vary in occupancy." + ) + except AttributeError: + raise AttributeError( + "Must use symmeteized structure objects" + ) self._structures = structures self._scatter = scattering_type - self._custscat = custom_scatter - self._equiv_inds = [struct.equivalent_indices for struct in self._structures] - self.site_labels = self.get_site_labels() - self.coords = self.get_fstar_coords() - self.plot = px.scatter_ternary( - data_frame=self.coords, a=self.site_labels[0], b=self.site_labels[1], c=self.site_labels[2] - ) + self._scatter_dict = {'X-ray':self.xray_scatter,'Neutron':self.neutron_scatter} + self.site_labels = self._get_site_labels() + self.fstar_coords = self._get_fstar_coords() + self.set_plot_list([self.site_labels[0], self.site_labels[1], self.site_labels[2]]) + self.make_plot() print("The labels for this structure's unique sites are") print(self.site_labels) - - def edit_fstar_diagram(self, combine_list=False, plot_list=False, **kwargs): + + def combine_sites(self, site_lists: list[list[str]]) -> None: """ - Edit the plot of the f* diagram using plotly express. - + Many structures have more than three sites. If this is the case you may want to + add some sites together to make a psudo-site. Args: - combine_list(list): This is a list of lists which indicates what unique sites need to be combined to make - the plot ternary. - plot_list(list): This is a list that indicates what unique sites or combined sites to plot and what order to - plot them in. - kwargs: use this to add any other arguments from scatter_ternary . - """ - if combine_list: - for combo in combine_list: - self.coords[str(combo)] = sum([self.coords[site] for site in combo]) - if str(combo) not in self.site_labels: - self.site_labels.append(str(combo)) - if plot_list: - self.plot = px.scatter_ternary( - data_frame=self.coords, a=plot_list[0], b=plot_list[1], c=plot_list[2], **kwargs - ) - else: - self.plot = px.scatter_ternary( - data_frame=self.coords, a=self.site_labels[0], b=self.site_labels[1], c=self.site_labels[2], **kwargs - ) - - def get_site_labels(self): + site_lists(list): A list of lists of site lable strings. This allows you to combine + more than one set of sites at once. + """ + for combo in site_lists: + for site in combo: + if site not in self.site_labels: + raise ValueError( + "All sites must be in the site_labels list" + ) + self.fstar_coords[str(combo)] = sum([self.fstar_coords[site] for site in combo]) + if str(combo) not in self.site_labels: + self.site_labels.append(str(combo)) + def set_plot_list(self, site_list: list[str]) -> None: + """ + set the list of sites to plot and the order to plot them in. + Args: + site_list(list): A list of site lable strings. Index 0 goes on the top of the + plot, index 1 goes on the bottom left, and index 2 goes on the bottom right. + """ + for site in site_list: + if site not in self.site_labels: + raise ValueError( + "All sites must be in the site_labels list" + ) + self.plot_list = site_list + def make_plot(self, **kwargs): """ - Generates unique site labels based on composition, order, and symmetry equivalence in the structure object. + Makes a plotly express scatter_ternary plot useing the fstar_coords dataframe and the + sites in plot list. + Args: + **kwargs: this can be any argument that the scatter_ternary fucntion can use. + """ + self.plot = px.scatter_ternary(data_frame=self.fstar_coords, a=self.plot_list[0], b=self.plot_list[1], + c=self.plot_list[2], **kwargs) + def _get_site_labels(self): + """ + Generates unique site labels based on composition, order, and symetry equivalence in the structure object. Ex: Structure Summary Lattice @@ -110,58 +130,53 @@ def get_site_labels(self): (0.0000, 0.0000, 7.1375) [0.0000, 0.0000, 0.5000] '[0. 0. 0.25]O' - PeriodicSite: O (0.0000, 0.0000, 3.5688) [0.0000, 0.0000, 0.2500] """ + site_labels = [] + for site in self._structures[0].equivalent_indices: + site_labels.append(str(self._structures[0][site[0]].frac_coords) + \ + [str(sp) for sp, _ in self._structures[0][site[0]].species.items()][0]) + return site_labels - site_labels_fin = [] - for ind1, struct in enumerate(self._equiv_inds): - site_labels = [] - for _ind2, site in enumerate(struct): - label = str(self._structures[ind1][site[0]].frac_coords) + next( - str(sp) for sp, occ in self._structures[ind1][site[0]].species.items() - ) - if label not in site_labels: - site_labels.append(label) - if len(site_labels) > len(site_labels_fin): - site_labels_fin = site_labels - return site_labels_fin - - def get_fstar_coords(self): + def _get_fstar_coords(self): """ Calculate the f* coordinates for the list of structures. """ - fstar_df_full = pd.DataFrame(columns=self.site_labels) - - for ind1, struct in enumerate(self._equiv_inds): + for ind1, struct in enumerate(self._structures): fstar_df = pd.DataFrame(columns=self.site_labels, data=[[0.0 for i in self.site_labels]]) - for ind2, site in enumerate(struct): + for ind2, site in enumerate(struct.equivalent_indices): occ_f_list = [] mult = len(site) site_frac_coord = str(self._structures[ind1][site[0]].frac_coords) column = [label for label in self.site_labels if site_frac_coord in label] elements_and_occupancies = self._structures[ind1][site[0]].species.items() for sp, occ in elements_and_occupancies: - if self._scatter == "X-ray": - f_occ = sp.Z * occ - if self._scatter == "Neutron": - for i, n in enumerate(NEUTRON_SCATTER_DF["Isotope"].values): - if hasattr(sp, "element"): - if n == str(sp.element): - f_occ = float(NEUTRON_SCATTER_DF.loc[i]["Coh b"]) * occ - break - else: - if n == str(sp): - f_occ = float(NEUTRON_SCATTER_DF.loc[i]["Coh b"]) * occ - break - if self._scatter == "Custom": - if hasattr(sp, "element"): - f_occ = self._custscat(str(sp.element), occ, ind1, ind2) - else: - f_occ = self._custscat(str(sp), occ, ind1, ind2) + # ind1 and ind2 are added in case someone wants to make a custom scatter function + # that uses information in the structure object + f_occ = self._scatter_dict[self._scatter](sp, occ, ind1, ind2) occ_f_list.append(f_occ) - fstar = np.absolute(mult * sum(occ_f_list)) fstar_df.loc[0][column[0]] = round(float(fstar), 4) tot = sum(sum(list(fstar_df.values))) fstar_df = pd.DataFrame(columns=self.site_labels, data=[fs / tot for fs in list(fstar_df.values)]) fstar_df_full = pd.concat([fstar_df_full, fstar_df], ignore_index=True) return fstar_df_full + def xray_scatter(self, el: Element, occ: float, i1: int, i2: int) -> float: + """ + X-ray scattering function. i2 and i2 are unused. + """ + f_occ = el.Z * occ + return f_occ + def neutron_scatter(self, el: Element, occ: float, i1: int, i2: int) -> float: + """ + Neutron scattering function. i2 and i2 are unused. + """ + for i, n in enumerate(NEUTRON_SCATTER_DF['Isotope'].values): + if hasattr(el, "element"): + if n == str(el.element): + f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ + break + else: + if n == str(el): + f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ + break + return f_occ \ No newline at end of file diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 178354caad4..68001061d47 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -1,6 +1,6 @@ from __future__ import annotations -import os +import tarfile from pymatgen.analysis.fstar.fstar import FStarDiagram from pymatgen.io.cif import CifParser @@ -9,12 +9,10 @@ class Test_FStarDiagram(PymatgenTest): def setUp(self): - self.cif_list = [file for file in os.listdir(f"{TEST_FILES_DIR}/analysis/fstar") if file.endswith(".cif")] + self.cif_gz = tarfile.open(f"{TEST_FILES_DIR}/fstar/fstar.tar.gz","r") self.struct_list = [ - CifParser(f"{TEST_FILES_DIR}/analysis/fstar/" + file).get_structures( - primitive=False, symmetrized=True, check_occu=False - )[0] - for file in self.cif_list + CifParser.from_str(self.cif_gz.extractfile(file).read().decode('utf-8')).get_structures( + primitive=False, symmetrized=True, check_occu=False)[0] for file in self.cif_gz.getnames() ] self.fstar = FStarDiagram(structures=self.struct_list) @@ -22,16 +20,17 @@ def test_edit_fstar_diagram(self): assert self.fstar.site_labels == ["[0. 0. 0.]Li", "[0. 0. 0.5]Co", "[0. 0. 0.25]O"] new = FStarDiagram(structures=self.struct_list) assert self.fstar.plot == new.plot - new.edit_fstar_diagram(combine_list=[["[0. 0. 0.5]Co", "[0. 0. 0.]Li"]]) + new.combine_sites(site_lists=[["[0. 0. 0.5]Co", "[0. 0. 0.]Li"]]) assert new.site_labels == [ "[0. 0. 0.]Li", "[0. 0. 0.5]Co", "[0. 0. 0.25]O", "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']", ] - assert list(new.coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].to_numpy()) == list( - self.fstar.coords["[0. 0. 0.]Li"].to_numpy() + self.fstar.coords["[0. 0. 0.5]Co"].to_numpy() + assert list(new.fstar_coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].to_numpy()) == list( + self.fstar.fstar_coords["[0. 0. 0.]Li"].to_numpy() + self.fstar.fstar_coords["[0. 0. 0.5]Co"].to_numpy() ) - assert self.fstar.plot == new.plot - new.edit_fstar_diagram(plot_list=["[0. 0. 0.5]Co", "[0. 0. 0.25]O", "[0. 0. 0.]Li"]) + new.set_plot_list(site_list=["[0. 0. 0.5]Co", "[0. 0. 0.25]O", "[0. 0. 0.]Li"]) + assert self.fstar.plot_list != new.plot_list + new.make_plot() assert self.fstar.plot != new.plot diff --git a/tests/analysis/fstar/test_nmc_Ni_excess11.cif b/tests/analysis/fstar/test_nmc_Ni_excess11.cif deleted file mode 100644 index 15d13da73f9..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess11.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.99 - Li2 Ni a 3 0 0 0 0.01 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess12.cif b/tests/analysis/fstar/test_nmc_Ni_excess12.cif deleted file mode 100644 index 23d207b8358..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess12.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.98 - Li2 Ni a 3 0 0 0 0.02 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess13.cif b/tests/analysis/fstar/test_nmc_Ni_excess13.cif deleted file mode 100644 index 5524e2779c2..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess13.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.97 - Li2 Ni a 3 0 0 0 0.03 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess14.cif b/tests/analysis/fstar/test_nmc_Ni_excess14.cif deleted file mode 100644 index 9d357910442..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess14.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.96 - Li2 Ni a 3 0 0 0 0.04 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess15.cif b/tests/analysis/fstar/test_nmc_Ni_excess15.cif deleted file mode 100644 index 8ea5646bbdf..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess15.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.95 - Li2 Ni a 3 0 0 0 0.05 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess16.cif b/tests/analysis/fstar/test_nmc_Ni_excess16.cif deleted file mode 100644 index 5383431fad4..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess16.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.94 - Li2 Ni a 3 0 0 0 0.060000000000000005 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess17.cif b/tests/analysis/fstar/test_nmc_Ni_excess17.cif deleted file mode 100644 index 10090c3fc77..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess17.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.9299999999999999 - Li2 Ni a 3 0 0 0 0.07 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess18.cif b/tests/analysis/fstar/test_nmc_Ni_excess18.cif deleted file mode 100644 index a431ee5f5a1..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess18.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.9199999999999999 - Li2 Ni a 3 0 0 0 0.08 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess19.cif b/tests/analysis/fstar/test_nmc_Ni_excess19.cif deleted file mode 100644 index 58b4b541512..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess19.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.9099999999999999 - Li2 Ni a 3 0 0 0 0.09 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_Ni_excess20.cif b/tests/analysis/fstar/test_nmc_Ni_excess20.cif deleted file mode 100644 index fa04acb5804..00000000000 --- a/tests/analysis/fstar/test_nmc_Ni_excess20.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.333 - M4 Li b 3 0 0 0.5 0 - Li1 Li a 3 0 0 0 0.8999999999999999 - Li2 Ni a 3 0 0 0 0.09999999999999999 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite1.cif b/tests/analysis/fstar/test_nmc_antisite1.cif deleted file mode 100644 index bb0ac2d5713..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite1.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.323 - M4 Li b 3 0 0 0.5 0.01 - Li1 Li a 3 0 0 0 0.99 - Li2 Ni a 3 0 0 0 0.01 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite10.cif b/tests/analysis/fstar/test_nmc_antisite10.cif deleted file mode 100644 index 838d6aa9dcf..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite10.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.23299999999999993 - M4 Li b 3 0 0 0.5 0.09999999999999999 - Li1 Li a 3 0 0 0 0.8999999999999999 - Li2 Ni a 3 0 0 0 0.09999999999999999 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite2.cif b/tests/analysis/fstar/test_nmc_antisite2.cif deleted file mode 100644 index 299e4f15481..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite2.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.313 - M4 Li b 3 0 0 0.5 0.02 - Li1 Li a 3 0 0 0 0.98 - Li2 Ni a 3 0 0 0 0.02 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite3.cif b/tests/analysis/fstar/test_nmc_antisite3.cif deleted file mode 100644 index afc5e4f76ef..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite3.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.303 - M4 Li b 3 0 0 0.5 0.03 - Li1 Li a 3 0 0 0 0.97 - Li2 Ni a 3 0 0 0 0.03 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite4.cif b/tests/analysis/fstar/test_nmc_antisite4.cif deleted file mode 100644 index 562115d4132..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite4.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.293 - M4 Li b 3 0 0 0.5 0.04 - Li1 Li a 3 0 0 0 0.96 - Li2 Ni a 3 0 0 0 0.04 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite5.cif b/tests/analysis/fstar/test_nmc_antisite5.cif deleted file mode 100644 index db0fb7023a6..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite5.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.283 - M4 Li b 3 0 0 0.5 0.05 - Li1 Li a 3 0 0 0 0.95 - Li2 Ni a 3 0 0 0 0.05 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite6.cif b/tests/analysis/fstar/test_nmc_antisite6.cif deleted file mode 100644 index a4186d0d97c..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite6.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.27299999999999996 - M4 Li b 3 0 0 0.5 0.060000000000000005 - Li1 Li a 3 0 0 0 0.94 - Li2 Ni a 3 0 0 0 0.060000000000000005 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite7.cif b/tests/analysis/fstar/test_nmc_antisite7.cif deleted file mode 100644 index 96330b94bc2..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite7.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.26299999999999996 - M4 Li b 3 0 0 0.5 0.07 - Li1 Li a 3 0 0 0 0.9299999999999999 - Li2 Ni a 3 0 0 0 0.07 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite8.cif b/tests/analysis/fstar/test_nmc_antisite8.cif deleted file mode 100644 index 8d54fd8c23a..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite8.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.25299999999999995 - M4 Li b 3 0 0 0.5 0.08 - Li1 Li a 3 0 0 0 0.9199999999999999 - Li2 Ni a 3 0 0 0 0.08 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_antisite9.cif b/tests/analysis/fstar/test_nmc_antisite9.cif deleted file mode 100644 index 8de771aa948..00000000000 --- a/tests/analysis/fstar/test_nmc_antisite9.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.24299999999999994 - M4 Li b 3 0 0 0.5 0.09 - Li1 Li a 3 0 0 0 0.9099999999999999 - Li2 Ni a 3 0 0 0 0.09 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/analysis/fstar/test_nmc_exp.cif b/tests/analysis/fstar/test_nmc_exp.cif deleted file mode 100644 index 73c25c169d9..00000000000 --- a/tests/analysis/fstar/test_nmc_exp.cif +++ /dev/null @@ -1,177 +0,0 @@ -############################################################################## -# # -# Co-Li-Mn-Ni-O # LiMn0.33Co0.33Ni0.33O2 # 1817019 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on CD-ROM) # -# Release 2010/11 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # -# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # -# post-2001: Copyright (c) ASM International & MPDS) # -# All rights reserved. Version 2010.06 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Dr. Peter Khalifah, Stony Brook University # -# # -############################################################################## - -data_1817019 -_audit_creation_date 2019-10-30 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817019 - -# Entry summary - -_chemical_formula_structural 'LixNi1/3Co1/3Mn1/3O2, x= 1' -_chemical_formula_sum Co0.333LiMn0.333Ni0.334O2 -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaFeO2,hR12,166 -_chemical_formula_weight 96.5 -_chemical_melting_point ? - -# Bibliographic data - -_publ_section_title -; -The studies on structural and thermal properties of delithiated LixNi1/3Co1/3Mn1/3O2 (0 < x <= 1) as a cathode material in lithium ion batteries -; -_journal_coden_ASTM SSIOD3 -_journal_year 2006 -_journal_volume 177 -_journal_page_first 1509 -_journal_page_last 1516 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Li J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Zhang Z.R.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Guo X.J.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; -'Yang Y.' -; -Xiamen University -Department of Chemistry -Xiamen -China -; - -# Standardized crystallographic data - -_cell_length_a 2.851 -_cell_length_b 2.851 -_cell_length_c 14.275 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 100.5 -_cell_formula_units_Z 3 -_symmetry_Int_Tables_number 166 -_symmetry_space_group_name_H-M 'R-3m h' -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '0.66667+x, 0.33333+y, 0.33333+z' - 14 '0.66667-x+y, 0.33333-x, 0.33333+z' - 15 '0.66667-x+y, 0.33333+y, 0.33333+z' - 16 '0.66667-x, 0.33333-x+y, 0.33333-z' - 17 '0.66667-x, 0.33333-y, 0.33333-z' - 18 '0.66667-y, 0.33333-x, 0.33333+z' - 19 '0.66667-y, 0.33333+x-y, 0.33333+z' - 20 '0.66667+x, 0.33333+x-y, 0.33333+z' - 21 '0.66667+x-y, 0.33333-y, 0.33333-z' - 22 '0.66667+x-y, 0.33333+x, 0.33333-z' - 23 '0.66667+y, 0.33333-x+y, 0.33333-z' - 24 '0.66667+y, 0.33333+x, 0.33333-z' - 25 '0.33333+x, 0.66667+y, 0.66667+z' - 26 '0.33333-x+y, 0.66667-x, 0.66667+z' - 27 '0.33333-x+y, 0.66667+y, 0.66667+z' - 28 '0.33333-x, 0.66667-x+y, 0.66667-z' - 29 '0.33333-x, 0.66667-y, 0.66667-z' - 30 '0.33333-y, 0.66667-x, 0.66667+z' - 31 '0.33333-y, 0.66667+x-y, 0.66667+z' - 32 '0.33333+x, 0.66667+x-y, 0.66667+z' - 33 '0.33333+x-y, 0.66667-y, 0.66667-z' - 34 '0.33333+x-y, 0.66667+x, 0.66667-z' - 35 '0.33333+y, 0.66667-x+y, 0.66667-z' - 36 '0.33333+y, 0.66667+x, 0.66667-z' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_Wyckoff_symbol - _atom_site_symmetry_multiplicity - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - O O c 6 0 0 0.25 1 - M1 Co b 3 0 0 0.5 0.333 - M2 Mn b 3 0 0 0.5 0.333 - M3 Ni b 3 0 0 0.5 0.297 - M4 Li b 3 0 0 0.5 0.037 - Li1 Li a 3 0 0 0 0.963 - Li2 Ni a 3 0 0 0 0.037 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert Pro -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_all ? -_refine_ls_wR_factor_all ? -_computing_structure_refinement GSAS - -# End of data set 1817019 diff --git a/tests/files/fstar/fstar.tar.gz b/tests/files/fstar/fstar.tar.gz new file mode 100644 index 0000000000000000000000000000000000000000..63cb17cfc43e043dee8562c38d1bdabb05cbec99 GIT binary patch literal 3582 zcmbW2c{r47AIFs=9kP|BIOv?BBuhmOUOC~UEDa`en1F=WG`4 zz#EdRMuW6pKMX+!U5kgo-Y+efmTCw1 z2&N+NGilr-9i>cO3^UsNEI2%ktyC#$RX9BztU_wD4f1Y~O6ka`b2vWo8DGqrQ64@` zYbE9b!x}}+coXbp{%7~I)i&Rz>~h`L>*8W4&>>1*PCSyQ-U(d{Sg;#tTwppTpP^j3 z+>~zxovq2uS4s$(IWB>&!&j@Xcg1jm;5{NPg&wFIpO4R6AJ(`c-tJPi6w5LykaPGzBNpM}@rLD>*<>;I(j&;P{Xh;Z zPo@WBL(cXgz((v%qXg|2%DZiFW0mo1)cNU$b;hvr5o4(va=nydnXEmM-F@ljI@(G-_Ff z)N#pi$2%A5PDlxQ1whd<0b&^r^r1vI_k6E2=^av54Hr{RF;Bjp?=YoE+fTZCR~+4g zIA`fQ9q;V131_ceCSwQsP8`RIG7aLYF;_%qE{^$>r29=&@D7V=`=4HXfiR%kcBcV8 zH?Z zt@1ZXlze^3OMCbSKm5_F&QG#WcYd5YE)J*pTt^>)h{v{`awt?BNAF3Hw>AN04HpHS zHTYFF7dN^J!X%U1AXg`;&jm_66R34QUYis&nFv31`EFpn&i?1)!uk?Sv$|~9^rBL8 z$;2m_(8;nF3kD*u`fnvXtRX4tYUXR{*LjX%^5h*|Y4?|JMGT=7olm16=vA|)s`>Rv zdcInD*v*3M>Mv6urI>(WEB; zUw`HZoj4O`&AMz_GXJ>=ZGWpC%D6pSD^{N2&S^avd*Swx5-754#SvPL7>AzXe2{0N zWTUDGL%SMadBGgd-s>{2jb+fKMS=G9EO#o6I(_-Yh$nk76AJ1+UDysM4zxW2O?}zGx3_iyYGkwKn;wuu{Tl-_VsK z^yvd~vz~BQiMikr!AD*A+$XA$*GBLNIuAouit!|*4l<< z43_XhRvcS6`5~Mnkzog!FhQR^KxGylaKld?x>p>?= zF~457u;absVu!QaXhWf@=A&^E*N$+Y_e_wk80@zuL#4lA?4hJ| z7^^X4^rVThK&LR{obJfdc=Nufz@+OtnAC@JND~UrQYaf@&D7=$Q*Q%V1C(7={EFKW z?#oWV`%MIoNFRv}`7OZ)ojxM}szFB15I)W;wePL-xt4&XU#abRO*hr=8*=5T-%isn z4Pn#mIkp=tq}~$Fu)wl-Jpj9hW9ztW#De>mZujE_#nOA&B7af24p=D2e+N-!Y~p72 z7NDc2xjH*%{&jBcBWw{I2o?SMvzF^lZv;hxTgCo4lv3;M9v_j`x1+&dwaEvdCJY!l z76_Sa!1%X&>iDGAs!ETk{tRJY*;Pd=PMHmo#)OMGmqsP{mT z-V?Rkz*=f+op^>|U;Gwqt7sRO|NrkSK~AVcJBUzVm)kahi0xp#;m~BT26g}$&u~sW z0Mvv3%37;8&TFm1(+M_er6fz1#5djy?=|3RUi2%EM*WXSJ%t{i@voRr)iz)tiS2LE z#KI(sn9dV+$E+8vVB?#EnoiRH zJifmF?UBj{?ENN>XL>MDEp@_2O&(sS*hOP@_&=2Uy(_a6;ww|m& z%cSpQ_y(P2xR*2D-OLbKDJZZn1L1k>E% zU|k64c3vsj?cu-0m!jhq)Y>?qaAb@A2I^A^`w#tPw6N|Hu22xHY~mD!3ax9@R&Zfl zShhjL0dCY3@O%7s$x}ep3NEM-C~{dq<7GF9<97gq1A7oRaBMuC0s9YkrMTALo9opE za+|lkzB!FCh*y_zkGMbwocTG`!Ba?O;Df(!cZYQnByLgGq?@C*pu>XqgY8^jS7Ew< zAi$|!;%=Z0`7IbyW&6({Riv$o17NdA8n<2fEVgia^hDwB>g9pY9MY!|*nAgaXdKKM z1A;MUIQQo&0lFJU>KnE;;JuhBz118yug zSgFq>c7rHFZTh~r=>4~1T56(EAKC~=7j1rBr`W^m>g7DqWzrVL_TGHo^*Q$UadQA= z1+6c=@eH||!olmS;O_ug!40C%9?md6&93pgBisJB`#(H~OtI&LZZS)nZvwM>Idj0n z^dC%tvgc@VzbJ@l@H!4r$s(>GIG}a~my8(@SnOb{$#F?p|2?zQKzCLTu!Q)hfBWe! Tufl~c#Ex00!wVjZojm^qr2`#d literal 0 HcmV?d00001 From 3ba6384d694d8d3a456d0c4dee4c28d180fd1723 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 1 Sep 2023 16:34:51 +0000 Subject: [PATCH 06/23] pre-commit auto-fixes --- pymatgen/analysis/fstar/fstar.py | 64 ++++++++++++++++-------------- tests/analysis/fstar/test_fstar.py | 8 ++-- 2 files changed, 39 insertions(+), 33 deletions(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 8017ba948fa..9a3b9c91ff7 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -6,14 +6,18 @@ Yin, L. et al.Thermodynamics of Antisite Defects in Layered NMC Cathodes: Systematic Insights from High-Precision Powder Diffraction Analyses Chem. Mater 2020 32 (3), 1002-1010. 10.1021/acs.chemmater.9b03646 """ +from __future__ import annotations import os +from typing import TYPE_CHECKING + import numpy as np import pandas as pd import plotly.express as px -from typing import Callable -from pymatgen.core.periodic_table import Element -from pymatgen.core.structure import Structure + +if TYPE_CHECKING: + from pymatgen.core.periodic_table import Element + from pymatgen.core.structure import Structure # Load in the neutron form factors with open(os.path.join(os.path.dirname(__file__), "neutron_factors.csv")) as f: @@ -25,7 +29,8 @@ class FStarDiagram: """ Take a list of symmetrized structure objects and use them to generate an f* phase diagram. """ - def __init__(self, structures: list[Structure], scattering_type: str='X-ray'): + + def __init__(self, structures: list[Structure], scattering_type: str = "X-ray"): """ Initialize the f* diagram generator with the list of structures and scattering type. @@ -39,26 +44,22 @@ def __init__(self, structures: list[Structure], scattering_type: str='X-ray'): # check if the input structures list is valid for ind, struct in enumerate(structures): try: - if struct.equivalent_indices == structures[ind-1].equivalent_indices: + if struct.equivalent_indices == structures[ind - 1].equivalent_indices: continue else: - raise ValueError( - "All structues must only vary in occupancy." - ) + raise ValueError("All structues must only vary in occupancy.") except AttributeError: - raise AttributeError( - "Must use symmeteized structure objects" - ) + raise AttributeError("Must use symmeteized structure objects") self._structures = structures self._scatter = scattering_type - self._scatter_dict = {'X-ray':self.xray_scatter,'Neutron':self.neutron_scatter} + self._scatter_dict = {"X-ray": self.xray_scatter, "Neutron": self.neutron_scatter} self.site_labels = self._get_site_labels() self.fstar_coords = self._get_fstar_coords() self.set_plot_list([self.site_labels[0], self.site_labels[1], self.site_labels[2]]) self.make_plot() print("The labels for this structure's unique sites are") print(self.site_labels) - + def combine_sites(self, site_lists: list[list[str]]) -> None: """ Many structures have more than three sites. If this is the case you may want to @@ -70,12 +71,11 @@ def combine_sites(self, site_lists: list[list[str]]) -> None: for combo in site_lists: for site in combo: if site not in self.site_labels: - raise ValueError( - "All sites must be in the site_labels list" - ) + raise ValueError("All sites must be in the site_labels list") self.fstar_coords[str(combo)] = sum([self.fstar_coords[site] for site in combo]) if str(combo) not in self.site_labels: self.site_labels.append(str(combo)) + def set_plot_list(self, site_list: list[str]) -> None: """ set the list of sites to plot and the order to plot them in. @@ -85,10 +85,9 @@ def set_plot_list(self, site_list: list[str]) -> None: """ for site in site_list: if site not in self.site_labels: - raise ValueError( - "All sites must be in the site_labels list" - ) + raise ValueError("All sites must be in the site_labels list") self.plot_list = site_list + def make_plot(self, **kwargs): """ Makes a plotly express scatter_ternary plot useing the fstar_coords dataframe and the @@ -96,8 +95,10 @@ def make_plot(self, **kwargs): Args: **kwargs: this can be any argument that the scatter_ternary fucntion can use. """ - self.plot = px.scatter_ternary(data_frame=self.fstar_coords, a=self.plot_list[0], b=self.plot_list[1], - c=self.plot_list[2], **kwargs) + self.plot = px.scatter_ternary( + data_frame=self.fstar_coords, a=self.plot_list[0], b=self.plot_list[1], c=self.plot_list[2], **kwargs + ) + def _get_site_labels(self): """ Generates unique site labels based on composition, order, and symetry equivalence in the structure object. @@ -132,8 +133,10 @@ def _get_site_labels(self): """ site_labels = [] for site in self._structures[0].equivalent_indices: - site_labels.append(str(self._structures[0][site[0]].frac_coords) + \ - [str(sp) for sp, _ in self._structures[0][site[0]].species.items()][0]) + site_labels.append( + str(self._structures[0][site[0]].frac_coords) + + next(str(sp) for sp, _ in self._structures[0][site[0]].species.items()) + ) return site_labels def _get_fstar_coords(self): @@ -152,7 +155,7 @@ def _get_fstar_coords(self): for sp, occ in elements_and_occupancies: # ind1 and ind2 are added in case someone wants to make a custom scatter function # that uses information in the structure object - f_occ = self._scatter_dict[self._scatter](sp, occ, ind1, ind2) + f_occ = self._scatter_dict[self._scatter](sp, occ, ind1, ind2) occ_f_list.append(f_occ) fstar = np.absolute(mult * sum(occ_f_list)) fstar_df.loc[0][column[0]] = round(float(fstar), 4) @@ -160,23 +163,24 @@ def _get_fstar_coords(self): fstar_df = pd.DataFrame(columns=self.site_labels, data=[fs / tot for fs in list(fstar_df.values)]) fstar_df_full = pd.concat([fstar_df_full, fstar_df], ignore_index=True) return fstar_df_full + def xray_scatter(self, el: Element, occ: float, i1: int, i2: int) -> float: """ X-ray scattering function. i2 and i2 are unused. """ - f_occ = el.Z * occ - return f_occ + return el.Z * occ + def neutron_scatter(self, el: Element, occ: float, i1: int, i2: int) -> float: """ Neutron scattering function. i2 and i2 are unused. """ - for i, n in enumerate(NEUTRON_SCATTER_DF['Isotope'].values): + for i, n in enumerate(NEUTRON_SCATTER_DF["Isotope"].values): if hasattr(el, "element"): if n == str(el.element): - f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ + f_occ = float(NEUTRON_SCATTER_DF.loc[i]["Coh b"]) * occ break else: if n == str(el): - f_occ = float(NEUTRON_SCATTER_DF.loc[i]['Coh b']) * occ + f_occ = float(NEUTRON_SCATTER_DF.loc[i]["Coh b"]) * occ break - return f_occ \ No newline at end of file + return f_occ diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 68001061d47..23de071419e 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -9,10 +9,12 @@ class Test_FStarDiagram(PymatgenTest): def setUp(self): - self.cif_gz = tarfile.open(f"{TEST_FILES_DIR}/fstar/fstar.tar.gz","r") + self.cif_gz = tarfile.open(f"{TEST_FILES_DIR}/fstar/fstar.tar.gz", "r") self.struct_list = [ - CifParser.from_str(self.cif_gz.extractfile(file).read().decode('utf-8')).get_structures( - primitive=False, symmetrized=True, check_occu=False)[0] for file in self.cif_gz.getnames() + CifParser.from_str(self.cif_gz.extractfile(file).read().decode("utf-8")).get_structures( + primitive=False, symmetrized=True, check_occu=False + )[0] + for file in self.cif_gz.getnames() ] self.fstar = FStarDiagram(structures=self.struct_list) From df81873af340e80a22da553e18d9ef2c7e94895d Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Fri, 1 Sep 2023 12:43:30 -0400 Subject: [PATCH 07/23] Update fstar.py remove else after continue --- pymatgen/analysis/fstar/fstar.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 9a3b9c91ff7..ca2c8223b65 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -46,8 +46,7 @@ def __init__(self, structures: list[Structure], scattering_type: str = "X-ray"): try: if struct.equivalent_indices == structures[ind - 1].equivalent_indices: continue - else: - raise ValueError("All structues must only vary in occupancy.") + raise ValueError("All structues must only vary in occupancy.") except AttributeError: raise AttributeError("Must use symmeteized structure objects") self._structures = structures From 0d917110bdf1a6b11f2989b75605f80a4468da78 Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Fri, 1 Sep 2023 12:53:46 -0400 Subject: [PATCH 08/23] Update fstar.py --- pymatgen/analysis/fstar/fstar.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index ca2c8223b65..3790c8be558 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -46,7 +46,7 @@ def __init__(self, structures: list[Structure], scattering_type: str = "X-ray"): try: if struct.equivalent_indices == structures[ind - 1].equivalent_indices: continue - raise ValueError("All structues must only vary in occupancy.") + raise ValueError("All structures must only vary in occupancy.") except AttributeError: raise AttributeError("Must use symmeteized structure objects") self._structures = structures @@ -64,7 +64,7 @@ def combine_sites(self, site_lists: list[list[str]]) -> None: Many structures have more than three sites. If this is the case you may want to add some sites together to make a psudo-site. Args: - site_lists(list): A list of lists of site lable strings. This allows you to combine + site_lists(list): A list of lists of site label strings. This allows you to combine more than one set of sites at once. """ for combo in site_lists: @@ -79,7 +79,7 @@ def set_plot_list(self, site_list: list[str]) -> None: """ set the list of sites to plot and the order to plot them in. Args: - site_list(list): A list of site lable strings. Index 0 goes on the top of the + site_list(list): A list of site label strings. Index 0 goes on the top of the plot, index 1 goes on the bottom left, and index 2 goes on the bottom right. """ for site in site_list: @@ -89,7 +89,7 @@ def set_plot_list(self, site_list: list[str]) -> None: def make_plot(self, **kwargs): """ - Makes a plotly express scatter_ternary plot useing the fstar_coords dataframe and the + Makes a plotly express scatter_ternary plot using the fstar_coords dataframe and the sites in plot list. Args: **kwargs: this can be any argument that the scatter_ternary fucntion can use. @@ -100,7 +100,7 @@ def make_plot(self, **kwargs): def _get_site_labels(self): """ - Generates unique site labels based on composition, order, and symetry equivalence in the structure object. + Generates unique site labels based on composition, order, and symmetry equivalence in the structure object. Ex: Structure Summary Lattice From 4e680d19381ca8bbdff78817588fcc1d32fd1084 Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Fri, 1 Sep 2023 12:58:24 -0400 Subject: [PATCH 09/23] Update fstar.py --- pymatgen/analysis/fstar/fstar.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 3790c8be558..d2d84f2a07e 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -92,7 +92,7 @@ def make_plot(self, **kwargs): Makes a plotly express scatter_ternary plot using the fstar_coords dataframe and the sites in plot list. Args: - **kwargs: this can be any argument that the scatter_ternary fucntion can use. + **kwargs: this can be any argument that the scatter_ternary function can use. """ self.plot = px.scatter_ternary( data_frame=self.fstar_coords, a=self.plot_list[0], b=self.plot_list[1], c=self.plot_list[2], **kwargs From 27c680d92af6db94579ab297bc93b42a09912fcd Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Fri, 1 Sep 2023 13:13:41 -0400 Subject: [PATCH 10/23] Update test_fstar.py --- tests/analysis/fstar/test_fstar.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 23de071419e..9fa193b9473 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -19,14 +19,14 @@ def setUp(self): self.fstar = FStarDiagram(structures=self.struct_list) def test_edit_fstar_diagram(self): - assert self.fstar.site_labels == ["[0. 0. 0.]Li", "[0. 0. 0.5]Co", "[0. 0. 0.25]O"] + assert self.fstar.site_labels == ["[0. 0. 0.25]O", "[0. 0. 0.5]Co", "[0. 0. 0.]Li"] new = FStarDiagram(structures=self.struct_list) assert self.fstar.plot == new.plot new.combine_sites(site_lists=[["[0. 0. 0.5]Co", "[0. 0. 0.]Li"]]) assert new.site_labels == [ - "[0. 0. 0.]Li", - "[0. 0. 0.5]Co", - "[0. 0. 0.25]O", + '[0. 0. 0.25]O', + '[0. 0. 0.5]Co', + '[0. 0. 0.]Li', "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']", ] assert list(new.fstar_coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].to_numpy()) == list( From a149fc2d7f5e09b46203defe71dc18de6a39a6c0 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 1 Sep 2023 17:16:21 +0000 Subject: [PATCH 11/23] pre-commit auto-fixes --- tests/analysis/fstar/test_fstar.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 9fa193b9473..12471147ef2 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -24,9 +24,9 @@ def test_edit_fstar_diagram(self): assert self.fstar.plot == new.plot new.combine_sites(site_lists=[["[0. 0. 0.5]Co", "[0. 0. 0.]Li"]]) assert new.site_labels == [ - '[0. 0. 0.25]O', - '[0. 0. 0.5]Co', - '[0. 0. 0.]Li', + "[0. 0. 0.25]O", + "[0. 0. 0.5]Co", + "[0. 0. 0.]Li", "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']", ] assert list(new.fstar_coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].to_numpy()) == list( From df3f5977e60a9e733c944d468d5c80bf1300c365 Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Fri, 1 Sep 2023 13:17:16 -0400 Subject: [PATCH 12/23] Update test_fstar.py --- tests/analysis/fstar/test_fstar.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 9fa193b9473..12471147ef2 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -24,9 +24,9 @@ def test_edit_fstar_diagram(self): assert self.fstar.plot == new.plot new.combine_sites(site_lists=[["[0. 0. 0.5]Co", "[0. 0. 0.]Li"]]) assert new.site_labels == [ - '[0. 0. 0.25]O', - '[0. 0. 0.5]Co', - '[0. 0. 0.]Li', + "[0. 0. 0.25]O", + "[0. 0. 0.5]Co", + "[0. 0. 0.]Li", "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']", ] assert list(new.fstar_coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].to_numpy()) == list( From 3c22459622cbdc0314624d5452b2c50fc551370e Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Sat, 2 Sep 2023 10:09:08 -0400 Subject: [PATCH 13/23] simplify test files --- tests/analysis/fstar/test_fstar.py | 24 ++++++++++-------------- tests/files/fstar/fstar.tar.gz | Bin 3582 -> 0 bytes 2 files changed, 10 insertions(+), 14 deletions(-) delete mode 100644 tests/files/fstar/fstar.tar.gz diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 12471147ef2..33bf3c47ef9 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -9,30 +9,26 @@ class Test_FStarDiagram(PymatgenTest): def setUp(self): - self.cif_gz = tarfile.open(f"{TEST_FILES_DIR}/fstar/fstar.tar.gz", "r") self.struct_list = [ - CifParser.from_str(self.cif_gz.extractfile(file).read().decode("utf-8")).get_structures( - primitive=False, symmetrized=True, check_occu=False - )[0] - for file in self.cif_gz.getnames() + CifParser(f"{TEST_FILES_DIR}/rhomb_3478.cif").get_structures(primitive=False, symmeterized=True)[0] ] self.fstar = FStarDiagram(structures=self.struct_list) def test_edit_fstar_diagram(self): - assert self.fstar.site_labels == ["[0. 0. 0.25]O", "[0. 0. 0.5]Co", "[0. 0. 0.]Li"] + assert self.fstar.site_labels == ["[0.890001 0.890001 0.890001]O", "[0. 0. 0.]Cu", "[0.5 0.5 0.5]Al"] new = FStarDiagram(structures=self.struct_list) assert self.fstar.plot == new.plot - new.combine_sites(site_lists=[["[0. 0. 0.5]Co", "[0. 0. 0.]Li"]]) + new.combine_sites(site_lists=[["[0. 0. 0.]Cu", "[0.5 0.5 0.5]Al"]]) assert new.site_labels == [ - "[0. 0. 0.25]O", - "[0. 0. 0.5]Co", - "[0. 0. 0.]Li", - "['[0. 0. 0.5]Co', '[0. 0. 0.]Li']", + "[0.890001 0.890001 0.890001]O", + "[0. 0. 0.]Cu", + "[0.5 0.5 0.5]Al", + "['[0. 0. 0.]Cu', '[0.5 0.5 0.5]Al']", ] - assert list(new.fstar_coords["['[0. 0. 0.5]Co', '[0. 0. 0.]Li']"].to_numpy()) == list( - self.fstar.fstar_coords["[0. 0. 0.]Li"].to_numpy() + self.fstar.fstar_coords["[0. 0. 0.5]Co"].to_numpy() + assert list(new.fstar_coords["['[0. 0. 0.]Cu', '[0.5 0.5 0.5]Al']"].to_numpy()) == list( + self.fstar.fstar_coords["[0. 0. 0.]Cu"].to_numpy() + self.fstar.fstar_coords["[0.5 0.5 0.5]Al"].to_numpy() ) - new.set_plot_list(site_list=["[0. 0. 0.5]Co", "[0. 0. 0.25]O", "[0. 0. 0.]Li"]) + new.set_plot_list(site_list=["[0. 0. 0.]Cu", "[0.890001 0.890001 0.890001]O", "[0.5 0.5 0.5]Al"]) assert self.fstar.plot_list != new.plot_list new.make_plot() assert self.fstar.plot != new.plot diff --git a/tests/files/fstar/fstar.tar.gz b/tests/files/fstar/fstar.tar.gz deleted file mode 100644 index 63cb17cfc43e043dee8562c38d1bdabb05cbec99..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3582 zcmbW2c{r47AIFs=9kP|BIOv?BBuhmOUOC~UEDa`en1F=WG`4 zz#EdRMuW6pKMX+!U5kgo-Y+efmTCw1 z2&N+NGilr-9i>cO3^UsNEI2%ktyC#$RX9BztU_wD4f1Y~O6ka`b2vWo8DGqrQ64@` zYbE9b!x}}+coXbp{%7~I)i&Rz>~h`L>*8W4&>>1*PCSyQ-U(d{Sg;#tTwppTpP^j3 z+>~zxovq2uS4s$(IWB>&!&j@Xcg1jm;5{NPg&wFIpO4R6AJ(`c-tJPi6w5LykaPGzBNpM}@rLD>*<>;I(j&;P{Xh;Z zPo@WBL(cXgz((v%qXg|2%DZiFW0mo1)cNU$b;hvr5o4(va=nydnXEmM-F@ljI@(G-_Ff z)N#pi$2%A5PDlxQ1whd<0b&^r^r1vI_k6E2=^av54Hr{RF;Bjp?=YoE+fTZCR~+4g zIA`fQ9q;V131_ceCSwQsP8`RIG7aLYF;_%qE{^$>r29=&@D7V=`=4HXfiR%kcBcV8 zH?Z zt@1ZXlze^3OMCbSKm5_F&QG#WcYd5YE)J*pTt^>)h{v{`awt?BNAF3Hw>AN04HpHS zHTYFF7dN^J!X%U1AXg`;&jm_66R34QUYis&nFv31`EFpn&i?1)!uk?Sv$|~9^rBL8 z$;2m_(8;nF3kD*u`fnvXtRX4tYUXR{*LjX%^5h*|Y4?|JMGT=7olm16=vA|)s`>Rv zdcInD*v*3M>Mv6urI>(WEB; zUw`HZoj4O`&AMz_GXJ>=ZGWpC%D6pSD^{N2&S^avd*Swx5-754#SvPL7>AzXe2{0N zWTUDGL%SMadBGgd-s>{2jb+fKMS=G9EO#o6I(_-Yh$nk76AJ1+UDysM4zxW2O?}zGx3_iyYGkwKn;wuu{Tl-_VsK z^yvd~vz~BQiMikr!AD*A+$XA$*GBLNIuAouit!|*4l<< z43_XhRvcS6`5~Mnkzog!FhQR^KxGylaKld?x>p>?= zF~457u;absVu!QaXhWf@=A&^E*N$+Y_e_wk80@zuL#4lA?4hJ| z7^^X4^rVThK&LR{obJfdc=Nufz@+OtnAC@JND~UrQYaf@&D7=$Q*Q%V1C(7={EFKW z?#oWV`%MIoNFRv}`7OZ)ojxM}szFB15I)W;wePL-xt4&XU#abRO*hr=8*=5T-%isn z4Pn#mIkp=tq}~$Fu)wl-Jpj9hW9ztW#De>mZujE_#nOA&B7af24p=D2e+N-!Y~p72 z7NDc2xjH*%{&jBcBWw{I2o?SMvzF^lZv;hxTgCo4lv3;M9v_j`x1+&dwaEvdCJY!l z76_Sa!1%X&>iDGAs!ETk{tRJY*;Pd=PMHmo#)OMGmqsP{mT z-V?Rkz*=f+op^>|U;Gwqt7sRO|NrkSK~AVcJBUzVm)kahi0xp#;m~BT26g}$&u~sW z0Mvv3%37;8&TFm1(+M_er6fz1#5djy?=|3RUi2%EM*WXSJ%t{i@voRr)iz)tiS2LE z#KI(sn9dV+$E+8vVB?#EnoiRH zJifmF?UBj{?ENN>XL>MDEp@_2O&(sS*hOP@_&=2Uy(_a6;ww|m& z%cSpQ_y(P2xR*2D-OLbKDJZZn1L1k>E% zU|k64c3vsj?cu-0m!jhq)Y>?qaAb@A2I^A^`w#tPw6N|Hu22xHY~mD!3ax9@R&Zfl zShhjL0dCY3@O%7s$x}ep3NEM-C~{dq<7GF9<97gq1A7oRaBMuC0s9YkrMTALo9opE za+|lkzB!FCh*y_zkGMbwocTG`!Ba?O;Df(!cZYQnByLgGq?@C*pu>XqgY8^jS7Ew< zAi$|!;%=Z0`7IbyW&6({Riv$o17NdA8n<2fEVgia^hDwB>g9pY9MY!|*nAgaXdKKM z1A;MUIQQo&0lFJU>KnE;;JuhBz118yug zSgFq>c7rHFZTh~r=>4~1T56(EAKC~=7j1rBr`W^m>g7DqWzrVL_TGHo^*Q$UadQA= z1+6c=@eH||!olmS;O_ug!40C%9?md6&93pgBisJB`#(H~OtI&LZZS)nZvwM>Idj0n z^dC%tvgc@VzbJ@l@H!4r$s(>GIG}a~my8(@SnOb{$#F?p|2?zQKzCLTu!Q)hfBWe! Tufl~c#Ex00!wVjZojm^qr2`#d From a16a184db63075d52071320895df3601d4c02b72 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sat, 2 Sep 2023 14:10:34 +0000 Subject: [PATCH 14/23] pre-commit auto-fixes --- tests/analysis/fstar/test_fstar.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 33bf3c47ef9..a30ed673fc8 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -1,7 +1,5 @@ from __future__ import annotations -import tarfile - from pymatgen.analysis.fstar.fstar import FStarDiagram from pymatgen.io.cif import CifParser from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest From 1a9db44230ff885053689baf6ffa59a892227215 Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Sat, 2 Sep 2023 10:36:52 -0400 Subject: [PATCH 15/23] Update test_fstar.py --- tests/analysis/fstar/test_fstar.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/analysis/fstar/test_fstar.py b/tests/analysis/fstar/test_fstar.py index 33bf3c47ef9..9bb941545c5 100644 --- a/tests/analysis/fstar/test_fstar.py +++ b/tests/analysis/fstar/test_fstar.py @@ -10,7 +10,7 @@ class Test_FStarDiagram(PymatgenTest): def setUp(self): self.struct_list = [ - CifParser(f"{TEST_FILES_DIR}/rhomb_3478.cif").get_structures(primitive=False, symmeterized=True)[0] + CifParser(f"{TEST_FILES_DIR}/rhomb_3478.cif").get_structures(primitive=False, symmetrized=True)[0] ] self.fstar = FStarDiagram(structures=self.struct_list) From 7990af0138efe970914602c2cf2de2e50b0de740 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Sat, 16 Sep 2023 16:46:45 -0700 Subject: [PATCH 16/23] git diff --name-only origin/master...HEAD | tail -n +4 | xargs git checkout master --- tests/analysis/pd_entries_test.csv | 986 +- tests/analysis/reaction_entries_test.csv | 764 +- tests/files/Cu7Te5.cif | 280 +- tests/files/Fe.cif | 306 +- tests/files/ICSD59959.cif | 248 +- tests/files/INCAR.lobster | 40 +- tests/files/INCAR.lobster2 | 40 +- tests/files/INCAR.lobster3 | 38 +- tests/files/POSCAR.Fe3O4 | 44 +- tests/files/POSCAR.lobster.nonspin_DOS | 20 +- tests/files/POSCAR.lobster.spin_DOS | 20 +- tests/files/abinit/O.GGA_PBE-JTH-paw.xml | 15484 +++++----- tests/files/cohp/POSCAR.GaAs | 20 +- tests/files/cohp/POSCAR.Li | 18 +- .../environments/CHARGE.lobster.mp_632319.gz | Bin .../environments/ICOBILIST.lobster.mp_470.gz | Bin .../ICOHPLIST.lobster.mp_632319.gz | Bin .../files/cohp/environments/POSCAR.mp_470.gz | Bin .../cohp/environments/POSCAR.mp_632319.gz | Bin tests/files/cohp/lobsterin.3 | 10 +- tests/files/cohp/lobsterout_doscar_lso | 0 tests/files/feff_radial_shell.xyz | 390 +- tests/files/garnet.cif | 318 +- tests/files/gruneisen/eq/POSCAR_InP | 26 +- .../gruneisen_eq_plus_minus_InP.yaml | 24732 ++++++++-------- tests/files/molecules/g305_hb.txt | 418 +- tests/files/space_group_structs/ICSD_170.cif | 306 +- tests/files/srycoo.cif | 166 +- tests/files/surface_tests/icsd_TeI.cif | 166 +- tests/files/surface_tests/icsd_batio3.cif | 240 +- 30 files changed, 22540 insertions(+), 22540 deletions(-) mode change 100644 => 100755 tests/files/cohp/environments/CHARGE.lobster.mp_632319.gz mode change 100644 => 100755 tests/files/cohp/environments/ICOBILIST.lobster.mp_470.gz mode change 100644 => 100755 tests/files/cohp/environments/ICOHPLIST.lobster.mp_632319.gz mode change 100644 => 100755 tests/files/cohp/environments/POSCAR.mp_470.gz mode change 100644 => 100755 tests/files/cohp/environments/POSCAR.mp_632319.gz mode change 100644 => 100755 tests/files/cohp/lobsterout_doscar_lso diff --git a/tests/analysis/pd_entries_test.csv b/tests/analysis/pd_entries_test.csv index a40ce2e4345..60f61854abc 100644 --- a/tests/analysis/pd_entries_test.csv +++ b/tests/analysis/pd_entries_test.csv @@ -1,493 +1,493 @@ -Name,Li,Fe,O,Final energy -Fe2O3,0,4,6,-67.80799684 -LiO,4,0,4,-38.80421304 -Fe3O4,0,12,16,-191.04081357 -Fe,0,1,0,-6.59368055 -Fe2O3,0,4,6,-67.80965238 -LiO,4,0,4,-38.80398906 -Li2O,2,0,1,-14.31361175 -Fe3O4,0,12,16,-191.04194498 -Li,1,0,0,-1.89610932 -Fe,0,1,0,-6.59394176 -LiFeO2,4,4,8,-99.01172705 -LiO,4,0,4,-38.80402304 -Li2O,2,0,1,-14.31361175 -Fe3O4,0,12,16,-191.04208992 -Fe2O3,0,4,6,-67.80969845 -Fe2O3,0,4,6,-67.80748305 -LiO,4,0,4,-38.80440484 -Fe,0,1,0,-6.59394176 -Li,1,0,0,-1.8960206 -Li2O,2,0,1,-14.31327976 -Fe3O4,0,12,16,-191.03101156 -Li,1,0,0,-1.89932649 -Fe,0,1,0,-6.59368805 -Fe3O4,0,6,8,-95.96410845 -Fe3O4,0,6,8,-96.20882219 -Fe3O4,0,6,8,-96.20858444 -Fe2O3,0,4,6,-68.33255394 -Fe2O3,0,4,6,-68.50842159 -FeO,0,2,2,-17.28484518 -FeO,0,2,2,-27.42300248 -Fe3O5,0,12,20,-210.55688093 -FeO3,0,2,6,-40.91911456 -FeO2,0,2,4,-38.10612769 -Li5FeO4,25,5,20,-261.06150249 -Li5Fe4O8,5,4,8,-101.28438107 -Li3Fe2O4,24,16,32,-413.66311219 -Li17Fe2O12,17,2,12,-156.54328249 -Li9FeO6,9,1,6,-80.74394313 -Li5Fe4O8,10,8,16,-202.65260203 -Li19Fe2O12,19,2,12,-163.7702286 -LiFeO2,5,5,10,-123.2556597 -Li9Fe2O8,18,4,16,-201.8106077 -Li15Fe4O16,30,8,32,-374.35875995 -Li5FeO4,20,4,16,-212.90890036 -Li7Fe5O12,14,10,24,-286.91617573 -Li6Fe5O12,12,10,24,-275.16277999 -Li3Fe2O6,6,4,12,-125.97350602 -Li5FeO4,20,4,16,-213.30859802 -Li6Fe3O8,12,6,16,-194.28130578 -Li9Fe2O8,18,4,16,-201.81060257 -Li15Fe4O16,30,8,32,-374.48844727 -Li11Fe4O12,11,4,12,-150.22562441 -LiFeO2,4,4,8,-98.52967502 -Li5Fe3O8,10,6,16,-186.42644819 -Li6Fe5O12,6,5,12,-137.50570186 -Li9Fe4O12,9,4,12,-139.52588358 -Li2FeO3,4,2,6,-68.89471355 -Li3Fe2O6,6,4,12,-125.48175889 -Li6Fe5O12,24,20,48,-539.12945536 -Li2O,2,0,1,-14.31357367 -O,0,0,6,-25.54966885 -Li,1,0,0,-1.91301487 -LiFeO2,2,2,4,-49.3400748 -LiFeO4,2,2,8,-63.73236963 -Li8FeO6,16,2,12,-154.74206792 -Li4Fe9O18,8,18,36,-385.18899041 -Li4Fe9O18,8,18,36,-385.41676902 -Li2FeO2,10,5,10,-141.77563592 -Li8Fe5O10,8,5,10,-132.59199816 -Li2FeO3,8,4,12,-138.44528628 -Li3Fe2O6,18,12,36,-379.56753597 -Li6Fe5O10,6,5,10,-124.01727023 -Li3Fe4O12,6,8,24,-215.38269777 -Li4FeO4,8,2,8,-95.3242437 -LiFeO3,2,2,6,-57.70579941 -LiFe2O4,2,4,8,-87.06502407 -LiFeO2,4,4,8,-97.86010794 -LiFeO2,8,8,16,-191.28252189 -Li3Fe4O8,3,4,8,-92.37424313 -LiFeO3,12,12,36,-331.04153647 -LiFeO2,2,2,4,-48.22426741 -LiFeO2,2,2,4,-49.21761569 -LiFeO3,12,12,36,-345.44994556 -Li9Fe5O12,9,5,12,-150.99608165 -Li11Fe7O12,11,7,12,-164.50230228 -Li4Fe2O5,16,8,20,-254.3886012 -Li2FeO3,8,4,12,-136.85708762 -Li12Fe5O16,12,5,16,-184.73067863 -Li10Fe3O10,20,6,20,-248.39777616 -Li21Fe4O18,42,8,36,-448.98247756 -Li3Fe4O8,3,4,8,-93.16795428 -LiFe2O4,1,2,4,-43.70789165 -LiFe4O8,1,4,8,-81.19372693 -Li8Fe5O10,8,5,10,-133.13599632 -Li6Fe5O10,6,5,10,-123.99328378 -Li4Fe5O10,4,5,10,-114.32243854 -Li2Fe5O10,2,5,10,-102.28715569 -Li3Fe2O6,6,4,12,-126.53313447 -LiFeO3,4,4,12,-114.97488819 -LiFe2O6,2,4,12,-101.62276249 -Li3Fe2O6,6,4,12,-126.5487225 -LiFeO3,2,2,6,-57.24706179 -LiFe2O6,1,2,6,-50.2957865 -Li3Fe4O8,3,4,8,-92.19797751 -LiFe2O4,2,4,8,-86.00234646 -LiFe4O8,1,4,8,-79.63146009 -Li2Fe3O8,4,6,16,-152.14250135 -LiFe3O8,4,12,32,-277.71040088 -Li19Fe8O24,19,8,24,-284.06708279 -Li7Fe4O12,7,4,12,-127.15634474 -Li5Fe4O12,5,4,12,-114.69541015 -Li2Fe3O6,2,3,6,-68.34085161 -LiFe3O6,1,3,6,-62.38914086 -Li5Fe5O12,10,10,24,-263.29908314 -Li3Fe5O12,6,10,24,-239.43779409 -Li2Fe5O12,2,5,12,-113.42527365 -Li3Fe3O8,6,6,16,-165.22315376 -Li2Fe3O8,4,6,16,-151.75872687 -LiFe3O8,2,6,16,-138.87457952 -Li9Fe2O8,18,4,16,-202.41031018 -Li15Fe4O16,15,4,16,-186.96575745 -Li13Fe4O16,13,4,16,-176.36855325 -Li5Fe2O8,10,4,16,-161.03083887 -Li2Fe3O6,4,6,12,-136.63213369 -LiFe3O6,2,6,12,-125.26088134 -Li5Fe5O12,10,10,24,-263.64501062 -Li3Fe5O12,6,10,24,-239.74401363 -Li2Fe5O12,4,10,24,-226.73453162 -Li9Fe2O8,18,4,16,-202.41031025 -Li15Fe4O16,15,4,16,-186.95797036 -Li13Fe4O16,13,4,16,-176.36854419 -Li5Fe2O8,10,4,16,-161.03010356 -LiFe2O6,2,4,12,-101.47163154 -Li2Fe3O6,4,6,12,-136.63142446 -LiFe3O6,2,6,12,-125.25860457 -Li2Fe3O6,4,6,12,-136.38696669 -LiFe3O6,2,6,12,-125.05681831 -Li2Fe3O6,2,3,6,-68.34170444 -LiFe3O6,1,3,6,-62.3900379 -Li15Fe2O12,15,2,12,-149.25288219 -Li7FeO6,7,1,6,-72.28241543 -Li13Fe2O12,13,2,12,-139.43779822 -Li4Fe5O10,4,5,10,-117.58489894 -Li3Fe5O10,3,5,10,-112.42369754 -Li2Fe5O10,2,5,10,-105.96269601 -LiFe5O10,1,5,10,-99.76707105 -Li6Fe7O15,6,7,15,-170.09437862 -Li4Fe7O15,4,7,15,-158.37728024 -Li2Fe7O15,2,7,15,-145.96138189 -Li4Fe7O12,8,14,24,-291.60218379 -Li3Fe7O12,3,7,12,-140.97112734 -LiFe7O12,1,7,12,-128.93358265 -FeO3,0,4,12,-86.96745461 -FeO3,0,8,24,-182.84837321 -FeO3,0,8,24,-178.4688931 -FeO3,0,2,6,-45.20200091 -FeO3,0,4,12,-88.11624711 -FeO3,0,3,9,-64.53425366 -FeO3,0,4,12,-85.59389278 -FeO3,0,2,6,-43.48764478 -FeO3,0,4,12,-86.85840933 -FeO3,0,8,24,-175.7100475 -FeO3,0,4,12,-85.31876816 -FeO3,0,1,3,-21.45715424 -FeO3,0,4,12,-90.0168436 -FeO3,0,4,12,-87.70544869 -FeO3,0,4,12,-86.27233435 -FeO3,0,8,24,-178.35157393 -FeO3,0,1,3,-21.07355223 -FeO3,0,1,3,-22.44895484 -FeO3,0,8,24,-175.3716673 -FeO3,0,4,12,-86.13985861 -FeO3,0,8,24,-182.17000551 -FeO3,0,4,12,-86.48448976 -FeO3,0,8,24,-173.94910864 -FeO3,0,8,24,-172.08798526 -FeO3,0,2,6,-43.59437105 -FeO3,0,2,6,-43.29132411 -LiFe8O12,2,16,24,-280.55894231 -Li5Fe11O16,5,11,16,-205.57763312 -FeO,0,1,1,-13.63607015 -Li11Fe4O14,22,8,28,-313.0857144 -Li2FeO4,4,2,8,-76.01790086 -Li13Fe8O26,13,8,26,-258.52306569 -Li25Fe8O32,25,8,32,-347.0741318 -Li2FeO4,8,4,16,-150.91438362 -Li2FeO4,8,4,16,-150.46130045 -Li2Fe3O10,2,3,10,-84.70863978 -Li6Fe2O9,24,8,36,-360.20913262 -Li17Fe8O28,17,8,28,-289.84375106 -Li6Fe2O9,24,8,36,-360.20915309 -Li13Fe4O16,26,8,32,-354.07207197 -LiFeO2,5,5,10,-123.29052413 -Li8Fe13O30,8,13,30,-306.516934 -Li3Fe5O8,3,5,8,-101.20011472 -LiFe2O4,1,2,4,-41.70551709 -Fe3O8,0,6,16,-123.37442124 -FeO2,0,16,32,-294.10531298 -FeO2,0,2,4,-37.30889869 -FeO2,0,4,8,-73.73379695 -Fe2O5,0,2,5,-37.8926169 -Fe2O3,0,2,3,-33.30378757 -FeO3,0,2,6,-43.02154439 -FeO3,0,4,12,-86.73428671 -Fe5O9,0,10,18,-177.91789266 -Fe2O5,0,8,20,-159.38010046 -Li8Fe2O7,32,8,28,-367.45030708 -Li2Fe2O7,8,8,28,-237.32133533 -Li9Fe2O7,36,8,28,-378.10020363 -Li2Fe2O7,8,8,28,-233.41431445 -Li7Fe3O8,14,6,16,-203.75095045 -LiFeO2,16,16,32,-391.94172514 -LiFeO2,2,2,4,-48.12342697 -Li4FeO4,8,2,8,-96.95093316 -Li2FeO4,4,2,8,-75.90246962 -Li14Fe4O13,28,8,26,-337.55444178 -Li2Fe4O13,4,8,26,-204.68741141 -Li4FeO3,8,2,6,-84.84525399 -Li5FeO4,40,8,32,-423.39261993 -Li2FeO4,16,8,32,-300.09649158 -Li5FeO4,20,4,16,-211.66235477 -Li5FeO4,20,4,16,-212.42754173 -Li2FeO4,8,4,16,-150.84623057 -Li5FeO4,20,4,16,-213.33964801 -Li2FeO4,8,4,16,-150.83744001 -Li6Fe2O5,6,2,5,-69.20218725 -LiFe2O3,1,2,3,-38.04593791 -Li3FeO3,6,2,6,-76.40518534 -Li3FeO3,12,4,12,-155.309124 -Li3FeO3,12,4,12,-155.97554707 -Li3Fe5O9,6,10,18,-214.11015266 -Li4Fe2O5,16,8,20,-252.62847922 -Fe3O4,0,6,8,-87.33212517 -Fe3O4,0,6,8,-95.51658306 -Fe3O4,0,24,32,-382.12102633 -Fe3O4,0,6,8,-95.31527618 -Fe5O8,0,20,32,-345.67939315 -LiFe5O8,4,20,32,-370.53501652 -Fe7O15,0,7,15,-133.64460356 -Fe5O8,0,5,8,-85.83592083 -Fe5O8,0,20,32,-342.66256514 -FeO2,0,2,4,-37.81024268 -Fe5O8,0,20,32,-345.70813479 -FeO2,0,1,2,-18.64990493 -Fe2O3,0,16,24,-269.84133516 -Fe11O16,0,22,32,-360.69516426 -Fe17O32,0,17,32,-307.79270667 -LiFeO2,2,2,4,-49.26656569 -Li8Fe7O15,8,7,15,-181.70347291 -LiFe8O12,2,16,24,-280.3131954 -Li5Fe11O16,10,22,32,-411.0915085 -Li3Fe17O32,3,17,32,-327.48520141 -LiFe5O8,1,5,8,-92.47571637 -Li3Fe5O8,12,20,32,-404.67168026 -LiFe5O8,4,20,32,-370.53689418 -LiFeO2,1,1,2,-24.75387131 -Li35Fe8O32,35,8,32,-403.45816736 -Li15Fe4O16,30,8,32,-375.63414737 -Li13Fe4O16,26,8,32,-354.09451793 -Li13Fe4O16,26,8,32,-354.09472645 -Li21Fe4O16,21,4,16,-217.31411118 -Li9Fe2O8,9,2,8,-101.27012039 -Li7Fe2O8,7,2,8,-91.04318607 -Li11Fe4O16,11,4,16,-166.25987378 -Li2FeO4,4,2,8,-75.32329528 -Fe41O56,0,41,56,-660.55030102 -LiFe5O8,1,5,8,-92.47575059 -Li8Fe7O15,8,7,15,-181.11592259 -Li3Fe5O8,12,20,32,-405.02918286 -Li4Fe17O32,4,17,32,-334.03206699 -Fe9O10,0,9,10,-129.72945479 -Fe8O9,0,8,9,-115.73942681 -Fe7O8,0,7,8,-101.736502 -Fe13O15,0,13,15,-189.90590109 -Fe13O14,0,13,14,-184.06494021 -Fe12O13,0,12,13,-170.14365295 -Fe12O13,0,12,13,-170.14039381 -Fe21O32,0,21,32,-356.65295566 -Fe10O11,0,10,11,-143.08122041 -Fe11O12,0,11,12,-156.99840713 -Fe13O14,0,13,14,-184.0794759 -Fe14O15,0,14,15,-197.98128153 -Fe5O8,0,5,8,-85.9071777 -Li,2,0,0,-3.79564013 -Li,1,0,0,-1.89981755 -Fe,0,1,0,-6.59373455 -Fe,0,1,0,-6.44218495 -Li4Fe3O8,4,3,8,-87.49337634 -Li2Fe3O10,2,3,10,-84.31975728 -Fe3O8,0,3,8,-62.40117312 -FeO2,0,4,8,-74.80243286 -Li2FeO4,8,4,16,-150.97145974 -Li2FeO4,2,1,4,-37.14435545 -FeO,0,8,8,-104.18066094 -FeO,0,1,1,-13.1345519 -Fe2O3,0,16,24,-270.33706559 -Fe2O3,0,12,18,-203.41917411 -Fe2O3,0,12,18,-203.43339593 -Fe3O4,0,12,16,-191.01830074 -Fe3O4,0,12,16,-189.35819666 -FeO,0,1,1,-13.0228884 -Fe2O3,0,4,6,-67.80855489 -Fe3O4,0,6,8,-95.27154766 -Fe3O4,0,6,8,-95.51740547 -Fe3O4,0,6,8,-95.26590748 -Fe2O3,0,12,18,-203.43755948 -Fe3O4,0,6,8,-87.33158783 -Fe3O4,0,6,8,-94.68766472 -Fe3O8,0,6,16,-125.19398224 -Fe5O12,0,5,12,-99.41046868 -Fe2O5,0,8,20,-158.27729415 -FeO2,0,5,10,-93.04771783 -FeO2,0,2,4,-36.98162483 -Fe5O12,0,5,12,-99.4443105 -Fe5O12,0,5,12,-100.40977987 -Fe7O12,0,7,12,-123.3743473 -FeO3,0,4,12,-87.25554087 -Fe3O8,0,3,8,-62.3987449 -Fe5O12,0,5,12,-99.89223099 -FeO2,0,6,12,-111.95541158 -Fe5O12,0,20,48,-399.75353726 -FeO2,0,8,16,-150.51431433 -FeO2,0,2,4,-37.48914049 -FeO2,0,2,4,-35.65999741 -FeO2,0,16,32,-298.40304156 -Fe19O48,0,19,48,-385.55419144 -FeO2,0,8,16,-148.26225722 -FeO2,0,4,8,-74.38095555 -FeO2,0,16,32,-298.929223 -Fe3O4,0,6,8,-94.46326304 -Fe3O4,0,6,8,-95.27020973 -Fe3O4,0,24,32,-382.06349802 -Fe3O4,0,12,16,-191.32307117 -Fe3O4,0,24,32,-382.14659355 -Fe5O14,0,5,14,-110.34918196 -Fe3O8,0,3,8,-64.94427248 -Fe13O30,0,13,30,-256.58544199 -Fe5O8,0,5,8,-85.20573587 -Fe19O48,0,19,48,-385.92178361 -Li6Fe5O14,6,5,14,-141.16717594 -Li5Fe7O12,5,7,12,-150.54680839 -Li5Fe5O12,5,5,12,-130.94329829 -Li2Fe2O5,8,8,20,-210.54758449 -Li7Fe5O12,7,5,12,-143.09159123 -Li3Fe3O8,3,3,8,-81.59632296 -LiFeO3,4,4,12,-114.70416597 -Li3Fe3O8,6,6,16,-164.37195438 -Li7Fe3O10,7,3,10,-111.65206709 -Li7Fe5O16,7,5,16,-158.01657904 -Li7Fe5O12,7,5,12,-143.45040531 -Li8Fe2O9,32,8,36,-410.4371684 -Li2Fe3O8,2,3,8,-75.53152336 -Li3Fe5O12,3,5,12,-119.71765032 -Li6Fe2O9,24,8,36,-358.571119 -Li2Fe3O6,4,6,12,-136.06758768 -LiFe2O4,8,16,32,-350.10562105 -LiFe2O4,2,4,8,-87.4280394 -Li9Fe19O48,9,19,48,-443.45143722 -LiFe2O4,1,2,4,-43.22899581 -LiFe2O4,8,16,32,-352.26817614 -LiFe2O4,4,8,16,-175.91346604 -LiFe2O4,4,8,16,-174.69034032 -LiFe3O4,2,6,8,-103.86104184 -Li2Fe5O12,8,20,48,-449.3299055 -Li9Fe19O48,9,19,48,-444.19797971 -Fe,0,1,0,-6.5961471 -Fe,0,2,0,-13.00419661 -O,0,0,2,-8.49677514 -O,0,0,2,-5.92412002 -O,0,0,2,-8.49740766 -O,0,0,24,-92.27469257 -O,0,0,6,-25.50799786 -O,0,0,6,-25.35088293 -O,0,0,2,-6.18726069 -O,0,0,8,-15.80983609 -LiO,4,0,4,-38.80299694 -Li2O,2,0,1,-14.3131452 -LiO,4,0,4,-37.69492287 -FeO,0,8,8,-104.23810579 -Fe2O3,0,8,12,-134.70997063 -FeO,0,1,1,-13.03278077 -Fe2O3,0,16,24,-270.38765403 -Fe2O3,0,12,18,-203.42509468 -Fe2O3,0,12,18,-203.43057928 -Fe3O4,0,12,16,-191.38443808 -Fe3O,0,3,1,-20.32214875 -Fe3O4,0,12,16,-189.39704161 -FeO,0,1,1,-13.03199027 -Fe2O3,0,4,6,-67.80989847 -Fe3O4,0,6,8,-95.28055724 -Fe3O4,0,6,8,-95.53264246 -Fe3O,0,24,8,-170.98794422 -Fe3O4,0,6,8,-95.27982833 -Fe2O3,0,12,18,-203.43045817 -Fe3O4,0,6,8,-87.36521846 -Fe3O4,0,6,8,-94.69708316 -LiFeO2,1,1,2,-24.75484274 -Li5FeO4,40,8,32,-430.35031095 -LiFe5O8,4,20,32,-370.53882612 -Li2FeO4,16,8,32,-297.98390874 -LiFeO2,2,2,4,-49.32280986 -FeO2,0,1,2,-18.64978188 -FeO2,0,2,4,-38.05121517 -Fe5O8,0,20,32,-345.70596036 -FeO,0,8,8,-104.21941915 -FeO,0,1,1,-13.02807362 -LiO,4,0,4,-38.80158731 -Fe2O3,0,4,6,-67.8092981 -Fe2O3,0,64,96,-1080.82678586 -LiO,4,0,4,-37.69297479 -Fe2O3,0,12,18,-192.08684268 -Fe2O3,0,16,24,-270.33706582 -Li2O,2,0,1,-14.31351936 -LiFe5O8,4,20,32,-370.5417077 -LiFeO2,2,2,4,-49.32997504 -LiFeO2,1,1,2,-24.75274611 -Li5FeO4,40,8,32,-430.36640662 -LiFe5O8,1,5,8,-92.79900746 -LiFe23O32,1,23,32,-379.14707021 -LiFe5O8,1,5,8,-92.47641785 -Fe5O8,0,5,8,-85.83684494 -Li,1,0,0,-1.89880314 -Li,1,0,0,-1.90049307 -Li,2,0,0,-3.79522703 -LiFeO2,2,2,4,-48.22538884 -Li2FeO3,8,4,12,-138.45970542 -LiFeO2,1,1,2,-24.75847057 -LiFeO2,4,4,8,-98.53144028 -Li9Fe23O32,9,23,32,-413.20390003 -LiFe3O4,2,6,8,-103.79093082 -Li4Fe5O12,4,5,12,-123.21372854 -Li2FeO2,4,2,4,-56.07230251 -Fe23O32,0,23,32,-369.0332223 -Fe23O32,0,23,32,-373.8621316 -Fe3O4,0,6,8,-94.46022723 -Li4Fe3O8,8,6,16,-175.62938811 -Li2FeO3,8,4,12,-132.18784486 -Li2FeO3,4,2,6,-68.87638344 -LiFeO2,2,2,4,-49.2188996 -Li2FeO2,2,1,2,-28.35622528 -Li8FeO6,8,1,6,-77.22563534 -LiFeO3,4,4,12,-112.62820984 -Li3FeO3,12,4,12,-155.7157923 -Li6FeO6,6,1,6,-67.24782111 -Li2Fe5O16,2,5,16,-124.878193 -Li4Fe5O12,4,5,12,-122.83749563 -LiFeO2,4,4,8,-99.01147719 -Li6FeO4,12,2,8,-113.54644503 -LiFeO2,4,4,8,-97.79872298 -FeO3,0,4,12,-91.47959726 -FeO3,0,4,12,-80.62139524 -Fe5O12,0,5,12,-98.17084894 -Fe3O8,0,6,16,-125.16719165 -FeO2,0,1,2,-18.74515744 -FeO2,0,2,4,-37.2963517 -FeO3,0,4,12,-87.04743898 -Fe5O12,0,5,12,-98.17462408 -FeO2,0,2,4,-35.6574266 -FeO3,0,4,12,-86.19866284 -FeO2,0,4,8,-74.09857865 -FeO2,0,4,8,-73.48164613 -FeO2,0,1,2,-17.89021431 -FeO2,0,2,4,-37.35643314 -FeO3,0,2,6,-46.35144344 -Li2FeO4,2,1,4,-37.40481887 -Li3FeO4,3,1,4,-43.80378589 -Li3FeO4,3,1,4,-43.68002564 -Li3FeO4,12,4,16,-176.85247076 -Fe3O5,0,12,20,-210.56674565 -FeO3,0,4,12,-86.96640859 -Fe17O32,0,17,32,-307.76944964 -FeO2,0,2,4,-37.96443132 -Fe11O16,0,11,16,-180.68170068 -Fe2O3,0,16,24,-269.64862996 -FeO2,0,4,8,-73.58116589 -FeO2,0,1,2,-18.69870095 -FeO3,0,2,6,-40.88179545 -Fe2O3,0,16,24,-263.93777184 -Fe11O16,0,11,16,-172.29553601 -Fe5O8,0,20,32,-342.01134743 -FeO2,0,4,8,-73.55924477 -Fe5O9,0,10,18,-177.93228789 -FeO2,0,2,4,-37.50889261 -Fe2O3,0,2,3,-33.31106252 -FeO3,0,2,6,-40.91189051 -Fe5O8,0,5,8,-85.84566118 -FeO2,0,1,2,-18.12078906 -Fe3O8,0,6,16,-123.37094762 -Fe2O5,0,8,20,-159.4991627 -FeO2,0,4,8,-73.60724315 -Fe5O8,0,20,32,-345.69007172 -FeO3,0,2,6,-42.85924725 +Name,Li,Fe,O,Final energy +Fe2O3,0,4,6,-67.80799684 +LiO,4,0,4,-38.80421304 +Fe3O4,0,12,16,-191.04081357 +Fe,0,1,0,-6.59368055 +Fe2O3,0,4,6,-67.80965238 +LiO,4,0,4,-38.80398906 +Li2O,2,0,1,-14.31361175 +Fe3O4,0,12,16,-191.04194498 +Li,1,0,0,-1.89610932 +Fe,0,1,0,-6.59394176 +LiFeO2,4,4,8,-99.01172705 +LiO,4,0,4,-38.80402304 +Li2O,2,0,1,-14.31361175 +Fe3O4,0,12,16,-191.04208992 +Fe2O3,0,4,6,-67.80969845 +Fe2O3,0,4,6,-67.80748305 +LiO,4,0,4,-38.80440484 +Fe,0,1,0,-6.59394176 +Li,1,0,0,-1.8960206 +Li2O,2,0,1,-14.31327976 +Fe3O4,0,12,16,-191.03101156 +Li,1,0,0,-1.89932649 +Fe,0,1,0,-6.59368805 +Fe3O4,0,6,8,-95.96410845 +Fe3O4,0,6,8,-96.20882219 +Fe3O4,0,6,8,-96.20858444 +Fe2O3,0,4,6,-68.33255394 +Fe2O3,0,4,6,-68.50842159 +FeO,0,2,2,-17.28484518 +FeO,0,2,2,-27.42300248 +Fe3O5,0,12,20,-210.55688093 +FeO3,0,2,6,-40.91911456 +FeO2,0,2,4,-38.10612769 +Li5FeO4,25,5,20,-261.06150249 +Li5Fe4O8,5,4,8,-101.28438107 +Li3Fe2O4,24,16,32,-413.66311219 +Li17Fe2O12,17,2,12,-156.54328249 +Li9FeO6,9,1,6,-80.74394313 +Li5Fe4O8,10,8,16,-202.65260203 +Li19Fe2O12,19,2,12,-163.7702286 +LiFeO2,5,5,10,-123.2556597 +Li9Fe2O8,18,4,16,-201.8106077 +Li15Fe4O16,30,8,32,-374.35875995 +Li5FeO4,20,4,16,-212.90890036 +Li7Fe5O12,14,10,24,-286.91617573 +Li6Fe5O12,12,10,24,-275.16277999 +Li3Fe2O6,6,4,12,-125.97350602 +Li5FeO4,20,4,16,-213.30859802 +Li6Fe3O8,12,6,16,-194.28130578 +Li9Fe2O8,18,4,16,-201.81060257 +Li15Fe4O16,30,8,32,-374.48844727 +Li11Fe4O12,11,4,12,-150.22562441 +LiFeO2,4,4,8,-98.52967502 +Li5Fe3O8,10,6,16,-186.42644819 +Li6Fe5O12,6,5,12,-137.50570186 +Li9Fe4O12,9,4,12,-139.52588358 +Li2FeO3,4,2,6,-68.89471355 +Li3Fe2O6,6,4,12,-125.48175889 +Li6Fe5O12,24,20,48,-539.12945536 +Li2O,2,0,1,-14.31357367 +O,0,0,6,-25.54966885 +Li,1,0,0,-1.91301487 +LiFeO2,2,2,4,-49.3400748 +LiFeO4,2,2,8,-63.73236963 +Li8FeO6,16,2,12,-154.74206792 +Li4Fe9O18,8,18,36,-385.18899041 +Li4Fe9O18,8,18,36,-385.41676902 +Li2FeO2,10,5,10,-141.77563592 +Li8Fe5O10,8,5,10,-132.59199816 +Li2FeO3,8,4,12,-138.44528628 +Li3Fe2O6,18,12,36,-379.56753597 +Li6Fe5O10,6,5,10,-124.01727023 +Li3Fe4O12,6,8,24,-215.38269777 +Li4FeO4,8,2,8,-95.3242437 +LiFeO3,2,2,6,-57.70579941 +LiFe2O4,2,4,8,-87.06502407 +LiFeO2,4,4,8,-97.86010794 +LiFeO2,8,8,16,-191.28252189 +Li3Fe4O8,3,4,8,-92.37424313 +LiFeO3,12,12,36,-331.04153647 +LiFeO2,2,2,4,-48.22426741 +LiFeO2,2,2,4,-49.21761569 +LiFeO3,12,12,36,-345.44994556 +Li9Fe5O12,9,5,12,-150.99608165 +Li11Fe7O12,11,7,12,-164.50230228 +Li4Fe2O5,16,8,20,-254.3886012 +Li2FeO3,8,4,12,-136.85708762 +Li12Fe5O16,12,5,16,-184.73067863 +Li10Fe3O10,20,6,20,-248.39777616 +Li21Fe4O18,42,8,36,-448.98247756 +Li3Fe4O8,3,4,8,-93.16795428 +LiFe2O4,1,2,4,-43.70789165 +LiFe4O8,1,4,8,-81.19372693 +Li8Fe5O10,8,5,10,-133.13599632 +Li6Fe5O10,6,5,10,-123.99328378 +Li4Fe5O10,4,5,10,-114.32243854 +Li2Fe5O10,2,5,10,-102.28715569 +Li3Fe2O6,6,4,12,-126.53313447 +LiFeO3,4,4,12,-114.97488819 +LiFe2O6,2,4,12,-101.62276249 +Li3Fe2O6,6,4,12,-126.5487225 +LiFeO3,2,2,6,-57.24706179 +LiFe2O6,1,2,6,-50.2957865 +Li3Fe4O8,3,4,8,-92.19797751 +LiFe2O4,2,4,8,-86.00234646 +LiFe4O8,1,4,8,-79.63146009 +Li2Fe3O8,4,6,16,-152.14250135 +LiFe3O8,4,12,32,-277.71040088 +Li19Fe8O24,19,8,24,-284.06708279 +Li7Fe4O12,7,4,12,-127.15634474 +Li5Fe4O12,5,4,12,-114.69541015 +Li2Fe3O6,2,3,6,-68.34085161 +LiFe3O6,1,3,6,-62.38914086 +Li5Fe5O12,10,10,24,-263.29908314 +Li3Fe5O12,6,10,24,-239.43779409 +Li2Fe5O12,2,5,12,-113.42527365 +Li3Fe3O8,6,6,16,-165.22315376 +Li2Fe3O8,4,6,16,-151.75872687 +LiFe3O8,2,6,16,-138.87457952 +Li9Fe2O8,18,4,16,-202.41031018 +Li15Fe4O16,15,4,16,-186.96575745 +Li13Fe4O16,13,4,16,-176.36855325 +Li5Fe2O8,10,4,16,-161.03083887 +Li2Fe3O6,4,6,12,-136.63213369 +LiFe3O6,2,6,12,-125.26088134 +Li5Fe5O12,10,10,24,-263.64501062 +Li3Fe5O12,6,10,24,-239.74401363 +Li2Fe5O12,4,10,24,-226.73453162 +Li9Fe2O8,18,4,16,-202.41031025 +Li15Fe4O16,15,4,16,-186.95797036 +Li13Fe4O16,13,4,16,-176.36854419 +Li5Fe2O8,10,4,16,-161.03010356 +LiFe2O6,2,4,12,-101.47163154 +Li2Fe3O6,4,6,12,-136.63142446 +LiFe3O6,2,6,12,-125.25860457 +Li2Fe3O6,4,6,12,-136.38696669 +LiFe3O6,2,6,12,-125.05681831 +Li2Fe3O6,2,3,6,-68.34170444 +LiFe3O6,1,3,6,-62.3900379 +Li15Fe2O12,15,2,12,-149.25288219 +Li7FeO6,7,1,6,-72.28241543 +Li13Fe2O12,13,2,12,-139.43779822 +Li4Fe5O10,4,5,10,-117.58489894 +Li3Fe5O10,3,5,10,-112.42369754 +Li2Fe5O10,2,5,10,-105.96269601 +LiFe5O10,1,5,10,-99.76707105 +Li6Fe7O15,6,7,15,-170.09437862 +Li4Fe7O15,4,7,15,-158.37728024 +Li2Fe7O15,2,7,15,-145.96138189 +Li4Fe7O12,8,14,24,-291.60218379 +Li3Fe7O12,3,7,12,-140.97112734 +LiFe7O12,1,7,12,-128.93358265 +FeO3,0,4,12,-86.96745461 +FeO3,0,8,24,-182.84837321 +FeO3,0,8,24,-178.4688931 +FeO3,0,2,6,-45.20200091 +FeO3,0,4,12,-88.11624711 +FeO3,0,3,9,-64.53425366 +FeO3,0,4,12,-85.59389278 +FeO3,0,2,6,-43.48764478 +FeO3,0,4,12,-86.85840933 +FeO3,0,8,24,-175.7100475 +FeO3,0,4,12,-85.31876816 +FeO3,0,1,3,-21.45715424 +FeO3,0,4,12,-90.0168436 +FeO3,0,4,12,-87.70544869 +FeO3,0,4,12,-86.27233435 +FeO3,0,8,24,-178.35157393 +FeO3,0,1,3,-21.07355223 +FeO3,0,1,3,-22.44895484 +FeO3,0,8,24,-175.3716673 +FeO3,0,4,12,-86.13985861 +FeO3,0,8,24,-182.17000551 +FeO3,0,4,12,-86.48448976 +FeO3,0,8,24,-173.94910864 +FeO3,0,8,24,-172.08798526 +FeO3,0,2,6,-43.59437105 +FeO3,0,2,6,-43.29132411 +LiFe8O12,2,16,24,-280.55894231 +Li5Fe11O16,5,11,16,-205.57763312 +FeO,0,1,1,-13.63607015 +Li11Fe4O14,22,8,28,-313.0857144 +Li2FeO4,4,2,8,-76.01790086 +Li13Fe8O26,13,8,26,-258.52306569 +Li25Fe8O32,25,8,32,-347.0741318 +Li2FeO4,8,4,16,-150.91438362 +Li2FeO4,8,4,16,-150.46130045 +Li2Fe3O10,2,3,10,-84.70863978 +Li6Fe2O9,24,8,36,-360.20913262 +Li17Fe8O28,17,8,28,-289.84375106 +Li6Fe2O9,24,8,36,-360.20915309 +Li13Fe4O16,26,8,32,-354.07207197 +LiFeO2,5,5,10,-123.29052413 +Li8Fe13O30,8,13,30,-306.516934 +Li3Fe5O8,3,5,8,-101.20011472 +LiFe2O4,1,2,4,-41.70551709 +Fe3O8,0,6,16,-123.37442124 +FeO2,0,16,32,-294.10531298 +FeO2,0,2,4,-37.30889869 +FeO2,0,4,8,-73.73379695 +Fe2O5,0,2,5,-37.8926169 +Fe2O3,0,2,3,-33.30378757 +FeO3,0,2,6,-43.02154439 +FeO3,0,4,12,-86.73428671 +Fe5O9,0,10,18,-177.91789266 +Fe2O5,0,8,20,-159.38010046 +Li8Fe2O7,32,8,28,-367.45030708 +Li2Fe2O7,8,8,28,-237.32133533 +Li9Fe2O7,36,8,28,-378.10020363 +Li2Fe2O7,8,8,28,-233.41431445 +Li7Fe3O8,14,6,16,-203.75095045 +LiFeO2,16,16,32,-391.94172514 +LiFeO2,2,2,4,-48.12342697 +Li4FeO4,8,2,8,-96.95093316 +Li2FeO4,4,2,8,-75.90246962 +Li14Fe4O13,28,8,26,-337.55444178 +Li2Fe4O13,4,8,26,-204.68741141 +Li4FeO3,8,2,6,-84.84525399 +Li5FeO4,40,8,32,-423.39261993 +Li2FeO4,16,8,32,-300.09649158 +Li5FeO4,20,4,16,-211.66235477 +Li5FeO4,20,4,16,-212.42754173 +Li2FeO4,8,4,16,-150.84623057 +Li5FeO4,20,4,16,-213.33964801 +Li2FeO4,8,4,16,-150.83744001 +Li6Fe2O5,6,2,5,-69.20218725 +LiFe2O3,1,2,3,-38.04593791 +Li3FeO3,6,2,6,-76.40518534 +Li3FeO3,12,4,12,-155.309124 +Li3FeO3,12,4,12,-155.97554707 +Li3Fe5O9,6,10,18,-214.11015266 +Li4Fe2O5,16,8,20,-252.62847922 +Fe3O4,0,6,8,-87.33212517 +Fe3O4,0,6,8,-95.51658306 +Fe3O4,0,24,32,-382.12102633 +Fe3O4,0,6,8,-95.31527618 +Fe5O8,0,20,32,-345.67939315 +LiFe5O8,4,20,32,-370.53501652 +Fe7O15,0,7,15,-133.64460356 +Fe5O8,0,5,8,-85.83592083 +Fe5O8,0,20,32,-342.66256514 +FeO2,0,2,4,-37.81024268 +Fe5O8,0,20,32,-345.70813479 +FeO2,0,1,2,-18.64990493 +Fe2O3,0,16,24,-269.84133516 +Fe11O16,0,22,32,-360.69516426 +Fe17O32,0,17,32,-307.79270667 +LiFeO2,2,2,4,-49.26656569 +Li8Fe7O15,8,7,15,-181.70347291 +LiFe8O12,2,16,24,-280.3131954 +Li5Fe11O16,10,22,32,-411.0915085 +Li3Fe17O32,3,17,32,-327.48520141 +LiFe5O8,1,5,8,-92.47571637 +Li3Fe5O8,12,20,32,-404.67168026 +LiFe5O8,4,20,32,-370.53689418 +LiFeO2,1,1,2,-24.75387131 +Li35Fe8O32,35,8,32,-403.45816736 +Li15Fe4O16,30,8,32,-375.63414737 +Li13Fe4O16,26,8,32,-354.09451793 +Li13Fe4O16,26,8,32,-354.09472645 +Li21Fe4O16,21,4,16,-217.31411118 +Li9Fe2O8,9,2,8,-101.27012039 +Li7Fe2O8,7,2,8,-91.04318607 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+Fe2O3,0,16,24,-263.93777184 +Fe11O16,0,11,16,-172.29553601 +Fe5O8,0,20,32,-342.01134743 +FeO2,0,4,8,-73.55924477 +Fe5O9,0,10,18,-177.93228789 +FeO2,0,2,4,-37.50889261 +Fe2O3,0,2,3,-33.31106252 +FeO3,0,2,6,-40.91189051 +Fe5O8,0,5,8,-85.84566118 +FeO2,0,1,2,-18.12078906 +Fe3O8,0,6,16,-123.37094762 +Fe2O5,0,8,20,-159.4991627 +FeO2,0,4,8,-73.60724315 +Fe5O8,0,20,32,-345.69007172 +FeO3,0,2,6,-42.85924725 diff --git a/tests/analysis/reaction_entries_test.csv b/tests/analysis/reaction_entries_test.csv index 2e93ab4b084..c69e829af5a 100644 --- a/tests/analysis/reaction_entries_test.csv +++ b/tests/analysis/reaction_entries_test.csv @@ -1,382 +1,382 @@ -Name,V,P,H,C,O,Energy -VPO5,4.0,4.0,0,0,20.0,-227.05293398999999 -H4(CO)3,0,0,4.0,3.0,3.0,-62.518674364136565 -H2,0,0,1.0,0,0,-3.23973666138 -H2,0,0,4.0,0,0,-12.95894664552 -H2,0,0,2.0,0,0,-6.47947332276 -H2,0,0,2.0,0,0,-6.479473322759999 -H2,0,0,2.0,0,0,-6.47947332276 -H2,0,0,2.0,0,0,-6.47947332276 -H2,0,0,1.0,0,0,-3.2397366613800003 -H2,0,0,1.0,0,0,-3.2397366613799994 -H2,0,0,2.0,0,0,-6.47947332276 -H2,0,0,2.0,0,0,-6.479473322759999 -H2,0,0,4.0,0,0,-12.95894664552 -P,0,84.0,0,0,0,-454.03524028 -P,0,4.0,0,0,0,-21.50060714 -P,0,2.0,0,0,0,-10.63261279 -P,0,4.0,0,0,0,-21.46199946 -P,0,1.0,0,0,0,-1.89519329 -P,0,24.0,0,0,0,-126.48197213 -P,0,8.0,0,0,0,-42.16015246 -P,0,4.0,0,0,0,-21.05553295 -P,0,2.0,0,0,0,-10.65260486 -P,0,2.0,0,0,0,-10.5937604 -V,1.0,0,0,0,0,-8.83440919 -V,1.0,0,0,0,0,-9.07775164 -O2,0,0,0,0,6.0,-23.58680149 -O2,0,0,0,0,2.0,-9.6463452 -O2,0,0,0,0,2.0,-9.82350231 -O2,0,0,0,0,8.0,-39.48422335 -O2,0,0,0,0,2.0,-9.84432374 -O2,0,0,0,0,8.0,-39.42116819 -O2,0,0,0,0,24.0,-108.49692225 -O2,0,0,0,0,2.0,-9.86021997 -C,0,0,0,2.0,0,-18.23028394 -C,0,0,0,4.0,0,-36.25997986 -C,0,0,0,120.0,0,-1043.58337059 -C,0,0,0,4.0,0,-35.15284593 -C,0,0,0,16.0,0,-147.6075773 -C,0,0,0,8.0,0,-72.64132214 -C,0,0,0,140.0,0,-1242.76340292 -C,0,0,0,2.0,0,-18.44360798 -C,0,0,0,1.0,0,-6.46863693 -C,0,0,0,14.0,0,-126.71494757 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+VH4(CO3)2,4.0,0,16.0,8.0,24.0,-359.70815398 +VH7(CO2)4,2.0,0,14.0,8.0,16.0,-269.65343099 +VH10(CO5)2,4.0,0,40.0,8.0,40.0,-578.9971813100001 +VPHO5,4.0,4.0,4.0,0,20.0,-246.59361687 +VPH2O5,4.0,4.0,8.0,0,20.0,-265.14402986 +H2O,0,0,2.0,0,1.0,-14.385701445711593 +CO2,0,0,0,1.0,2.0,-23.17507675470488 +CO,0,0,0,1.0,1.0,-15.306564208485192 diff --git a/tests/files/Cu7Te5.cif b/tests/files/Cu7Te5.cif index 17462332afb..61bde2d4b61 100644 --- a/tests/files/Cu7Te5.cif +++ b/tests/files/Cu7Te5.cif @@ -1,140 +1,140 @@ -############################################################################## -# # -# Cu-Te # Cu1.4Te ht1 # 2040845 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2017/18 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 # -# All rights reserved. Version 2017.08 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_2040845 -_audit_creation_date 2018-09-07 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 2040845 - -# Entry summary - -_chemical_formula_structural 'Cu~1.4~ Te' -_chemical_formula_sum 'Cu1.40 Te' -_chemical_name_mineral rickardite -_chemical_compound_source synthetic -_chemical_name_structure_type Cu~2~Sb,tP6,129 -_chemical_formula_weight 216.6 - -# Bibliographic data - -_publ_section_title -'Crystal structure of rickardite, Cu~4-x~Te~2~' -_journal_coden_ASTM AMMIAY -_journal_name_full 'Am. Mineral.' -_journal_year 1949 -_journal_volume 34 -_journal_page_first 441 -_journal_page_last 451 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Forman S.A.' -; -Toronto University -Toronto -Canada -; -'Peacock M.A.' -; -Toronto University -Toronto -Canada -; - -# Standardized crystallographic data - -_cell_length_a 3.98 -_cell_length_b 3.98 -_cell_length_c 6.12 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 96.94 -_cell_formula_units_Z 2 -_space_group_IT_number 129 -_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, z' - 7 '1/2-y, x, z' - 8 '-y, -x, -z' - 9 '-y, 1/2+x, -z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, -z' - 14 '1/2+y, 1/2+x, -z' - 15 'y, 1/2-x, z' - 16 'y, x, z' -loop_ - _atom_type_symbol - Cu - Te -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Cu2 Cu 2 c 0.25 0.25 0.27 0.4 - Te Te 2 c 0.25 0.25 0.715 1 - Cu1 Cu 2 a 0.75 0.25 0 1 - - -_exptl_crystal_colour 'purple red' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.42 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5405 -_pd_proc_wavelength 1.5405 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka1' -_diffrn_radiation_wavelength 1.5405 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 2040845 - +############################################################################## +# # +# Cu-Te # Cu1.4Te ht1 # 2040845 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2017/18 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 # +# All rights reserved. Version 2017.08 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_2040845 +_audit_creation_date 2018-09-07 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 2040845 + +# Entry summary + +_chemical_formula_structural 'Cu~1.4~ Te' +_chemical_formula_sum 'Cu1.40 Te' +_chemical_name_mineral rickardite +_chemical_compound_source synthetic +_chemical_name_structure_type Cu~2~Sb,tP6,129 +_chemical_formula_weight 216.6 + +# Bibliographic data + +_publ_section_title +'Crystal structure of rickardite, Cu~4-x~Te~2~' +_journal_coden_ASTM AMMIAY +_journal_name_full 'Am. Mineral.' +_journal_year 1949 +_journal_volume 34 +_journal_page_first 441 +_journal_page_last 451 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Forman S.A.' +; +Toronto University +Toronto +Canada +; +'Peacock M.A.' +; +Toronto University +Toronto +Canada +; + +# Standardized crystallographic data + +_cell_length_a 3.98 +_cell_length_b 3.98 +_cell_length_c 6.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 96.94 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' +loop_ + _atom_type_symbol + Cu + Te +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Cu2 Cu 2 c 0.25 0.25 0.27 0.4 + Te Te 2 c 0.25 0.25 0.715 1 + Cu1 Cu 2 a 0.75 0.25 0 1 + + +_exptl_crystal_colour 'purple red' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.42 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5405 +_pd_proc_wavelength 1.5405 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_radiation_wavelength 1.5405 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 2040845 + diff --git a/tests/files/Fe.cif b/tests/files/Fe.cif index a2f2437650f..00a0cdfbc04 100644 --- a/tests/files/Fe.cif +++ b/tests/files/Fe.cif @@ -1,153 +1,153 @@ -data_53802-ICSD -#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of -#Commerce on behalf of the United States. All rights reserved. -_database_code_ICSD 53802 -_audit_creation_date 2003/04/01 -_audit_update_record 2006/04/01 -_chemical_name_systematic 'Iron - Alpha' -_chemical_formula_structural Fe -_chemical_formula_sum Fe1 -_chemical_name_mineral Iron -_publ_section_title 'Crystal structure of alpha-iron' -loop_ -_citation_id -_citation_journal_abbrev -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Physical Review (1,1893-132,1963/141,1966-188,1969)' - 1917 10 661 696 PHRVAO -2 'Zeitschrift fuer Physikalische Chemie (Leipzig)' 1921 98 181 210 ZPCLAH -3 'Physical Review (1,1893-132,1963/141,1966-188,1969)' 1925 26 60 60 PHRVAO -4 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5 -_publ_author_name 'Hull, A.W.' -_cell_length_a 2.866 -_cell_length_b 2.866 -_cell_length_c 2.866 -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 90. -_cell_volume 23.54 -_cell_formula_units_Z 2 -_symmetry_space_group_name_H-M 'I m -3 m' -_symmetry_Int_Tables_number 229 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz - 1 'z, y, -x' - 2 'y, x, -z' - 3 'x, z, -y' - 4 'z, x, -y' - 5 'y, z, -x' - 6 'x, y, -z' - 7 'z, -y, x' - 8 'y, -x, z' - 9 'x, -z, y' - 10 'z, -x, y' - 11 'y, -z, x' - 12 'x, -y, z' - 13 '-z, y, x' - 14 '-y, x, z' - 15 '-x, z, y' - 16 '-z, x, y' - 17 '-y, z, x' - 18 '-x, y, z' - 19 '-z, -y, -x' - 20 '-y, -x, -z' - 21 '-x, -z, -y' - 22 '-z, -x, -y' - 23 '-y, -z, -x' - 24 '-x, -y, -z' - 25 '-z, -y, x' - 26 '-y, -x, z' - 27 '-x, -z, y' - 28 '-z, -x, y' - 29 '-y, -z, x' - 30 '-x, -y, z' - 31 '-z, y, -x' - 32 '-y, x, -z' - 33 '-x, z, -y' - 34 '-z, x, -y' - 35 '-y, z, -x' - 36 '-x, y, -z' - 37 'z, -y, -x' - 38 'y, -x, -z' - 39 'x, -z, -y' - 40 'z, -x, -y' - 41 'y, -z, -x' - 42 'x, -y, -z' - 43 'z, y, x' - 44 'y, x, z' - 45 'x, z, y' - 46 'z, x, y' - 47 'y, z, x' - 48 'x, y, z' - 49 'z+.5, y+.5, -x+.5' - 50 'y+.5, x+.5, -z+.5' - 51 'x+.5, z+.5, -y+.5' - 52 'z+.5, x+.5, -y+.5' - 53 'y+.5, z+.5, -x+.5' - 54 'x+.5, y+.5, -z+.5' - 55 'z+.5, -y+.5, x+.5' - 56 'y+.5, -x+.5, z+.5' - 57 'x+.5, -z+.5, y+.5' - 58 'z+.5, -x+.5, y+.5' - 59 'y+.5, -z+.5, x+.5' - 60 'x+.5, -y+.5, z+.5' - 61 '-z+.5, y+.5, x+.5' - 62 '-y+.5, x+.5, z+.5' - 63 '-x+.5, z+.5, y+.5' - 64 '-z+.5, x+.5, y+.5' - 65 '-y+.5, z+.5, x+.5' - 66 '-x+.5, y+.5, z+.5' - 67 '-z+.5, -y+.5, -x+.5' - 68 '-y+.5, -x+.5, -z+.5' - 69 '-x+.5, -z+.5, -y+.5' - 70 '-z+.5, -x+.5, -y+.5' - 71 '-y+.5, -z+.5, -x+.5' - 72 '-x+.5, -y+.5, -z+.5' - 73 '-z+.5, -y+.5, x+.5' - 74 '-y+.5, -x+.5, z+.5' - 75 '-x+.5, -z+.5, y+.5' - 76 '-z+.5, -x+.5, y+.5' - 77 '-y+.5, -z+.5, x+.5' - 78 '-x+.5, -y+.5, z+.5' - 79 '-z+.5, y+.5, -x+.5' - 80 '-y+.5, x+.5, -z+.5' - 81 '-x+.5, z+.5, -y+.5' - 82 '-z+.5, x+.5, -y+.5' - 83 '-y+.5, z+.5, -x+.5' - 84 '-x+.5, y+.5, -z+.5' - 85 'z+.5, -y+.5, -x+.5' - 86 'y+.5, -x+.5, -z+.5' - 87 'x+.5, -z+.5, -y+.5' - 88 'z+.5, -x+.5, -y+.5' - 89 'y+.5, -z+.5, -x+.5' - 90 'x+.5, -y+.5, -z+.5' - 91 'z+.5, y+.5, x+.5' - 92 'y+.5, x+.5, z+.5' - 93 'x+.5, z+.5, y+.5' - 94 'z+.5, x+.5, y+.5' - 95 'y+.5, z+.5, x+.5' - 96 'x+.5, y+.5, z+.5' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Fe0+ 0 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_occupancy -_atom_site_attached_hydrogens -Fe1 Fe0+ 2 a 0 0 0 1. 0 - -#End of data_53802-ICSD - - +data_53802-ICSD +#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of +#Commerce on behalf of the United States. All rights reserved. +_database_code_ICSD 53802 +_audit_creation_date 2003/04/01 +_audit_update_record 2006/04/01 +_chemical_name_systematic 'Iron - Alpha' +_chemical_formula_structural Fe +_chemical_formula_sum Fe1 +_chemical_name_mineral Iron +_publ_section_title 'Crystal structure of alpha-iron' +loop_ +_citation_id +_citation_journal_abbrev +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Physical Review (1,1893-132,1963/141,1966-188,1969)' + 1917 10 661 696 PHRVAO +2 'Zeitschrift fuer Physikalische Chemie (Leipzig)' 1921 98 181 210 ZPCLAH +3 'Physical Review (1,1893-132,1963/141,1966-188,1969)' 1925 26 60 60 PHRVAO +4 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5 +_publ_author_name 'Hull, A.W.' +_cell_length_a 2.866 +_cell_length_b 2.866 +_cell_length_c 2.866 +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 23.54 +_cell_formula_units_Z 2 +_symmetry_space_group_name_H-M 'I m -3 m' +_symmetry_Int_Tables_number 229 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz + 1 'z, y, -x' + 2 'y, x, -z' + 3 'x, z, -y' + 4 'z, x, -y' + 5 'y, z, -x' + 6 'x, y, -z' + 7 'z, -y, x' + 8 'y, -x, z' + 9 'x, -z, y' + 10 'z, -x, y' + 11 'y, -z, x' + 12 'x, -y, z' + 13 '-z, y, x' + 14 '-y, x, z' + 15 '-x, z, y' + 16 '-z, x, y' + 17 '-y, z, x' + 18 '-x, y, z' + 19 '-z, -y, -x' + 20 '-y, -x, -z' + 21 '-x, -z, -y' + 22 '-z, -x, -y' + 23 '-y, -z, -x' + 24 '-x, -y, -z' + 25 '-z, -y, x' + 26 '-y, -x, z' + 27 '-x, -z, y' + 28 '-z, -x, y' + 29 '-y, -z, x' + 30 '-x, -y, z' + 31 '-z, y, -x' + 32 '-y, x, -z' + 33 '-x, z, -y' + 34 '-z, x, -y' + 35 '-y, z, -x' + 36 '-x, y, -z' + 37 'z, -y, -x' + 38 'y, -x, -z' + 39 'x, -z, -y' + 40 'z, -x, -y' + 41 'y, -z, -x' + 42 'x, -y, -z' + 43 'z, y, x' + 44 'y, x, z' + 45 'x, z, y' + 46 'z, x, y' + 47 'y, z, x' + 48 'x, y, z' + 49 'z+.5, y+.5, -x+.5' + 50 'y+.5, x+.5, -z+.5' + 51 'x+.5, z+.5, -y+.5' + 52 'z+.5, x+.5, -y+.5' + 53 'y+.5, z+.5, -x+.5' + 54 'x+.5, y+.5, -z+.5' + 55 'z+.5, -y+.5, x+.5' + 56 'y+.5, -x+.5, z+.5' + 57 'x+.5, -z+.5, y+.5' + 58 'z+.5, -x+.5, y+.5' + 59 'y+.5, -z+.5, x+.5' + 60 'x+.5, -y+.5, z+.5' + 61 '-z+.5, y+.5, x+.5' + 62 '-y+.5, x+.5, z+.5' + 63 '-x+.5, z+.5, y+.5' + 64 '-z+.5, x+.5, y+.5' + 65 '-y+.5, z+.5, x+.5' + 66 '-x+.5, y+.5, z+.5' + 67 '-z+.5, -y+.5, -x+.5' + 68 '-y+.5, -x+.5, -z+.5' + 69 '-x+.5, -z+.5, -y+.5' + 70 '-z+.5, -x+.5, -y+.5' + 71 '-y+.5, -z+.5, -x+.5' + 72 '-x+.5, -y+.5, -z+.5' + 73 '-z+.5, -y+.5, x+.5' + 74 '-y+.5, -x+.5, z+.5' + 75 '-x+.5, -z+.5, y+.5' + 76 '-z+.5, -x+.5, y+.5' + 77 '-y+.5, -z+.5, x+.5' + 78 '-x+.5, -y+.5, z+.5' + 79 '-z+.5, y+.5, -x+.5' + 80 '-y+.5, x+.5, -z+.5' + 81 '-x+.5, z+.5, -y+.5' + 82 '-z+.5, x+.5, -y+.5' + 83 '-y+.5, z+.5, -x+.5' + 84 '-x+.5, y+.5, -z+.5' + 85 'z+.5, -y+.5, -x+.5' + 86 'y+.5, -x+.5, -z+.5' + 87 'x+.5, -z+.5, -y+.5' + 88 'z+.5, -x+.5, -y+.5' + 89 'y+.5, -z+.5, -x+.5' + 90 'x+.5, -y+.5, -z+.5' + 91 'z+.5, y+.5, x+.5' + 92 'y+.5, x+.5, z+.5' + 93 'x+.5, z+.5, y+.5' + 94 'z+.5, x+.5, y+.5' + 95 'y+.5, z+.5, x+.5' + 96 'x+.5, y+.5, z+.5' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Fe0+ 0 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +Fe1 Fe0+ 2 a 0 0 0 1. 0 + +#End of data_53802-ICSD + + diff --git a/tests/files/ICSD59959.cif b/tests/files/ICSD59959.cif index 1bb9fad74f0..f38b2c194da 100644 --- a/tests/files/ICSD59959.cif +++ b/tests/files/ICSD59959.cif @@ -1,125 +1,125 @@ - -#(C) 2016 by Fachinformationszentrum Karlsruhe. All rights reserved. -data_59959-ICSD -_database_code_ICSD 59959 -_audit_creation_date 2005-10-01 -_chemical_name_systematic 'Potassium manganese trifluoride' -_chemical_formula_structural 'K Mn F3' -_chemical_formula_sum 'F3 K1 Mn1' -_chemical_name_structure_type Perovskite-CaTiO3 -_exptl_crystal_density_diffrn 3.42 -_cell_measurement_temperature 298. -_publ_section_title - -; -Electron density and electrostatic potential of K Mn F3: a phase-transition -study -; -loop_ -_citation_id -_citation_journal_full -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Acta Crystallographica, Section B: Structural Science' 2004 60 359 368 -ASBSDK -loop_ -_publ_author_name -'Ivanov, Y.' -'Nimura, T.' -'Tanaka, K.' -_cell_length_a 4.1869(5) -_cell_length_b 4.1869(5) -_cell_length_c 4.1869(5) -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 90. -_cell_volume 73.4 -_cell_formula_units_Z 1 -_symmetry_space_group_name_H-M 'P m -3 m' -_symmetry_Int_Tables_number 221 -_refine_ls_R_factor_all 0.0053 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 'z, y, -x' -2 'y, x, -z' -3 'x, z, -y' -4 'z, x, -y' -5 'y, z, -x' -6 'x, y, -z' -7 'z, -y, x' -8 'y, -x, z' -9 'x, -z, y' -10 'z, -x, y' -11 'y, -z, x' -12 'x, -y, z' -13 '-z, y, x' -14 '-y, x, z' -15 '-x, z, y' -16 '-z, x, y' -17 '-y, z, x' -18 '-x, y, z' -19 '-z, -y, -x' -20 '-y, -x, -z' -21 '-x, -z, -y' -22 '-z, -x, -y' -23 '-y, -z, -x' -24 '-x, -y, -z' -25 '-z, -y, x' -26 '-y, -x, z' -27 '-x, -z, y' -28 '-z, -x, y' -29 '-y, -z, x' -30 '-x, -y, z' -31 '-z, y, -x' -32 '-y, x, -z' -33 '-x, z, -y' -34 '-z, x, -y' -35 '-y, z, -x' -36 '-x, y, -z' -37 'z, -y, -x' -38 'y, -x, -z' -39 'x, -z, -y' -40 'z, -x, -y' -41 'y, -z, -x' -42 'x, -y, -z' -43 'z, y, x' -44 'y, x, z' -45 'x, z, y' -46 'z, x, y' -47 'y, z, x' -48 'x, y, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -F1- -1 -K1+ 1 -Mn2+ 2 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -_atom_site_attached_hydrogens -F1 F1- 3 d .5 . . .0231(5) 1. 0 -K1 K1+ 1 b .5 .5 .5 .01619(5) 1. 0 -Mn1 Mn2+ 1 a . . . .00631(4) 1. 0 -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -F1 F1- .0068(2) .0313(3) .0313(3) . . . + +#(C) 2016 by Fachinformationszentrum Karlsruhe. All rights reserved. +data_59959-ICSD +_database_code_ICSD 59959 +_audit_creation_date 2005-10-01 +_chemical_name_systematic 'Potassium manganese trifluoride' +_chemical_formula_structural 'K Mn F3' +_chemical_formula_sum 'F3 K1 Mn1' +_chemical_name_structure_type Perovskite-CaTiO3 +_exptl_crystal_density_diffrn 3.42 +_cell_measurement_temperature 298. +_publ_section_title + +; +Electron density and electrostatic potential of K Mn F3: a phase-transition +study +; +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Acta Crystallographica, Section B: Structural Science' 2004 60 359 368 +ASBSDK +loop_ +_publ_author_name +'Ivanov, Y.' +'Nimura, T.' +'Tanaka, K.' +_cell_length_a 4.1869(5) +_cell_length_b 4.1869(5) +_cell_length_c 4.1869(5) +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 73.4 +_cell_formula_units_Z 1 +_symmetry_space_group_name_H-M 'P m -3 m' +_symmetry_Int_Tables_number 221 +_refine_ls_R_factor_all 0.0053 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 'z, y, -x' +2 'y, x, -z' +3 'x, z, -y' +4 'z, x, -y' +5 'y, z, -x' +6 'x, y, -z' +7 'z, -y, x' +8 'y, -x, z' +9 'x, -z, y' +10 'z, -x, y' +11 'y, -z, x' +12 'x, -y, z' +13 '-z, y, x' +14 '-y, x, z' +15 '-x, z, y' +16 '-z, x, y' +17 '-y, z, x' +18 '-x, y, z' +19 '-z, -y, -x' +20 '-y, -x, -z' +21 '-x, -z, -y' +22 '-z, -x, -y' +23 '-y, -z, -x' +24 '-x, -y, -z' +25 '-z, -y, x' +26 '-y, -x, z' +27 '-x, -z, y' +28 '-z, -x, y' +29 '-y, -z, x' +30 '-x, -y, z' +31 '-z, y, -x' +32 '-y, x, -z' +33 '-x, z, -y' +34 '-z, x, -y' +35 '-y, z, -x' +36 '-x, y, -z' +37 'z, -y, -x' +38 'y, -x, -z' +39 'x, -z, -y' +40 'z, -x, -y' +41 'y, -z, -x' +42 'x, -y, -z' +43 'z, y, x' +44 'y, x, z' +45 'x, z, y' +46 'z, x, y' +47 'y, z, x' +48 'x, y, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +F1- -1 +K1+ 1 +Mn2+ 2 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +F1 F1- 3 d .5 . . .0231(5) 1. 0 +K1 K1+ 1 b .5 .5 .5 .01619(5) 1. 0 +Mn1 Mn2+ 1 a . . . .00631(4) 1. 0 +loop_ +_atom_site_aniso_label +_atom_site_aniso_type_symbol +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_12 +_atom_site_aniso_U_13 +_atom_site_aniso_U_23 +F1 F1- .0068(2) .0313(3) .0313(3) . . . #End of TTdata_59959-ICSD \ No newline at end of file diff --git a/tests/files/INCAR.lobster b/tests/files/INCAR.lobster index b363d33b2fb..c04db2133b4 100644 --- a/tests/files/INCAR.lobster +++ b/tests/files/INCAR.lobster @@ -1,20 +1,20 @@ -ALGO = Normal -EDIFF = 1e-07 -EDIFFG = 1e-05 -ENCUT = 520 -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -ISYM = 2 -LCHARG = False -LORBIT = 11 -LWAVE = False -NBANDS = 9 -NELM = 200 -NELMIN = 4 -NPAR = 4 -NSW = 500 -POTIM = 0.5 -PREC = Accurate -SIGMA = 0.1 +ALGO = Normal +EDIFF = 1e-07 +EDIFFG = 1e-05 +ENCUT = 520 +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 2 +ISYM = 2 +LCHARG = False +LORBIT = 11 +LWAVE = False +NBANDS = 9 +NELM = 200 +NELMIN = 4 +NPAR = 4 +NSW = 500 +POTIM = 0.5 +PREC = Accurate +SIGMA = 0.1 diff --git a/tests/files/INCAR.lobster2 b/tests/files/INCAR.lobster2 index d96090d94e6..ca88c87dc10 100644 --- a/tests/files/INCAR.lobster2 +++ b/tests/files/INCAR.lobster2 @@ -1,20 +1,20 @@ -ALGO = Normal -EDIFF = 1e-07 -EDIFFG = 1e-05 -ENCUT = 520 -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -ISYM = 2 -LCHARG = False -LORBIT = 11 -LWAVE = False -NBANDS = 9 -NELM = 200 -NELMIN = 4 -NPAR = 4 -NSW = 500 -POTIM = 0.5 -PREC = Accurate -SIGMA = 0.1 +ALGO = Normal +EDIFF = 1e-07 +EDIFFG = 1e-05 +ENCUT = 520 +IBRION = 2 +ISIF = 3 +ISMEAR = -5 +ISPIN = 2 +ISYM = 2 +LCHARG = False +LORBIT = 11 +LWAVE = False +NBANDS = 9 +NELM = 200 +NELMIN = 4 +NPAR = 4 +NSW = 500 +POTIM = 0.5 +PREC = Accurate +SIGMA = 0.1 diff --git a/tests/files/INCAR.lobster3 b/tests/files/INCAR.lobster3 index d5f39ca02f8..81b36c1b7c5 100644 --- a/tests/files/INCAR.lobster3 +++ b/tests/files/INCAR.lobster3 @@ -1,19 +1,19 @@ -ALGO = Normal -EDIFF = 1e-07 -EDIFFG = 1e-05 -ENCUT = 520 -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -ISYM = 2 -LCHARG = False -LORBIT = 11 -LWAVE = False -NELM = 200 -NELMIN = 4 -NPAR = 4 -NSW = 500 -POTIM = 0.5 -PREC = Accurate -SIGMA = 0.1 +ALGO = Normal +EDIFF = 1e-07 +EDIFFG = 1e-05 +ENCUT = 520 +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 2 +ISYM = 2 +LCHARG = False +LORBIT = 11 +LWAVE = False +NELM = 200 +NELMIN = 4 +NPAR = 4 +NSW = 500 +POTIM = 0.5 +PREC = Accurate +SIGMA = 0.1 diff --git a/tests/files/POSCAR.Fe3O4 b/tests/files/POSCAR.Fe3O4 index 0a2e4419a0c..9a781fb4c04 100644 --- a/tests/files/POSCAR.Fe3O4 +++ b/tests/files/POSCAR.Fe3O4 @@ -1,22 +1,22 @@ -Fe6 O8 -1.0 -2.954420 0.000000 0.000000 --1.477210 4.896343 0.000000 -0.000000 0.000000 9.994342 -Fe O -6 8 -direct -0.132170 0.264340 0.575230 Fe -0.867830 0.735659 0.424770 Fe -0.867830 0.735659 0.075229 Fe -0.132170 0.264340 0.924770 Fe -0.617925 0.235849 0.250000 Fe -0.382075 0.764150 0.750000 Fe -0.500000 0.000000 0.500000 O -0.500000 0.000000 0.000000 O -0.229063 0.458125 0.112561 O -0.770938 0.541874 0.887439 O -0.770938 0.541874 0.612561 O -0.229063 0.458125 0.387440 O -0.038558 0.077117 0.750000 O -0.961442 0.922883 0.250000 O +Fe6 O8 +1.0 +2.954420 0.000000 0.000000 +-1.477210 4.896343 0.000000 +0.000000 0.000000 9.994342 +Fe O +6 8 +direct +0.132170 0.264340 0.575230 Fe +0.867830 0.735659 0.424770 Fe +0.867830 0.735659 0.075229 Fe +0.132170 0.264340 0.924770 Fe +0.617925 0.235849 0.250000 Fe +0.382075 0.764150 0.750000 Fe +0.500000 0.000000 0.500000 O +0.500000 0.000000 0.000000 O +0.229063 0.458125 0.112561 O +0.770938 0.541874 0.887439 O +0.770938 0.541874 0.612561 O +0.229063 0.458125 0.387440 O +0.038558 0.077117 0.750000 O +0.961442 0.922883 0.250000 O diff --git a/tests/files/POSCAR.lobster.nonspin_DOS b/tests/files/POSCAR.lobster.nonspin_DOS index 58a9fb06017..df8199eab36 100644 --- a/tests/files/POSCAR.lobster.nonspin_DOS +++ b/tests/files/POSCAR.lobster.nonspin_DOS @@ -1,10 +1,10 @@ -K1 F1 -1.0 -3.321499 0.000000 1.917668 -1.107166 3.131539 1.917668 -0.000000 0.000000 3.835336 -F K -1 1 -direct -0.500000 0.500000 0.500000 F -0.000000 0.000000 0.000000 K +K1 F1 +1.0 +3.321499 0.000000 1.917668 +1.107166 3.131539 1.917668 +0.000000 0.000000 3.835336 +F K +1 1 +direct +0.500000 0.500000 0.500000 F +0.000000 0.000000 0.000000 K diff --git a/tests/files/POSCAR.lobster.spin_DOS b/tests/files/POSCAR.lobster.spin_DOS index 58a9fb06017..df8199eab36 100644 --- a/tests/files/POSCAR.lobster.spin_DOS +++ b/tests/files/POSCAR.lobster.spin_DOS @@ -1,10 +1,10 @@ -K1 F1 -1.0 -3.321499 0.000000 1.917668 -1.107166 3.131539 1.917668 -0.000000 0.000000 3.835336 -F K -1 1 -direct -0.500000 0.500000 0.500000 F -0.000000 0.000000 0.000000 K 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0.0000000000000000E+00 + 0.0000000000000000E+00 1.2033701714374971E+00 -7.3464257343368882E+00 + 0.0000000000000000E+00 0.0000000000000000E+00 -7.3464257343368882E+00 + 4.4856621187240826E+01 + + diff --git a/tests/files/cohp/POSCAR.GaAs b/tests/files/cohp/POSCAR.GaAs index 0e9ec939fe9..43c7f2ac371 100644 --- a/tests/files/cohp/POSCAR.GaAs +++ b/tests/files/cohp/POSCAR.GaAs @@ -1,10 +1,10 @@ -Ga1 As1 -1.0 -0.000000 2.875091 2.875091 -2.875091 0.000000 2.875091 -2.875091 2.875091 0.000000 -Ga As -1 1 -direct -0.000000 0.000000 0.000000 Ga -0.250000 0.250000 0.250000 As +Ga1 As1 +1.0 +0.000000 2.875091 2.875091 +2.875091 0.000000 2.875091 +2.875091 2.875091 0.000000 +Ga As +1 1 +direct +0.000000 0.000000 0.000000 Ga +0.250000 0.250000 0.250000 As diff --git a/tests/files/cohp/POSCAR.Li b/tests/files/cohp/POSCAR.Li index cd2191e7dce..ee8348c78f0 100644 --- a/tests/files/cohp/POSCAR.Li +++ b/tests/files/cohp/POSCAR.Li @@ -1,9 +1,9 @@ -Li1 -1.0 --1.713409 1.713409 1.713409 -1.713409 -1.713409 1.713409 -1.713409 1.713409 -1.713409 -Li -1 -direct -0.000000 0.000000 0.000000 Li +Li1 +1.0 +-1.713409 1.713409 1.713409 +1.713409 -1.713409 1.713409 +1.713409 1.713409 -1.713409 +Li +1 +direct +0.000000 0.000000 0.000000 Li diff --git a/tests/files/cohp/environments/CHARGE.lobster.mp_632319.gz b/tests/files/cohp/environments/CHARGE.lobster.mp_632319.gz old mode 100644 new mode 100755 diff --git a/tests/files/cohp/environments/ICOBILIST.lobster.mp_470.gz b/tests/files/cohp/environments/ICOBILIST.lobster.mp_470.gz old mode 100644 new mode 100755 diff --git a/tests/files/cohp/environments/ICOHPLIST.lobster.mp_632319.gz b/tests/files/cohp/environments/ICOHPLIST.lobster.mp_632319.gz old mode 100644 new mode 100755 diff --git a/tests/files/cohp/environments/POSCAR.mp_470.gz b/tests/files/cohp/environments/POSCAR.mp_470.gz old mode 100644 new mode 100755 diff --git a/tests/files/cohp/environments/POSCAR.mp_632319.gz b/tests/files/cohp/environments/POSCAR.mp_632319.gz old mode 100644 new mode 100755 diff --git a/tests/files/cohp/lobsterin.3 b/tests/files/cohp/lobsterin.3 index 12336a2b170..e0ca783e1d8 100644 --- a/tests/files/cohp/lobsterin.3 +++ b/tests/files/cohp/lobsterin.3 @@ -1,6 +1,6 @@ -COHPstartEnergy -15.0 -COHPendEnergy 5.0 -basisSet pbeVaspFit2015 -gaussianSmearingWidth 0.1 -basisfunctions Fe 3d 4p 4s +COHPstartEnergy -15.0 +COHPendEnergy 5.0 +basisSet pbeVaspFit2015 +gaussianSmearingWidth 0.1 +basisfunctions Fe 3d 4p 4s basisfunctions Co 3d 4p 4s \ No newline at end of file diff --git a/tests/files/cohp/lobsterout_doscar_lso b/tests/files/cohp/lobsterout_doscar_lso old mode 100644 new mode 100755 diff --git a/tests/files/feff_radial_shell.xyz b/tests/files/feff_radial_shell.xyz index 2858555676b..b72ad17accc 100644 --- a/tests/files/feff_radial_shell.xyz +++ b/tests/files/feff_radial_shell.xyz @@ -1,195 +1,195 @@ -193 - -O 2.91761 -5.43235 -4.70188 -H 2.83956 -5.27013 -3.76176 -H 3.74291 -5.01554 -4.94964 -O -2.32440 -4.53112 3.45335 -H -2.24852 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+O 4.25268 4.94421 1.65029 +C -2.46436 4.77653 1.07933 +F -2.88258 4.52217 -0.20703 +F -1.11997 5.01135 1.03745 +F -2.52231 3.62454 1.75141 +S -3.41080 6.21595 1.75182 +O -4.80184 5.86063 1.78794 +O -2.91977 6.59620 3.03331 +O -3.18361 7.38587 0.93224 +C 3.71536 -3.39011 2.14253 +F 3.47000 -4.52317 1.49499 +F 3.08440 -2.40257 1.49139 +F 5.01084 -3.16124 1.86289 +S 3.38781 -3.49253 4.01079 +O 3.80807 -4.74612 4.61500 +O 4.00505 -2.35389 4.59527 +O 1.97650 -3.30687 4.16664 +C 0.10232 -4.88677 -1.68754 +F -0.80035 -5.83724 -1.29092 +F 1.06990 -5.61926 -2.28834 +F 0.63809 -4.35312 -0.59540 +S -0.51333 -3.40736 -2.73658 +O -1.95180 -3.46982 -2.96568 +O -0.28703 -2.24835 -1.91903 +O 0.09448 -3.39064 -4.01511 +C 4.39278 -1.77120 -2.37705 +F 4.30884 -2.70335 -3.36694 +F 5.67786 -1.89338 -1.94564 +F 3.54919 -2.13236 -1.35115 +S 4.00600 -0.10440 -3.10916 +O 2.65338 0.03200 -3.48702 +O 4.24347 0.82937 -2.00726 +O 4.94462 0.04266 -4.23415 diff --git a/tests/files/garnet.cif b/tests/files/garnet.cif index f5995a1df32..044fbef11eb 100644 --- a/tests/files/garnet.cif +++ b/tests/files/garnet.cif @@ -1,159 +1,159 @@ -data_86350-ICSD -#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of -#Commerce on behalf of the United States. All rights reserved. -_database_code_ICSD 86350 -_audit_creation_date 1999/11/30 -_chemical_name_systematic 'Tricalcium Dialuminium Trisilicate' -_chemical_formula_structural 'Ca3 Al2 Si3 O12' -_chemical_formula_sum 'Al2 Ca3 O12 Si3' -_chemical_name_mineral Grossular -_publ_section_title -; -Static lattice energy minimization and lattice dynamics calculations -on aluminosilicate materials -; -loop_ -_citation_id -_citation_journal_abbrev -_citation_year -_citation_journal_volume -_citation_journal_issue -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'American Mineralogist' 1991 76 * 313 331 AMMIAY -_publ_author_name 'Winkler, B.;Dove, M.T.;Leslie, M.' -_cell_length_a 11.565 -_cell_length_b 11.565 -_cell_length_c 11.565 -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 90. -_cell_volume 1546.81 -_cell_formula_units_Z 8 -_symmetry_space_group_name_H-M 'I a -3 d' -_symmetry_Int_Tables_number 230 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz - 1 '-z+3/4, y+1/4, x+3/4' - 2 'z+3/4, -y+3/4, x+1/4' - 3 'z+1/4, y+3/4, -x+3/4' - 4 '-z+1/4, -y+1/4, -x+1/4' - 5 'y+1/4, x+3/4, -z+3/4' - 6 '-y+3/4, x+1/4, z+3/4' - 7 'y+3/4, -x+3/4, z+1/4' - 8 '-y+1/4, -x+1/4, -z+1/4' - 9 'x+3/4, -z+3/4, y+1/4' - 10 'x+1/4, z+3/4, -y+3/4' - 11 '-x+3/4, z+1/4, y+3/4' - 12 '-x+1/4, -z+1/4, -y+1/4' - 13 'z+3/4, -y+1/4, -x+3/4' - 14 '-z+3/4, y+3/4, -x+1/4' - 15 '-z+1/4, -y+3/4, x+3/4' - 16 'z+1/4, y+1/4, x+1/4' - 17 '-y+1/4, -x+3/4, z+3/4' - 18 'y+3/4, -x+1/4, -z+3/4' - 19 '-y+3/4, x+3/4, -z+1/4' - 20 'y+1/4, x+1/4, z+1/4' - 21 '-x+3/4, z+3/4, -y+1/4' - 22 '-x+1/4, -z+3/4, y+3/4' - 23 'x+3/4, -z+1/4, -y+3/4' - 24 'x+1/4, z+1/4, y+1/4' - 25 '-z+1/2, x+1/2, y' - 26 'z+1/2, x, -y+1/2' - 27 'z, -x+1/2, y+1/2' - 28 '-z, -x, -y' - 29 'y, -z+1/2, x+1/2' - 30 '-y+1/2, z+1/2, x' - 31 'y+1/2, z, -x+1/2' - 32 '-y, -z, -x' - 33 'x+1/2, y, -z+1/2' - 34 'x, -y+1/2, z+1/2' - 35 '-x+1/2, y+1/2, z' - 36 '-x, -y, -z' - 37 'z+1/2, -x+1/2, -y' - 38 '-z+1/2, -x, y+1/2' - 39 '-z, x+1/2, -y+1/2' - 40 'z, x, y' - 41 '-y, z+1/2, -x+1/2' - 42 'y+1/2, -z+1/2, -x' - 43 '-y+1/2, -z, x+1/2' - 44 'y, z, x' - 45 '-x+1/2, -y, z+1/2' - 46 '-x, y+1/2, -z+1/2' - 47 'x+1/2, -y+1/2, -z' - 48 'x, y, z' - 49 '-z+1/4, y+3/4, x+1/4' - 50 'z+1/4, -y+1/4, x+3/4' - 51 'z+3/4, y+1/4, -x+1/4' - 52 '-z+3/4, -y+3/4, -x+3/4' - 53 'y+3/4, x+1/4, -z+1/4' - 54 '-y+1/4, x+3/4, z+1/4' - 55 'y+1/4, -x+1/4, z+3/4' - 56 '-y+3/4, -x+3/4, -z+3/4' - 57 'x+1/4, -z+1/4, y+3/4' - 58 'x+3/4, z+1/4, -y+1/4' - 59 '-x+1/4, z+3/4, y+1/4' - 60 '-x+3/4, -z+3/4, -y+3/4' - 61 'z+1/4, -y+3/4, -x+1/4' - 62 '-z+1/4, y+1/4, -x+3/4' - 63 '-z+3/4, -y+1/4, x+1/4' - 64 'z+3/4, y+3/4, x+3/4' - 65 '-y+3/4, -x+1/4, z+1/4' - 66 'y+1/4, -x+3/4, -z+1/4' - 67 '-y+1/4, x+1/4, -z+3/4' - 68 'y+3/4, x+3/4, z+3/4' - 69 '-x+1/4, z+1/4, -y+3/4' - 70 '-x+3/4, -z+1/4, y+1/4' - 71 'x+1/4, -z+3/4, -y+1/4' - 72 'x+3/4, z+3/4, y+3/4' - 73 '-z, x, y+1/2' - 74 'z, x+1/2, -y' - 75 'z+1/2, -x, y' - 76 '-z+1/2, -x+1/2, -y+1/2' - 77 'y+1/2, -z, x' - 78 '-y, z, x+1/2' - 79 'y, z+1/2, -x' - 80 '-y+1/2, -z+1/2, -x+1/2' - 81 'x, y+1/2, -z' - 82 'x+1/2, -y, z' - 83 '-x, y, z+1/2' - 84 '-x+1/2, -y+1/2, -z+1/2' - 85 'z, -x, -y+1/2' - 86 '-z, -x+1/2, y' - 87 '-z+1/2, x, -y' - 88 'z+1/2, x+1/2, y+1/2' - 89 '-y+1/2, z, -x' - 90 'y, -z, -x+1/2' - 91 '-y, -z+1/2, x' - 92 'y+1/2, z+1/2, x+1/2' - 93 '-x, -y+1/2, z' - 94 '-x+1/2, y, -z' - 95 'x, -y, -z+1/2' - 96 'x+1/2, y+1/2, z+1/2' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Al3+ 3 -Ca2+ 2 -O2- -2 -Si4+ 4 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_occupancy -_atom_site_attached_hydrogens -Ca1 Ca2+ 24 c 0.125 0 0.25 1. 0 -Al1 Al3+ 16 a 0 0 0 1. 0 -Si1 Si4+ 24 d 0.375 0 0.25 1. 0 -O1 O2- 96 h 0.0356 0.0515 0.6506 1. 0 - -#End of data_86350-ICSD - - +data_86350-ICSD +#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of +#Commerce on behalf of the United States. All rights reserved. +_database_code_ICSD 86350 +_audit_creation_date 1999/11/30 +_chemical_name_systematic 'Tricalcium Dialuminium Trisilicate' +_chemical_formula_structural 'Ca3 Al2 Si3 O12' +_chemical_formula_sum 'Al2 Ca3 O12 Si3' +_chemical_name_mineral Grossular +_publ_section_title +; +Static lattice energy minimization and lattice dynamics calculations +on aluminosilicate materials +; +loop_ +_citation_id +_citation_journal_abbrev +_citation_year +_citation_journal_volume +_citation_journal_issue +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'American Mineralogist' 1991 76 * 313 331 AMMIAY +_publ_author_name 'Winkler, B.;Dove, M.T.;Leslie, M.' +_cell_length_a 11.565 +_cell_length_b 11.565 +_cell_length_c 11.565 +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 1546.81 +_cell_formula_units_Z 8 +_symmetry_space_group_name_H-M 'I a -3 d' +_symmetry_Int_Tables_number 230 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz + 1 '-z+3/4, y+1/4, x+3/4' + 2 'z+3/4, -y+3/4, x+1/4' + 3 'z+1/4, y+3/4, -x+3/4' + 4 '-z+1/4, -y+1/4, -x+1/4' + 5 'y+1/4, x+3/4, -z+3/4' + 6 '-y+3/4, x+1/4, z+3/4' + 7 'y+3/4, -x+3/4, z+1/4' + 8 '-y+1/4, -x+1/4, -z+1/4' + 9 'x+3/4, -z+3/4, y+1/4' + 10 'x+1/4, z+3/4, -y+3/4' + 11 '-x+3/4, z+1/4, y+3/4' + 12 '-x+1/4, -z+1/4, -y+1/4' + 13 'z+3/4, -y+1/4, -x+3/4' + 14 '-z+3/4, y+3/4, -x+1/4' + 15 '-z+1/4, -y+3/4, x+3/4' + 16 'z+1/4, y+1/4, x+1/4' + 17 '-y+1/4, -x+3/4, z+3/4' + 18 'y+3/4, -x+1/4, -z+3/4' + 19 '-y+3/4, x+3/4, -z+1/4' + 20 'y+1/4, x+1/4, z+1/4' + 21 '-x+3/4, z+3/4, -y+1/4' + 22 '-x+1/4, -z+3/4, y+3/4' + 23 'x+3/4, -z+1/4, -y+3/4' + 24 'x+1/4, z+1/4, y+1/4' + 25 '-z+1/2, x+1/2, y' + 26 'z+1/2, x, -y+1/2' + 27 'z, -x+1/2, y+1/2' + 28 '-z, -x, -y' + 29 'y, -z+1/2, x+1/2' + 30 '-y+1/2, z+1/2, x' + 31 'y+1/2, z, -x+1/2' + 32 '-y, -z, -x' + 33 'x+1/2, y, -z+1/2' + 34 'x, -y+1/2, z+1/2' + 35 '-x+1/2, y+1/2, z' + 36 '-x, -y, -z' + 37 'z+1/2, -x+1/2, -y' + 38 '-z+1/2, -x, y+1/2' + 39 '-z, x+1/2, -y+1/2' + 40 'z, x, y' + 41 '-y, z+1/2, -x+1/2' + 42 'y+1/2, -z+1/2, -x' + 43 '-y+1/2, -z, x+1/2' + 44 'y, z, x' + 45 '-x+1/2, -y, z+1/2' + 46 '-x, y+1/2, -z+1/2' + 47 'x+1/2, -y+1/2, -z' + 48 'x, y, z' + 49 '-z+1/4, y+3/4, x+1/4' + 50 'z+1/4, -y+1/4, x+3/4' + 51 'z+3/4, y+1/4, -x+1/4' + 52 '-z+3/4, -y+3/4, -x+3/4' + 53 'y+3/4, x+1/4, -z+1/4' + 54 '-y+1/4, x+3/4, z+1/4' + 55 'y+1/4, -x+1/4, z+3/4' + 56 '-y+3/4, -x+3/4, -z+3/4' + 57 'x+1/4, -z+1/4, y+3/4' + 58 'x+3/4, z+1/4, -y+1/4' + 59 '-x+1/4, z+3/4, y+1/4' + 60 '-x+3/4, -z+3/4, -y+3/4' + 61 'z+1/4, -y+3/4, -x+1/4' + 62 '-z+1/4, y+1/4, -x+3/4' + 63 '-z+3/4, -y+1/4, x+1/4' + 64 'z+3/4, y+3/4, x+3/4' + 65 '-y+3/4, -x+1/4, z+1/4' + 66 'y+1/4, -x+3/4, -z+1/4' + 67 '-y+1/4, x+1/4, -z+3/4' + 68 'y+3/4, x+3/4, z+3/4' + 69 '-x+1/4, z+1/4, -y+3/4' + 70 '-x+3/4, -z+1/4, y+1/4' + 71 'x+1/4, -z+3/4, -y+1/4' + 72 'x+3/4, z+3/4, y+3/4' + 73 '-z, x, y+1/2' + 74 'z, x+1/2, -y' + 75 'z+1/2, -x, y' + 76 '-z+1/2, -x+1/2, -y+1/2' + 77 'y+1/2, -z, x' + 78 '-y, z, x+1/2' + 79 'y, z+1/2, -x' + 80 '-y+1/2, -z+1/2, -x+1/2' + 81 'x, y+1/2, -z' + 82 'x+1/2, -y, z' + 83 '-x, y, z+1/2' + 84 '-x+1/2, -y+1/2, -z+1/2' + 85 'z, -x, -y+1/2' + 86 '-z, -x+1/2, y' + 87 '-z+1/2, x, -y' + 88 'z+1/2, x+1/2, y+1/2' + 89 '-y+1/2, z, -x' + 90 'y, -z, -x+1/2' + 91 '-y, -z+1/2, x' + 92 'y+1/2, z+1/2, x+1/2' + 93 '-x, -y+1/2, z' + 94 '-x+1/2, y, -z' + 95 'x, -y, -z+1/2' + 96 'x+1/2, y+1/2, z+1/2' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Al3+ 3 +Ca2+ 2 +O2- -2 +Si4+ 4 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +Ca1 Ca2+ 24 c 0.125 0 0.25 1. 0 +Al1 Al3+ 16 a 0 0 0 1. 0 +Si1 Si4+ 24 d 0.375 0 0.25 1. 0 +O1 O2- 96 h 0.0356 0.0515 0.6506 1. 0 + +#End of data_86350-ICSD + + diff --git a/tests/files/gruneisen/eq/POSCAR_InP b/tests/files/gruneisen/eq/POSCAR_InP index 07469e27fb8..ec765974399 100644 --- a/tests/files/gruneisen/eq/POSCAR_InP +++ b/tests/files/gruneisen/eq/POSCAR_InP @@ -1,13 +1,13 @@ -In1 P1 - 1.00000000000000 - 0.0000000000000000 2.9395449999999999 2.9395449999999999 - 2.9395449999999999 0.0000000000000000 2.9395449999999999 - 2.9395449999999999 2.9395449999999999 0.0000000000000000 - In P - 1 1 -Direct - 0.0000000000000000 0.0000000000000000 0.0000000000000000 - 0.7500000000000000 0.7500000000000000 0.7500000000000000 - - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 +In1 P1 + 1.00000000000000 + 0.0000000000000000 2.9395449999999999 2.9395449999999999 + 2.9395449999999999 0.0000000000000000 2.9395449999999999 + 2.9395449999999999 2.9395449999999999 0.0000000000000000 + In P + 1 1 +Direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.7500000000000000 0.7500000000000000 0.7500000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/tests/files/gruneisen/gruneisen_eq_plus_minus_InP.yaml b/tests/files/gruneisen/gruneisen_eq_plus_minus_InP.yaml index ba7c4ed2020..18b641e8676 100644 --- a/tests/files/gruneisen/gruneisen_eq_plus_minus_InP.yaml +++ b/tests/files/gruneisen/gruneisen_eq_plus_minus_InP.yaml @@ -1,12366 +1,12366 @@ -path: - -- nqpoint: 51 - phonon: - - q-position: [ 0.0000000, 0.0000000, 0.0000000 ] - distance: 0.0000000 - band: - - # 1 - gruneisen: -869.6205282252 - frequency: -0.0000000405 - - # 2 - gruneisen: -18.0303503179 - frequency: 0.0000001668 - - # 3 - gruneisen: -22.9605201450 - frequency: 0.0000002490 - - # 4 - gruneisen: 1.3467761138 - frequency: 8.8671465808 - - # 5 - gruneisen: 1.3467761138 - frequency: 8.8671465808 - - # 6 - gruneisen: 1.7968129922 - frequency: 9.6655180629 - - - q-position: [ 0.0100000, 0.0000000, 0.0100000 ] - distance: 0.0048110 - band: - - # 1 - gruneisen: 0.9869760320 - frequency: 0.1033637796 - 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frequency: 9.3502466839 + - # 5 + gruneisen: 1.4905283517 + frequency: 9.3489600363 + - # 6 + gruneisen: 1.2893589920 + frequency: 9.4935535448 + + - q-position: [ 0.5000000, 0.0000000, 0.5000000 ] + distance: 0.0950856 + band: + - # 1 + gruneisen: -1.2158168686 + frequency: 1.9537878036 + - # 2 + gruneisen: -1.2158168686 + frequency: 1.9537878036 + - # 3 + gruneisen: 1.1084875898 + frequency: 5.2748382696 + - # 4 + gruneisen: 1.4901143043 + frequency: 9.3502810227 + - # 5 + gruneisen: 1.4901143043 + frequency: 9.3502810227 + - # 6 + gruneisen: 1.2873958261 + frequency: 9.4921382876 + diff --git a/tests/files/molecules/g305_hb.txt b/tests/files/molecules/g305_hb.txt index a15b58427bf..4580fd84876 100644 --- a/tests/files/molecules/g305_hb.txt +++ b/tests/files/molecules/g305_hb.txt @@ -1,209 +1,209 @@ -%mem=800MB -%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB -%chk=hbdimerg305test -# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) - -h2o dimer mp2(full)/631g* = -152.4102729 - -0 1 -o1 -o2 o1 ro2 -h1 o1 rh1 o2 ah1 -h2 o1 rh2 h1 ah2 o2 th2 -h3 o2 rh3 o1 ah3 h1 th3 -h4 o2 rh4 o1 ah4 h1 th4 - -ro2=2.91290214 - rh1=0.96749977 - ah1=112.69369153 - rh2=0.97503861 - ah2=104.20259982 - th2=0.01329262 - rh3=0.97060666 - ah3=97.6900632 - th3=127.27510116 - rh4=0.97060643 - ah4=97.70367754 - th4=-127.13866712 - ---link1-- -%mem=800MB -%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB -%chk=hbdimerg305test -# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) - -methanol dimer mp2/631g* = -230.7195565 - -0 1 -o1 -o2 o1 ro2 -c1 o1 rc1 o2 ac1 -c2 o2 rc2 o1 ac2 c1 tc2 -h1 o1 rh1 c1 ah1 o2 th1 -h2 o2 rh2 c2 ah2 o1 th2 -h3 c1 rh3 o1 ah3 h1 th3 -h4 c1 rh4 o1 ah4 h3 th4 -h5 c1 rh5 o1 ah5 h3 th5 -h6 c2 rh6 o2 ah6 h1 th6 -h7 c2 rh7 o2 ah7 h6 th7 -h8 c2 rh8 o2 ah8 h6 th8 - -ro2=2.8480408 - rc1=1.41805069 - ac1=113.60679606 - rc2=1.43433789 - ac2=91.21325358 - tc2=-93.01228862 - rh1=0.97721451 - ah1=107.2938081 - th1=11.72498596 - rh2=0.97190576 - ah2=107.49963502 - th2=101.99500065 - rh3=1.09086615 - ah3=107.03676551 - th3=178.67711262 - rh4=1.09764098 - ah4=112.40671866 - th4=118.75878541 - rh5=1.09834115 - ah5=112.47824975 - th5=-118.72802221 - rh6=1.09407971 - ah6=111.29360783 - th6=196.63907435 - rh7=1.09345415 - ah7=111.5721988 - th7=123.32219252 - rh8=1.08895252 - ah8=106.02967512 - th8=-118.25833779 - ---link1-- -%mem=800MB -%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB -%chk=hbdimerg305test -# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) - -acetone dimer c2 symmetry mp2(full)/6-31g* = -385.0901009 - -0 1 -C,0,-0.000161868,0.002288944,-2.3918311785 - C,0,0.0005568798,0.0022260617,2.3918311785 - O,0,1.0537628289,-0.0834566477,-1.7650948857 - O,0,-1.0522458985,0.1007952412,1.7650948857 - C,0,-1.3454316637,0.0035711218,-1.7105598172 - C,0,1.3256116523,-0.2301148881,1.7105598172 - C,0,-0.0034436442,0.1070178341,-3.9000911053 - C,0,0.0219747794,0.1047940101,3.9000911053 - H,0,-1.2275399264,0.0093191151,-0.626650998 - H,0,1.210509084,-0.2039825345,0.626650998 - H,0,-1.9286103579,0.873970766,-2.0280224305 - H,0,2.0510738638,0.5257935122,2.0280224305 - H,0,-1.910033945,-0.8843978825,-2.015278442 - H,0,1.7274421569,-1.2026358053,2.015278442 - H,0,1.0183237844,0.0415946737,-4.2740695296 - H,0,-0.9956303186,0.2177928266,4.2740695296 - H,0,-0.6119410984,-0.6909064414,-4.3367488661 - H,0,0.4826696936,-0.7866724766,4.3367488661 - H,0,-0.4483346912,1.0583239082,-4.2088798148 - H,0,0.6252994979,0.9643930879,4.2088798148 - ---link1-- -%mem=800MB -%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB -%chk=hbdimerg305test -# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) - -hcl dimer mp2(full)/6-31g* = -920.4074089 - -0 1 -Cl,0,-0.4177422018,0.000128013,-1.9531158219 - H,0,-0.2799449094,0.0005097004,-0.6783028835 - Cl,0,0.3389323925,-0.0000396697,1.881178219 - H,0,1.6197116679,-0.0020115363,1.9012421342 - ---link1-- -%mem=800MB -%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB -%chk=hbdimerg305test -# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) - -acetic acid dimer mp2(full)/6-31g* = -456.8984318 - -0 1 -c1 -o1 c1 ro1 -c2 c1 rc2 o1 ac2 -o2 c1 ro2 o1 ao2 c2 to2 -h1 o2 rh1 c1 ah1 o1 th1 -h2 c2 rh2 c1 ah2 o1 th2 -h3 c2 rh3 c1 ah3 h2 th3 -h4 c2 rh4 c1 ah4 h2 th4 -c3 c1 rc3 o1 ac3 o2 tc3 -o3 c3 ro3 c1 ao3 o1 to3 -c4 c3 rc4 o3 ac4 c1 tc4 -o4 c3 ro4 o3 ao4 c4 to4 -h5 o4 rh5 c3 ah5 o3 th5 -h6 c4 rh6 c3 ah6 o3 th6 -h7 c4 rh7 c3 ah7 h6 th7 -h8 c4 rh8 c3 ah8 h6 th8 - -ro1=1.23263264 - rc2=1.49945135 - ac2=123.32531476 - ro2=1.33002114 - ao2=124.30124313 - to2=179.99887201 - rh1=0.99963157 - ah1=109.09904273 - th1=-0.00156216 - rh2=1.08823531 - ah2=109.66374968 - th2=-0.01308916 - rh3=1.09211819 - ah3=109.4957337 - th3=121.13822405 - rh4=1.09211564 - ah4=109.4973761 - th4=-121.14061916 - rc3=3.92245574 - ac3=57.58989706 - tc3=0.00283828 - ro3=1.23263265 - ao3=57.58990356 - to3=180.00944775 - rc4=1.49945135 - ac4=123.32531345 - tc4=179.9948224 - ro4=1.33002114 - ao4=124.30124468 - to4=180.00089884 - rh5=0.99963157 - ah5=109.09904302 - th5=0.00085129 - rh6=1.08823531 - ah6=109.66374974 - th6=0.00883482 - rh7=1.09211606 - ah7=109.49715155 - th7=121.14028314 - rh8=1.09211777 - ah8=109.49595837 - th8=-121.1385594 - ---link1-- -%mem=800MB -%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB -%chk=hbdimerg305test -# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) - -hf dimer mp2(full)/6-31g* = -200.3811527 - -0 1 -F,0,-0.0685284131,-0.0003118518,-1.2723254941 - H,0,-0.6850021214,0.0009701881,-0.562602409 - F,0,0.0577131321,0.0003044146,1.261237619 - H,0,0.7823396505,-0.0009032536,0.6623932849 - - +%mem=800MB +%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB +%chk=hbdimerg305test +# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) + +h2o dimer mp2(full)/631g* = -152.4102729 + +0 1 +o1 +o2 o1 ro2 +h1 o1 rh1 o2 ah1 +h2 o1 rh2 h1 ah2 o2 th2 +h3 o2 rh3 o1 ah3 h1 th3 +h4 o2 rh4 o1 ah4 h1 th4 + +ro2=2.91290214 + rh1=0.96749977 + ah1=112.69369153 + rh2=0.97503861 + ah2=104.20259982 + th2=0.01329262 + rh3=0.97060666 + ah3=97.6900632 + th3=127.27510116 + rh4=0.97060643 + ah4=97.70367754 + th4=-127.13866712 + +--link1-- +%mem=800MB +%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB +%chk=hbdimerg305test +# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) + +methanol dimer mp2/631g* = -230.7195565 + +0 1 +o1 +o2 o1 ro2 +c1 o1 rc1 o2 ac1 +c2 o2 rc2 o1 ac2 c1 tc2 +h1 o1 rh1 c1 ah1 o2 th1 +h2 o2 rh2 c2 ah2 o1 th2 +h3 c1 rh3 o1 ah3 h1 th3 +h4 c1 rh4 o1 ah4 h3 th4 +h5 c1 rh5 o1 ah5 h3 th5 +h6 c2 rh6 o2 ah6 h1 th6 +h7 c2 rh7 o2 ah7 h6 th7 +h8 c2 rh8 o2 ah8 h6 th8 + +ro2=2.8480408 + rc1=1.41805069 + ac1=113.60679606 + rc2=1.43433789 + ac2=91.21325358 + tc2=-93.01228862 + rh1=0.97721451 + ah1=107.2938081 + th1=11.72498596 + rh2=0.97190576 + ah2=107.49963502 + th2=101.99500065 + rh3=1.09086615 + ah3=107.03676551 + th3=178.67711262 + rh4=1.09764098 + ah4=112.40671866 + th4=118.75878541 + rh5=1.09834115 + ah5=112.47824975 + th5=-118.72802221 + rh6=1.09407971 + ah6=111.29360783 + th6=196.63907435 + rh7=1.09345415 + ah7=111.5721988 + th7=123.32219252 + rh8=1.08895252 + ah8=106.02967512 + th8=-118.25833779 + +--link1-- +%mem=800MB +%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB +%chk=hbdimerg305test +# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) + +acetone dimer c2 symmetry mp2(full)/6-31g* = -385.0901009 + +0 1 +C,0,-0.000161868,0.002288944,-2.3918311785 + C,0,0.0005568798,0.0022260617,2.3918311785 + O,0,1.0537628289,-0.0834566477,-1.7650948857 + O,0,-1.0522458985,0.1007952412,1.7650948857 + C,0,-1.3454316637,0.0035711218,-1.7105598172 + C,0,1.3256116523,-0.2301148881,1.7105598172 + C,0,-0.0034436442,0.1070178341,-3.9000911053 + C,0,0.0219747794,0.1047940101,3.9000911053 + H,0,-1.2275399264,0.0093191151,-0.626650998 + H,0,1.210509084,-0.2039825345,0.626650998 + H,0,-1.9286103579,0.873970766,-2.0280224305 + H,0,2.0510738638,0.5257935122,2.0280224305 + H,0,-1.910033945,-0.8843978825,-2.015278442 + H,0,1.7274421569,-1.2026358053,2.015278442 + H,0,1.0183237844,0.0415946737,-4.2740695296 + H,0,-0.9956303186,0.2177928266,4.2740695296 + H,0,-0.6119410984,-0.6909064414,-4.3367488661 + H,0,0.4826696936,-0.7866724766,4.3367488661 + H,0,-0.4483346912,1.0583239082,-4.2088798148 + H,0,0.6252994979,0.9643930879,4.2088798148 + +--link1-- +%mem=800MB +%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB +%chk=hbdimerg305test +# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) + +hcl dimer mp2(full)/6-31g* = -920.4074089 + +0 1 +Cl,0,-0.4177422018,0.000128013,-1.9531158219 + H,0,-0.2799449094,0.0005097004,-0.6783028835 + Cl,0,0.3389323925,-0.0000396697,1.881178219 + H,0,1.6197116679,-0.0020115363,1.9012421342 + +--link1-- +%mem=800MB +%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB +%chk=hbdimerg305test +# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) + +acetic acid dimer mp2(full)/6-31g* = -456.8984318 + +0 1 +c1 +o1 c1 ro1 +c2 c1 rc2 o1 ac2 +o2 c1 ro2 o1 ao2 c2 to2 +h1 o2 rh1 c1 ah1 o1 th1 +h2 c2 rh2 c1 ah2 o1 th2 +h3 c2 rh3 c1 ah3 h2 th3 +h4 c2 rh4 c1 ah4 h2 th4 +c3 c1 rc3 o1 ac3 o2 tc3 +o3 c3 ro3 c1 ao3 o1 to3 +c4 c3 rc4 o3 ac4 c1 tc4 +o4 c3 ro4 o3 ao4 c4 to4 +h5 o4 rh5 c3 ah5 o3 th5 +h6 c4 rh6 c3 ah6 o3 th6 +h7 c4 rh7 c3 ah7 h6 th7 +h8 c4 rh8 c3 ah8 h6 th8 + +ro1=1.23263264 + rc2=1.49945135 + ac2=123.32531476 + ro2=1.33002114 + ao2=124.30124313 + to2=179.99887201 + rh1=0.99963157 + ah1=109.09904273 + th1=-0.00156216 + rh2=1.08823531 + ah2=109.66374968 + th2=-0.01308916 + rh3=1.09211819 + ah3=109.4957337 + th3=121.13822405 + rh4=1.09211564 + ah4=109.4973761 + th4=-121.14061916 + rc3=3.92245574 + ac3=57.58989706 + tc3=0.00283828 + ro3=1.23263265 + ao3=57.58990356 + to3=180.00944775 + rc4=1.49945135 + ac4=123.32531345 + tc4=179.9948224 + ro4=1.33002114 + ao4=124.30124468 + to4=180.00089884 + rh5=0.99963157 + ah5=109.09904302 + th5=0.00085129 + rh6=1.08823531 + ah6=109.66374974 + th6=0.00883482 + rh7=1.09211606 + ah7=109.49715155 + th7=121.14028314 + rh8=1.09211777 + ah8=109.49595837 + th8=-121.1385594 + +--link1-- +%mem=800MB +%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB +%chk=hbdimerg305test +# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct) + +hf dimer mp2(full)/6-31g* = -200.3811527 + +0 1 +F,0,-0.0685284131,-0.0003118518,-1.2723254941 + H,0,-0.6850021214,0.0009701881,-0.562602409 + F,0,0.0577131321,0.0003044146,1.261237619 + H,0,0.7823396505,-0.0009032536,0.6623932849 + + diff --git a/tests/files/space_group_structs/ICSD_170.cif b/tests/files/space_group_structs/ICSD_170.cif index 0614fdb61c8..ec7ef77958e 100644 --- a/tests/files/space_group_structs/ICSD_170.cif +++ b/tests/files/space_group_structs/ICSD_170.cif @@ -1,153 +1,153 @@ -data_170-ICSD -#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of -#Commerce on behalf of the United States. All rights reserved. -_database_code_ICSD 170 -_audit_creation_date 1980/01/01 -_audit_update_record 2009/08/01 -_chemical_name_systematic -; -Aluminium Tris(catena-phosphate(V)) -; -_chemical_formula_structural 'Al (P O3)3' -_chemical_formula_sum 'Al1 O9 P3' -_publ_section_title -; -Crystal structure of a monoclinic form of aluminium metaphosphate, Al -(P O3)3 -; -loop_ -_citation_id -_citation_journal_abbrev -_citation_year -_citation_journal_volume -_citation_journal_issue -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Acta Crystallographica B (24,1968-38,1982)' 1976 32 * 2423 2426 ACBCAR -_publ_author_name 'van der Meer, H.' -_cell_length_a 10.423(3) -_cell_length_b 18.687(2) -_cell_length_c 9.222(1) -_cell_angle_alpha 90. -_cell_angle_beta 81.63(1) -_cell_angle_gamma 90. -_cell_volume 1777.08 -_cell_formula_units_Z 12 -_symmetry_space_group_name_H-M 'I 1 c 1' -_symmetry_Int_Tables_number 9 -_refine_ls_R_factor_all 0.057 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz - 1 'x, -y, z+1/2' - 2 'x, y, z' - 3 'x+1/2, -y+1/2, z' - 4 'x+1/2, y+1/2, z+1/2' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Al3+ 3 -O2- -2 -P5+ 5 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_occupancy -_atom_site_attached_hydrogens -Al1 Al3+ 4 a 0.5073(4) 0.0878(3) 0.0067(7) 1. 0 -Al2 Al3+ 4 a 0.5053(4) 0.4202(3) 0.0057(7) 1. 0 -Al3 Al3+ 4 a 0.4867(4) 0.7452(3) -.0072(7) 1. 0 -P1 P5+ 4 a 0.6473(4) 0.0276(3) 0.7010(7) 1. 0 -P2 P5+ 4 a 0.6310(4) 0.3646(3) 0.6889(7) 1. 0 -P3 P5+ 4 a 0.6289(4) 0.6969(3) 0.6840(7) 1. 0 -P4 P5+ 4 a 0.8756(4) 0.0310(3) 0.3182(7) 1. 0 -P5 P5+ 4 a 0.8573(4) 0.3635(3) 0.3107(7) 1. 0 -P6 P5+ 4 a 0.8617(4) 0.6986(3) 0.3065(7) 1. 0 -P7 P5+ 4 a 0.7317(4) 0.1486(3) 0.4930(7) 1. 0 -P8 P5+ 4 a 0.7688(4) 0.4848(3) 0.5121(7) 1. 0 -P9 P5+ 4 a 0.7560(4) 0.8183(3) 0.5081(7) 1. 0 -O1 O2- 4 a 0.0179(4) 0.2130(3) 0.2994(7) 1. 0 -O2 O2- 4 a 0.0501(4) 0.5353(3) 0.3342(7) 1. 0 -O3 O2- 4 a 0.0295(4) 0.8908(3) 0.3071(7) 1. 0 -O4 O2- 4 a 0.2244(4) 0.1460(3) 0.2522(7) 1. 0 -O5 O2- 4 a 0.2884(4) 0.5224(3) 0.2449(7) 1. 0 -O6 O2- 4 a 0.2246(4) 0.8110(3) 0.2562(7) 1. 0 -O7 O2- 4 a 0.0964(4) 0.1632(3) 0.0484(7) 1. 0 -O8 O2- 4 a 0.1262(4) 0.4695(3) 0.1000(7) 1. 0 -O9 O2- 4 a 0.0885 0.8295 0.0597 1. 0 -O10 O2- 4 a 0.158 0.0245 0.9706 1. 0 -O11 O2- 4 a 0.1365 0.343 0.9521 1. 0 -O12 O2- 4 a 0.1334 0.6959 0.9418 1. 0 -O13 O2- 4 a 0.3729 0.0255 0.0674 1. 0 -O14 O2- 4 a 0.3475 0.3714 0.0537 1. 0 -O15 O2- 4 a 0.3467 0.6824 0.0431 1. 0 -O16 O2- 4 a 0.3888 0.1438 0.9139 1. 0 -O17 O2- 4 a 0.4131 0.5003 0.9546 1. 0 -O18 O2- 4 a 0.3714 0.8126 0.9321 1. 0 -O19 O2- 4 a 0.4625 0.2123 0.6777 1. 0 -O20 O2- 4 a 0.4857 0.5524 0.7034 1. 0 -O21 O2- 4 a 0.4637 0.8637 0.6857 1. 0 -O22 O2- 4 a 0.225 0.0715 0.6379 1. 0 -O23 O2- 4 a 0.1584 0.3985 0.6194 1. 0 -O24 O2- 4 a 0.2157 0.734 0.6434 1. 0 -O25 O2- 4 a 0.334 0.0589 0.3747 1. 0 -O26 O2- 4 a 0.2756 0.4055 0.3627 1. 0 -O27 O2- 4 a 0.3376 0.727 0.3857 1. 0 - -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Al1 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215 -Al2 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215 -Al3 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215 -P1 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265 -P2 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265 -P3 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265 -P4 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555 -P5 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555 -P6 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555 -P7 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015 -P8 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015 -P9 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015 -O1 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267 -O2 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267 -O3 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267 -O4 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036 -O5 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036 -O6 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036 -O7 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215 -O8 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215 -O9 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215 -O10 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008 -O11 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008 -O12 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008 -O13 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715 -O14 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715 -O15 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715 -O16 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045 -O17 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045 -O18 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045 -O19 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168 -O20 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168 -O21 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168 -O22 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084 -O23 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084 -O24 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084 -O25 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199 -O26 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199 -O27 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199 -#End of data_170-ICSD - - +data_170-ICSD +#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of +#Commerce on behalf of the United States. All rights reserved. +_database_code_ICSD 170 +_audit_creation_date 1980/01/01 +_audit_update_record 2009/08/01 +_chemical_name_systematic +; +Aluminium Tris(catena-phosphate(V)) +; +_chemical_formula_structural 'Al (P O3)3' +_chemical_formula_sum 'Al1 O9 P3' +_publ_section_title +; +Crystal structure of a monoclinic form of aluminium metaphosphate, Al +(P O3)3 +; +loop_ +_citation_id +_citation_journal_abbrev +_citation_year +_citation_journal_volume +_citation_journal_issue +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Acta Crystallographica B (24,1968-38,1982)' 1976 32 * 2423 2426 ACBCAR +_publ_author_name 'van der Meer, H.' +_cell_length_a 10.423(3) +_cell_length_b 18.687(2) +_cell_length_c 9.222(1) +_cell_angle_alpha 90. +_cell_angle_beta 81.63(1) +_cell_angle_gamma 90. +_cell_volume 1777.08 +_cell_formula_units_Z 12 +_symmetry_space_group_name_H-M 'I 1 c 1' +_symmetry_Int_Tables_number 9 +_refine_ls_R_factor_all 0.057 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz + 1 'x, -y, z+1/2' + 2 'x, y, z' + 3 'x+1/2, -y+1/2, z' + 4 'x+1/2, y+1/2, z+1/2' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Al3+ 3 +O2- -2 +P5+ 5 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +Al1 Al3+ 4 a 0.5073(4) 0.0878(3) 0.0067(7) 1. 0 +Al2 Al3+ 4 a 0.5053(4) 0.4202(3) 0.0057(7) 1. 0 +Al3 Al3+ 4 a 0.4867(4) 0.7452(3) -.0072(7) 1. 0 +P1 P5+ 4 a 0.6473(4) 0.0276(3) 0.7010(7) 1. 0 +P2 P5+ 4 a 0.6310(4) 0.3646(3) 0.6889(7) 1. 0 +P3 P5+ 4 a 0.6289(4) 0.6969(3) 0.6840(7) 1. 0 +P4 P5+ 4 a 0.8756(4) 0.0310(3) 0.3182(7) 1. 0 +P5 P5+ 4 a 0.8573(4) 0.3635(3) 0.3107(7) 1. 0 +P6 P5+ 4 a 0.8617(4) 0.6986(3) 0.3065(7) 1. 0 +P7 P5+ 4 a 0.7317(4) 0.1486(3) 0.4930(7) 1. 0 +P8 P5+ 4 a 0.7688(4) 0.4848(3) 0.5121(7) 1. 0 +P9 P5+ 4 a 0.7560(4) 0.8183(3) 0.5081(7) 1. 0 +O1 O2- 4 a 0.0179(4) 0.2130(3) 0.2994(7) 1. 0 +O2 O2- 4 a 0.0501(4) 0.5353(3) 0.3342(7) 1. 0 +O3 O2- 4 a 0.0295(4) 0.8908(3) 0.3071(7) 1. 0 +O4 O2- 4 a 0.2244(4) 0.1460(3) 0.2522(7) 1. 0 +O5 O2- 4 a 0.2884(4) 0.5224(3) 0.2449(7) 1. 0 +O6 O2- 4 a 0.2246(4) 0.8110(3) 0.2562(7) 1. 0 +O7 O2- 4 a 0.0964(4) 0.1632(3) 0.0484(7) 1. 0 +O8 O2- 4 a 0.1262(4) 0.4695(3) 0.1000(7) 1. 0 +O9 O2- 4 a 0.0885 0.8295 0.0597 1. 0 +O10 O2- 4 a 0.158 0.0245 0.9706 1. 0 +O11 O2- 4 a 0.1365 0.343 0.9521 1. 0 +O12 O2- 4 a 0.1334 0.6959 0.9418 1. 0 +O13 O2- 4 a 0.3729 0.0255 0.0674 1. 0 +O14 O2- 4 a 0.3475 0.3714 0.0537 1. 0 +O15 O2- 4 a 0.3467 0.6824 0.0431 1. 0 +O16 O2- 4 a 0.3888 0.1438 0.9139 1. 0 +O17 O2- 4 a 0.4131 0.5003 0.9546 1. 0 +O18 O2- 4 a 0.3714 0.8126 0.9321 1. 0 +O19 O2- 4 a 0.4625 0.2123 0.6777 1. 0 +O20 O2- 4 a 0.4857 0.5524 0.7034 1. 0 +O21 O2- 4 a 0.4637 0.8637 0.6857 1. 0 +O22 O2- 4 a 0.225 0.0715 0.6379 1. 0 +O23 O2- 4 a 0.1584 0.3985 0.6194 1. 0 +O24 O2- 4 a 0.2157 0.734 0.6434 1. 0 +O25 O2- 4 a 0.334 0.0589 0.3747 1. 0 +O26 O2- 4 a 0.2756 0.4055 0.3627 1. 0 +O27 O2- 4 a 0.3376 0.727 0.3857 1. 0 + +loop_ +_atom_site_aniso_label +_atom_site_aniso_type_symbol +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_12 +_atom_site_aniso_U_13 +_atom_site_aniso_U_23 +Al1 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215 +Al2 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215 +Al3 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215 +P1 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265 +P2 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265 +P3 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265 +P4 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555 +P5 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555 +P6 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555 +P7 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015 +P8 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015 +P9 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015 +O1 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267 +O2 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267 +O3 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267 +O4 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036 +O5 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036 +O6 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036 +O7 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215 +O8 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215 +O9 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215 +O10 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008 +O11 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008 +O12 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008 +O13 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715 +O14 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715 +O15 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715 +O16 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045 +O17 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045 +O18 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045 +O19 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168 +O20 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168 +O21 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168 +O22 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084 +O23 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084 +O24 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084 +O25 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199 +O26 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199 +O27 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199 +#End of data_170-ICSD + + diff --git a/tests/files/srycoo.cif b/tests/files/srycoo.cif index b73dc945b02..244ee2e0185 100644 --- a/tests/files/srycoo.cif +++ b/tests/files/srycoo.cif @@ -1,83 +1,83 @@ -#### CIF created by Crystallographica 2 #### - -data_StrontiumYttriumCobaltOxide - -_audit_creation_method 'Crystallographica 2' -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_formula_units_Z 16 -_cell_length_a 7.6239 -_cell_length_b 7.6239 -_cell_length_c 15.327 -_cell_volume 890.864 -_cgraph_comments 'Crystal structure of the novel complex cobalt oxide Sr0.7 - - Y0.3 Co O2.62 - -' -_cgraph_title 'Strontium Yttrium Cobalt Oxide (0.7/0.3/1/2.62)' -_chemical_formula_sum '(Sr0.7 Y0.3) Co O2.62' -_symmetry_space_group_name_H-M 'I 4/m m m' -_symmetry_space_group_name_Hall '-I 4 2' - -loop_ - _symmetry_equiv_pos_as_xyz - 'x, y, z' - 'x+1/2, y+1/2, z+1/2' - '-x, -y, -z' - '-x+1/2, -y+1/2, -z+1/2' - '-y, x, z' - '-y+1/2, x+1/2, z+1/2' - 'y, -x, -z' - 'y+1/2, -x+1/2, -z+1/2' - '-x, -y, z' - '-x+1/2, -y+1/2, z+1/2' - 'x, y, -z' - 'x+1/2, y+1/2, -z+1/2' - 'y, -x, z' - 'y+1/2, -x+1/2, z+1/2' - '-y, x, -z' - '-y+1/2, x+1/2, -z+1/2' - 'x, -y, -z' - 'x+1/2, -y+1/2, -z+1/2' - '-x, y, z' - '-x+1/2, y+1/2, z+1/2' - '-x, y, -z' - '-x+1/2, y+1/2, -z+1/2' - 'x, -y, z' - 'x+1/2, -y+1/2, z+1/2' - 'y, x, -z' - 'y+1/2, x+1/2, -z+1/2' - '-y, -x, z' - '-y+1/2, -x+1/2, z+1/2' - '-y, -x, -z' - '-y+1/2, -x+1/2, -z+1/2' - 'y, x, z' - 'y+1/2, x+1/2, z+1/2' - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_U_iso_or_equiv - _atom_site_thermal_displace_type - _atom_site_occupancy - Sr1 Sr2+ 0 0 0.8785 0.0146916 Uiso 0.7 - Y1 Y3+ 0 0 0.8785 0.0146916 Uiso 0.3 - Sr2 Sr2+ 0 0.5 0.867 0.0102588 Uiso 0.7 - Y2 Y3+ 0 0.5 0.867 0.0102588 Uiso 0.3 - Sr3 Sr2+ 0 0 0.3503 0.00949886 Uiso 0.7 - Y3 Y3+ 0 0 0.3503 0.00949886 Uiso 0.3 - Co1 Co3+ 0.7483 0.7483 0 0.0135517 Uiso 1 - Co2 Co3+ 0.25 0.75 0.25 0.00544601 Uiso 1 - O1 O2- 0 0.2494 0.24 0.0100055 Uiso 1 - O2 O2- 0.2905 0.2905 0.1176 0.0191244 Uiso 1 - O3 O2- 0 0.7241 0 0.0227973 Uiso 1 - O4 O2- 0.387 0.5 0 0.00379954 Uiso 0.25 - -_eof - -#### End of Crystallographic Information File #### +#### CIF created by Crystallographica 2 #### + +data_StrontiumYttriumCobaltOxide + +_audit_creation_method 'Crystallographica 2' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_formula_units_Z 16 +_cell_length_a 7.6239 +_cell_length_b 7.6239 +_cell_length_c 15.327 +_cell_volume 890.864 +_cgraph_comments 'Crystal structure of the novel complex cobalt oxide Sr0.7 + + Y0.3 Co O2.62 + +' +_cgraph_title 'Strontium Yttrium Cobalt Oxide (0.7/0.3/1/2.62)' +_chemical_formula_sum '(Sr0.7 Y0.3) Co O2.62' +_symmetry_space_group_name_H-M 'I 4/m m m' +_symmetry_space_group_name_Hall '-I 4 2' + +loop_ + _symmetry_equiv_pos_as_xyz + 'x, y, z' + 'x+1/2, y+1/2, z+1/2' + '-x, -y, -z' + '-x+1/2, -y+1/2, -z+1/2' + '-y, x, z' + '-y+1/2, x+1/2, z+1/2' + 'y, -x, -z' + 'y+1/2, -x+1/2, -z+1/2' + '-x, -y, z' + '-x+1/2, -y+1/2, z+1/2' + 'x, y, -z' + 'x+1/2, y+1/2, -z+1/2' + 'y, -x, z' + 'y+1/2, -x+1/2, z+1/2' + '-y, x, -z' + '-y+1/2, x+1/2, -z+1/2' + 'x, -y, -z' + 'x+1/2, -y+1/2, -z+1/2' + '-x, y, z' + '-x+1/2, y+1/2, z+1/2' + '-x, y, -z' + '-x+1/2, y+1/2, -z+1/2' + 'x, -y, z' + 'x+1/2, -y+1/2, z+1/2' + 'y, x, -z' + 'y+1/2, x+1/2, -z+1/2' + '-y, -x, z' + '-y+1/2, -x+1/2, z+1/2' + '-y, -x, -z' + '-y+1/2, -x+1/2, -z+1/2' + 'y, x, z' + 'y+1/2, x+1/2, z+1/2' + +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_U_iso_or_equiv + _atom_site_thermal_displace_type + _atom_site_occupancy + Sr1 Sr2+ 0 0 0.8785 0.0146916 Uiso 0.7 + Y1 Y3+ 0 0 0.8785 0.0146916 Uiso 0.3 + Sr2 Sr2+ 0 0.5 0.867 0.0102588 Uiso 0.7 + Y2 Y3+ 0 0.5 0.867 0.0102588 Uiso 0.3 + Sr3 Sr2+ 0 0 0.3503 0.00949886 Uiso 0.7 + Y3 Y3+ 0 0 0.3503 0.00949886 Uiso 0.3 + Co1 Co3+ 0.7483 0.7483 0 0.0135517 Uiso 1 + Co2 Co3+ 0.25 0.75 0.25 0.00544601 Uiso 1 + O1 O2- 0 0.2494 0.24 0.0100055 Uiso 1 + O2 O2- 0.2905 0.2905 0.1176 0.0191244 Uiso 1 + O3 O2- 0 0.7241 0 0.0227973 Uiso 1 + O4 O2- 0.387 0.5 0 0.00379954 Uiso 0.25 + +_eof + +#### End of Crystallographic Information File #### diff --git a/tests/files/surface_tests/icsd_TeI.cif b/tests/files/surface_tests/icsd_TeI.cif index 287bf7b6dc6..c54b8a5d40d 100644 --- a/tests/files/surface_tests/icsd_TeI.cif +++ b/tests/files/surface_tests/icsd_TeI.cif @@ -1,84 +1,84 @@ - -#(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved. -data_109-ICSD -_database_code_ICSD 109 -_audit_creation_date 1980-01-01 -_audit_update_record 2011-08-01 -_chemical_name_systematic 'Tellurium iodide (1/1) - alpha' -_chemical_formula_structural 'Te I' -_chemical_formula_sum 'I1 Te1' -_exptl_crystal_density_diffrn 5.49 -_publ_section_title 'Zur Kenntnis der Subhalogenide des Tellurs' -loop_ -_citation_id -_citation_journal_full -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)' 1976 -422 17 38 ZAACAB -loop_ -_publ_author_name -'Kniep, R.' -'Mootz, D.' -'Rabenau, A.' -_cell_length_a 9.958(3) -_cell_length_b 7.992(2) -_cell_length_c 8.212(4) -_cell_angle_alpha 104.37(11) -_cell_angle_beta 90.13(4) -_cell_angle_gamma 102.89(7) -_cell_volume 615.99 -_cell_formula_units_Z 8 -_symmetry_space_group_name_H-M 'P -1' -_symmetry_Int_Tables_number 2 -_refine_ls_R_factor_all 0.06 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 '-x, -y, -z' -2 'x, y, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Te1+ 1 -I1- -1 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -_atom_site_attached_hydrogens -Te1 Te1+ 2 i 0.19346(7) 0.50486(12) 0.50438(11) . 1. 0 -Te2 Te1+ 2 i 0.19005(8) 0.23142(13) 0.68554(12) . 1. 0 -Te3 Te1+ 2 i 0.28874(8) 0.77280(13) 0.81519(11) . 1. 0 -Te4 Te1+ 2 i 0.20012(8) 0.50105(13) 0.97882(11) . 1. 0 -I1 I1- 2 i 0.06734(8) 0.20027(13) 0.18989(12) . 1. 0 -I2 I1- 2 i 0.17132(8) 0.80236(13) 0.34297(12) . 1. 0 -I3 I1- 2 i 0.56670(8) 0.78853(14) 0.81927(12) . 1. 0 -I4 I1- 2 i 0.46158(9) 0.21294(14) 0.68258(12) . 1. 0 -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Te1 Te1+ 0.0144 0.0204 0.0201 0.0042 0.0031 0.004 -Te2 Te1+ 0.0215 0.0144 0.0225 0.0032 0.0045 0.0026 -Te3 Te1+ 0.0197 0.0146 0.0227 0.0017 0.0019 0.0017 -Te4 Te1+ 0.0194 0.0205 0.0196 0.0044 0.003 0.0035 -I1 I1- 0.0241 0.0193 0.0277 0.0027 0.0012 0.002 -I2 I1- 0.0247 0.0182 0.0269 0.0036 0.0034 0.0055 -I3 I1- 0.0202 0.0283 0.0264 0.0041 0.0029 0.0057 -I4 I1- 0.0244 0.032 0.0272 0.0118 0.005 0.0065 + +#(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved. +data_109-ICSD +_database_code_ICSD 109 +_audit_creation_date 1980-01-01 +_audit_update_record 2011-08-01 +_chemical_name_systematic 'Tellurium iodide (1/1) - alpha' +_chemical_formula_structural 'Te I' +_chemical_formula_sum 'I1 Te1' +_exptl_crystal_density_diffrn 5.49 +_publ_section_title 'Zur Kenntnis der Subhalogenide des Tellurs' +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)' 1976 +422 17 38 ZAACAB +loop_ +_publ_author_name +'Kniep, R.' +'Mootz, D.' +'Rabenau, A.' +_cell_length_a 9.958(3) +_cell_length_b 7.992(2) +_cell_length_c 8.212(4) +_cell_angle_alpha 104.37(11) +_cell_angle_beta 90.13(4) +_cell_angle_gamma 102.89(7) +_cell_volume 615.99 +_cell_formula_units_Z 8 +_symmetry_space_group_name_H-M 'P -1' +_symmetry_Int_Tables_number 2 +_refine_ls_R_factor_all 0.06 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 '-x, -y, -z' +2 'x, y, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Te1+ 1 +I1- -1 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +Te1 Te1+ 2 i 0.19346(7) 0.50486(12) 0.50438(11) . 1. 0 +Te2 Te1+ 2 i 0.19005(8) 0.23142(13) 0.68554(12) . 1. 0 +Te3 Te1+ 2 i 0.28874(8) 0.77280(13) 0.81519(11) . 1. 0 +Te4 Te1+ 2 i 0.20012(8) 0.50105(13) 0.97882(11) . 1. 0 +I1 I1- 2 i 0.06734(8) 0.20027(13) 0.18989(12) . 1. 0 +I2 I1- 2 i 0.17132(8) 0.80236(13) 0.34297(12) . 1. 0 +I3 I1- 2 i 0.56670(8) 0.78853(14) 0.81927(12) . 1. 0 +I4 I1- 2 i 0.46158(9) 0.21294(14) 0.68258(12) . 1. 0 +loop_ +_atom_site_aniso_label +_atom_site_aniso_type_symbol +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_12 +_atom_site_aniso_U_13 +_atom_site_aniso_U_23 +Te1 Te1+ 0.0144 0.0204 0.0201 0.0042 0.0031 0.004 +Te2 Te1+ 0.0215 0.0144 0.0225 0.0032 0.0045 0.0026 +Te3 Te1+ 0.0197 0.0146 0.0227 0.0017 0.0019 0.0017 +Te4 Te1+ 0.0194 0.0205 0.0196 0.0044 0.003 0.0035 +I1 I1- 0.0241 0.0193 0.0277 0.0027 0.0012 0.002 +I2 I1- 0.0247 0.0182 0.0269 0.0036 0.0034 0.0055 +I3 I1- 0.0202 0.0283 0.0264 0.0041 0.0029 0.0057 +I4 I1- 0.0244 0.032 0.0272 0.0118 0.005 0.0065 #End of TTdata_109-ICSD \ No newline at end of file diff --git a/tests/files/surface_tests/icsd_batio3.cif b/tests/files/surface_tests/icsd_batio3.cif index 3fe822d1d01..a55ef86f27c 100644 --- a/tests/files/surface_tests/icsd_batio3.cif +++ b/tests/files/surface_tests/icsd_batio3.cif @@ -1,121 +1,121 @@ - -#(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved. -data_67518-ICSD -_database_code_ICSD 67518 -_audit_creation_date 1993-08-22 -_chemical_name_systematic 'Barium titanate' -_chemical_formula_structural 'Ba (Ti O3)' -_chemical_formula_sum 'Ba1 O3 Ti1' -_chemical_name_structure_type CaTiO3 -_exptl_crystal_density_diffrn 6.02 -_publ_section_title -'Structural Parameters and Electron Difference density in BaTiO3' -loop_ -_citation_id -_citation_journal_full -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Acta Crystallographica, Section B: Structural Science' 1992 48 764 769 -ASBSDK -loop_ -_publ_author_name -'Buttner, R.H.' -'Maslen, E.N.' -_cell_length_a 4.006(2) -_cell_length_b 4.006(2) -_cell_length_c 4.006(2) -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 90. -_cell_volume 64.29 -_cell_formula_units_Z 1 -_symmetry_space_group_name_H-M 'P m -3 m' -_symmetry_Int_Tables_number 221 -_refine_ls_R_factor_all 0.01 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 'z, y, -x' -2 'y, x, -z' -3 'x, z, -y' -4 'z, x, -y' -5 'y, z, -x' -6 'x, y, -z' -7 'z, -y, x' -8 'y, -x, z' -9 'x, -z, y' -10 'z, -x, y' -11 'y, -z, x' -12 'x, -y, z' -13 '-z, y, x' -14 '-y, x, z' -15 '-x, z, y' -16 '-z, x, y' -17 '-y, z, x' -18 '-x, y, z' -19 '-z, -y, -x' -20 '-y, -x, -z' -21 '-x, -z, -y' -22 '-z, -x, -y' -23 '-y, -z, -x' -24 '-x, -y, -z' -25 '-z, -y, x' -26 '-y, -x, z' -27 '-x, -z, y' -28 '-z, -x, y' -29 '-y, -z, x' -30 '-x, -y, z' -31 '-z, y, -x' -32 '-y, x, -z' -33 '-x, z, -y' -34 '-z, x, -y' -35 '-y, z, -x' -36 '-x, y, -z' -37 'z, -y, -x' -38 'y, -x, -z' -39 'x, -z, -y' -40 'z, -x, -y' -41 'y, -z, -x' -42 'x, -y, -z' -43 'z, y, x' -44 'y, x, z' -45 'x, z, y' -46 'z, x, y' -47 'y, z, x' -48 'x, y, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Ba2+ 2 -Ti4+ 4 -O2- -2 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -_atom_site_attached_hydrogens -Ba1 Ba2+ 1 a 0 0 0 . 1. 0 -Ti1 Ti4+ 1 b 0.5 0.5 0.5 . 1. 0 -O1 O2- 3 c 0.5 0.5 0 . 1. 0 -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ba1 Ba2+ 0.00541(9) 0.00541(9) 0.00541(9) 0 0 0 -Ti1 Ti4+ 0.00880(17) 0.00880(17) 0.00880(17) 0 0 0 -O1 O2- 0.00704(47) 0.00704(47) 0.00724(74) 0 0 0 + +#(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved. +data_67518-ICSD +_database_code_ICSD 67518 +_audit_creation_date 1993-08-22 +_chemical_name_systematic 'Barium titanate' +_chemical_formula_structural 'Ba (Ti O3)' +_chemical_formula_sum 'Ba1 O3 Ti1' +_chemical_name_structure_type CaTiO3 +_exptl_crystal_density_diffrn 6.02 +_publ_section_title +'Structural Parameters and Electron Difference density in BaTiO3' +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Acta Crystallographica, Section B: Structural Science' 1992 48 764 769 +ASBSDK +loop_ +_publ_author_name +'Buttner, R.H.' +'Maslen, E.N.' +_cell_length_a 4.006(2) +_cell_length_b 4.006(2) +_cell_length_c 4.006(2) +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 64.29 +_cell_formula_units_Z 1 +_symmetry_space_group_name_H-M 'P m -3 m' +_symmetry_Int_Tables_number 221 +_refine_ls_R_factor_all 0.01 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 'z, y, -x' +2 'y, x, -z' +3 'x, z, -y' +4 'z, x, -y' +5 'y, z, -x' +6 'x, y, -z' +7 'z, -y, x' +8 'y, -x, z' +9 'x, -z, y' +10 'z, -x, y' +11 'y, -z, x' +12 'x, -y, z' +13 '-z, y, x' +14 '-y, x, z' +15 '-x, z, y' +16 '-z, x, y' +17 '-y, z, x' +18 '-x, y, z' +19 '-z, -y, -x' +20 '-y, -x, -z' +21 '-x, -z, -y' +22 '-z, -x, -y' +23 '-y, -z, -x' +24 '-x, -y, -z' +25 '-z, -y, x' +26 '-y, -x, z' +27 '-x, -z, y' +28 '-z, -x, y' +29 '-y, -z, x' +30 '-x, -y, z' +31 '-z, y, -x' +32 '-y, x, -z' +33 '-x, z, -y' +34 '-z, x, -y' +35 '-y, z, -x' +36 '-x, y, -z' +37 'z, -y, -x' +38 'y, -x, -z' +39 'x, -z, -y' +40 'z, -x, -y' +41 'y, -z, -x' +42 'x, -y, -z' +43 'z, y, x' +44 'y, x, z' +45 'x, z, y' +46 'z, x, y' +47 'y, z, x' +48 'x, y, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Ba2+ 2 +Ti4+ 4 +O2- -2 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +Ba1 Ba2+ 1 a 0 0 0 . 1. 0 +Ti1 Ti4+ 1 b 0.5 0.5 0.5 . 1. 0 +O1 O2- 3 c 0.5 0.5 0 . 1. 0 +loop_ +_atom_site_aniso_label +_atom_site_aniso_type_symbol +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_12 +_atom_site_aniso_U_13 +_atom_site_aniso_U_23 +Ba1 Ba2+ 0.00541(9) 0.00541(9) 0.00541(9) 0 0 0 +Ti1 Ti4+ 0.00880(17) 0.00880(17) 0.00880(17) 0 0 0 +O1 O2- 0.00704(47) 0.00704(47) 0.00724(74) 0 0 0 #End of TTdata_67518-ICSD \ No newline at end of file From fc95d6560b7a9643695b4bbb1cf4d10217e3fb74 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Sat, 16 Sep 2023 16:50:12 -0700 Subject: [PATCH 17/23] gzip pymatgen/analysis/fstar/neutron_factors.csv --- pymatgen/analysis/fstar/fstar.py | 4 +- pymatgen/analysis/fstar/neutron_factors.csv | 373 ------------------ .../analysis/fstar/neutron_factors.csv.gz | Bin 0 -> 6083 bytes 3 files changed, 2 insertions(+), 375 deletions(-) delete mode 100644 pymatgen/analysis/fstar/neutron_factors.csv create mode 100644 pymatgen/analysis/fstar/neutron_factors.csv.gz diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index d2d84f2a07e..1db1f00ab83 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -20,8 +20,8 @@ from pymatgen.core.structure import Structure # Load in the neutron form factors -with open(os.path.join(os.path.dirname(__file__), "neutron_factors.csv")) as f: - NEUTRON_SCATTER_DF = pd.read_csv(f) +with open(f"{os.path.dirname(__file__)}/neutron_factors.csv.gz") as csv_file: + NEUTRON_SCATTER_DF = pd.read_csv(csv_file) # from http://www.ccp14.ac.uk/ccp/web-mirrors/neutrons/n-scatter/n-lengths/LIST~1.HTM diff --git a/pymatgen/analysis/fstar/neutron_factors.csv b/pymatgen/analysis/fstar/neutron_factors.csv deleted file mode 100644 index be407574c47..00000000000 --- a/pymatgen/analysis/fstar/neutron_factors.csv +++ /dev/null @@ -1,373 +0,0 @@ -Isotope,conc,Coh b,Inc b,Coh xs,Inc xs,Scatt xs,Abs xs -H,,-3.739,,1.7568,80.26,82.02,0.3326 -1H,99.985,-3.7406,25.274,1.7583,80.27,82.03,0.3326 -2H,0.015,6.671,4.04,5.592,2.05,7.64,0.000519 -3H,(12.32 a),4.792,-1.04,2.89,0.14,3.03,0 -He,,,,1.34,0,1.34,0.00747 -3He,0.00014,5.74-1.483i,-2.5+2.568i,4.42,1.6,6,5333.(7.) -4He,99.99986,3.26,0,1.34,0,1.34,0 -Li,,-1.9,,0.454,0.92,1.37,70.5 -6Li,7.5,2.00-0.261i,-1.89+0.26i,0.51,0.46,0.97,940.(4.) -7Li,92.5,-2.22,-2.49,0.619,0.78,1.4,0.0454 -Be,100,7.79,0.12,7.63,0.0018,7.63,0.0076 -B,,5.30-0.213i,,3.54,1.7,5.24,767.(8.) -10B,20,-0.1-1.066i,-4.7+1.231i,0.144,3,3.1,3835.(9.) -11B,80,6.65,-1.3,5.56,0.21,5.77,0.0055 -C,,6.646,,5.551,0.001,5.551,0.0035 -12C,98.9,6.6511,0,5.559,0,5.559,0.00353 -13C,1.1,6.19,-0.52,4.81,0.034,4.84,0.00137 -N,,9.36,,11.01,0.5,11.51,1.9 -14N,99.63,9.37,2,11.03,0.5,11.53,1.91 -15N,0.37,6.44,-0.02,5.21,0.00005,5.21,0.000024 -O,,5.803,,4.232,0.0008,4.232,0.00019 -16O,99.762,5.803,0,4.232,0,4.232,0.0001 -17O,0.038,5.78,0.18,4.2,0.004,4.2,0.236 -18O,0.2,5.84,0,4.29,0,4.29,0.00016 -F,100,5.654,-0.082,4.017,0.0008,4.018,0.0096 -Ne,,4.566,,2.62,0.008,2.628,0.039 -20Ne,90.51,4.631,0,2.695,0,2.695,0.036 -21Ne,0.27,6.66,(+/-)0.6,5.6,0.05,5.7,0.67 -22Ne,9.22,3.87,0,1.88,0,1.88,0.046 -Na,100,3.63,3.59,1.66,1.62,3.28,0.53 -Mg,,5.375,,3.631,0.08,3.71,0.063 -24Mg,78.99,5.66,0,4.03,0,4.03,0.05 -25Mg,10,3.62,1.48,1.65,0.28,1.93,0.19 -26Mg,11.01,4.89,0,3,0,3,0.0382 -Al,100,3.449,0.256,1.495,0.0082,1.503,0.231 -Si,,4.1491,,2.163,0.004,2.167,0.171 -28Si,92.23,4.107,0,2.12,0,2.12,0.177 -29Si,4.67,4.7,0.09,2.78,0.001,2.78,0.101 -30Si,3.1,4.58,0,2.64,0,2.64,0.107 -P,100,5.13,0.2,3.307,0.005,3.312,0.172 -S,,2.847,,1.0186,0.007,1.026,0.53 -32S,95.02,2.804,0,0.988,0,0.988,0.54 -33S,0.75,4.74,1.5,2.8,0.3,3.1,0.54 -34S,4.21,3.48,0,1.52,0,1.52,0.227 -36S,0.02,3.(1.),0,1.1,0,1.1,0.15 -Cl,,9.577,,11.5257,5.3,16.8,33.5 -35Cl,75.77,11.65,6.1,17.06,4.7,21.8,44.1 -37Cl,24.23,3.08,0.1,1.19,0.001,1.19,0.433 -Ar,,1.909,,0.458,0.225,0.683,0.675 -36Ar,0.337,24.9,0,77.9,0,77.9,5.2 -38Ar,0.063,3.5,0,1.5(3.1),0,1.5(3.1),0.8 -40Ar,99.6,1.83,0,0.421,0,0.421,0.66 -K,,3.67,,1.69,0.27,1.96,2.1 -39K,93.258,3.74,1.4,1.76,0.25,2.01,2.1 -40K,0.012,3.(1.),,1.1,0.5,1.6,35.(8.) -41K,6.73,2.69,1.5,0.91,0.3,1.2,1.46 -Ca,,4.7,,2.78,0.05,2.83,0.43 -40Ca,96.941,4.8,0,2.9,0,2.9,0.41 -42Ca,0.647,3.36,0,1.42,0,1.42,0.68 -43Ca,0.135,-1.56,,0.31,0.5,0.8,6.2 -44Ca,2.086,1.42,0,0.25,0,0.25,0.88 -46Ca,0.004,3.6,0,1.6,0,1.6,0.74 -48Ca,0.187,0.39,0,0.019,0,0.019,1.09 -Sc,100,12.29,-6,19,4.5,23.5,27.5 -Ti,,-3.438,,1.485,2.87,4.35,6.09 -46Ti,8.2,4.93,0,3.05,0,3.05,0.59 -47Ti,7.4,3.63,-3.5,1.66,1.5,3.2,1.7 -48Ti,73.8,-6.08,0,4.65,0,4.65,7.84 -49Ti,5.4,1.04,5.1,0.14,3.3,3.4,2.2 -50Ti,5.2,6.18,0,4.8,0,4.8,0.179 -V,,-0.3824,,0.0184,5.08,5.1,5.08 -50V,0.25,7.6,,7.3(1.1),0.5,7.8(1.0),60.(40.) -51V,99.75,-0.402,6.35,0.0203,5.07,5.09,4.9 -Cr,,3.635,,1.66,1.83,3.49,3.05 -50Cr,4.35,-4.5,0,2.54,0,2.54,15.8 -52Cr,83.79,4.92,0,3.042,0,3.042,0.76 -53Cr,9.5,-4.2,6.87,2.22,5.93,8.15,18.1(1.5) -54Cr,2.36,4.55,0,2.6,0,2.6,0.36 -Mn,100,-3.73,1.79,1.75,0.4,2.15,13.3 -Fe,,9.45,,11.22,0.4,11.62,2.56 -54Fe,5.8,4.2,0,2.2,0,2.2,2.25 -56Fe,91.7,9.94,0,12.42,0,12.42,2.59 -57Fe,2.2,2.3,,0.66,0.3,1,2.48 -58Fe,0.3,15.(7.),0,28,0,28.(26.),1.28 -Co,100,2.49,-6.2,0.779,4.8,5.6,37.18 -Ni,,10.3,,13.3,5.2,18.5,4.49 -58Ni,68.27,14.4,0,26.1,0,26.1,4.6 -60Ni,26.1,2.8,0,0.99,0,0.99,2.9 -61Ni,1.13,7.6,(+/-)3.9,7.26,1.9,9.2,2.5 -62Ni,3.59,-8.7,0,9.5,0,9.5,14.5 -64Ni,0.91,-0.37,0,0.017,0,0.017,1.52 -Cu,,7.718,,7.485,0.55,8.03,3.78 -63Cu,69.17,6.43,0.22,5.2,0.006,5.2,4.5 -65Cu,30.83,10.61,1.79,14.1,0.4,14.5,2.17 -Zn,,5.68,,4.054,0.077,4.131,1.11 -64Zn,48.6,5.22,0,3.42,0,3.42,0.93 -66Zn,27.9,5.97,0,4.48,0,4.48,0.62 -67Zn,4.1,7.56,-1.5,7.18,0.28,7.46,6.8 -68Zn,18.8,6.03,0,4.57,0,4.57,1.1 -70Zn,0.6,6.(1.),0,4.5,0,4.5(1.5),0.092 -Ga,,7.288,,6.675,0.16,6.83,2.75 -69Ga,60.1,7.88,-0.85,7.8,0.091,7.89,2.18 -71Ga,39.9,6.4,-0.82,5.15,0.084,5.23,3.61 -Ge,,8.185,,8.42,0.18,8.6,2.2 -70Ge,20.5,10,0,12.6,0,12.6,3 -72Ge,27.4,8.51,0,9.1,0,9.1,0.8 -73Ge,7.8,5.02,3.4,3.17,1.5,4.7,15.1 -74Ge,36.5,7.58,0,7.2,0,7.2,0.4 -76Ge,7.8,8.2,0,8.(3.),0,8.(3.),0.16 -As,100,6.58,-0.69,5.44,0.06,5.5,4.5 -Se,,7.97,,7.98,0.32,8.3,11.7 -74Se,0.9,0.8,0,0.1,0,0.1,51.8(1.2) -76Se,9,12.2,0,18.7,0,18.7,85.(7.) -77Se,7.6,8.25,(+/-)0.6(1.6),8.6,0.05,8.65,42.(4.) -78Se,23.5,8.24,0,8.5,0,8.5,0.43 -80Se,49.6,7.48,0,7.03,0,7.03,0.61 -82Se,9.4,6.34,0,5.05,0,5.05,0.044 -Br,,6.795,,5.8,0.1,5.9,6.9 -79Br,50.69,6.8,-1.1,5.81,0.15,5.96,11 -81Br,49.31,6.79,0.6,5.79,0.05,5.84,2.7 -Kr,,7.81,,7.67,0.01,7.68,25.(1.) -78Kr,0.35,,0,,0,,6.4 -80Kr,2.25,,0,,0,,11.8 -82Kr,11.6,,0,,0,,29.(20.) -83Kr,11.5,,,,,,185.(30.) -84Kr,57,,0,,0,6.6,0.113 -86Kr,17.3,8.1,0,8.2,0,8.2,0.003 -Rb,,7.09,,6.32,0.5,6.8,0.38 -85Rb,72.17,7.03,,6.2,0.5,6.7,0.48 -87Rb,27.83,7.23,,6.6,0.5,7.1,0.12 -Sr,,7.02,,6.19,0.06,6.25,1.28 -84Sr,0.56,7.(1.),0,6.(2.),0,6.(2.),0.87 -86Sr,9.86,5.67,0,4.04,0,4.04,1.04 -87Sr,7,7.4,,6.88,0.5,7.4,16.(3.) -88Sr,82.58,7.15,0,6.42,0,6.42,0.058 -Y,100,7.75,1.1,7.55,0.15,7.7,1.28 -Zr,,7.16,,6.44,0.02,6.46,0.185 -90Zr,51.45,6.4,0,5.1,0,5.1,0.011 -91Zr,11.32,8.7,-1.08,9.5,0.15,9.7,1.17 -92Zr,17.19,7.4,0,6.9,0,6.9,0.22 -94Zr,17.28,8.2,0,8.4,0,8.4,0.0499 -96Zr,2.76,5.5,0,3.8,0,3.8,0.0229 -Nb,100,7.054,-0.139,6.253,0.0024,6.255,1.15 -Mo,,6.715,,5.67,0.04,5.71,2.48 -92Mo,14.84,6.91,0,6,0,6,0.019 -94Mo,9.25,6.8,0,5.81,0,5.81,0.015 -95Mo,15.92,6.91,,6,0.5,6.5,13.1 -96Mo,16.68,6.2,0,4.83,0,4.83,0.5 -97Mo,9.55,7.24,,6.59,0.5,7.1,2.5 -98Mo,24.13,6.58,0,5.44,0,5.44,0.127 -100Mo,9.63,6.73,0,5.69,0,5.69,0.4 -Tc,(2.3E5 a),6.8,,5.8,0.5,6.3,20.(1.) -Ru,,7.03,,6.21,0.4,6.6,2.56 -96Ru,5.5,,0,,0,,0.28 -98Ru,1.9,,0,,0,,<8. -99Ru,12.7,,,,,,6.9(1.0) -100Ru,12.6,,0,,0,,4.8 -101Ru,17,,,,,,3.3 -102Ru,31.6,,0,,0,144.8,1.17 -104Ru,18.7,,0,,0,4.483,0.31 -Rh,100,5.88,,4.34,0.3,4.6,144.8 -Pd,,5.91,,4.39,0.093,4.48,6.9 -102Pd,1.02,7.7(7),0,7.5(1.4),0,7.5(1.4),3.4 -104Pd,11.14,7.7(7),0,7.5(1.4),0,7.5(1.4),0.6 -105Pd,22.33,5.5,-2.6(1.6),3.8,0.8,4.6(1.1),20.(3.) -106Pd,27.33,6.4,0,5.1,0,5.1,0.304 -108Pd,26.46,4.1,0,2.1,0,2.1,8.55 -110Pd,11.72,7.7(7),0,7.5(1.4),0,7.5(1.4),0.226 -Ag,,5.922,,4.407,0.58,4.99,63.3 -107Ag,51.83,7.555,1,7.17,0.13,7.3,37.6(1.2) -109Ag,48.17,4.165,-1.6,2.18,0.32,2.5,91.0(1.0) -Cd,,4.87-0.70i,,3.04,3.46,6.5,2520.(50.) -106Cd,1.25,5.(2.),0,3.1,0,3.1(2.5),1 -108Cd,0.89,5.4,0,3.7,0,3.7,1.1 -110Cd,12.51,5.9,0,4.4,0,4.4,11 -111Cd,12.81,6.5,,5.3,0.3,5.6,24 -112Cd,24.13,6.4,0,5.1,0,5.1,2.2 -113Cd,12.22,-8.0-5.73i,,12.1,0.3,12.4,20600.(400.) -114Cd,28.72,7.5,0,7.1,0,7.1,0.34 -116Cd,7.47,6.3,0,5,0,5,0.075 -In,,4.065-0.0539i,,2.08,0.54,2.62,193.8(1.5) -113In,4.3,5.39,(+/-)0.017,3.65,0.000037,3.65,12.0(1.1) -115In,95.7,4.01-0.0562i,-2.1,2.02,0.55,2.57,202.(2.) -Sn,,6.225,,4.871,0.022,4.892,0.626 -112Sn,1,6.(1.),0,4.5(1.5),0,4.5(1.5),1 -114Sn,0.7,6.2,0,4.8,0,4.8,0.114 -115Sn,0.4,6.(1.),,4.5(1.5),0.3,4.8(1.5),30.(7.) -116Sn,14.7,5.93,0,4.42,0,4.42,0.14 -117Sn,7.7,6.48,,5.28,0.3,5.6,2.3 -118Sn,24.3,6.07,0,4.63,0,4.63,0.22 -119Sn,8.6,6.12,,4.71,0.3,5,2.2 -120Sn,32.4,6.49,0,5.29,0,5.29,0.14 -122Sn,4.6,5.74,0,4.14,0,4.14,0.18 -124Sn,5.6,5.97,0,4.48,0,4.48,0.133 -Sb,,5.57,,3.9,0.007,3.9,4.91 -121Sb,57.3,5.71,-0.05,4.1,0.0003,4.1,5.75 -123Sb,42.7,5.38,-0.1,3.64,0.001,3.64,3.8 -Te,,5.8,,4.23,0.09,4.32,4.7 -120Te,0.096,5.3,0,3.5,0,3.5,2.3 -122Te,2.6,3.8,0,1.8,0,1.8,3.4 -123Te,0.908,-0.05-0.116i,-2.04,0.002,0.52,0.52,418.(30.) -124Te,4.816,7.96,0,8,0,8,6.8(1.3) -125Te,7.14,5.02,-0.26,3.17,0.008,3.18,1.55 -126Te,18.95,5.56,0,3.88,0,3.88,1.04 -128Te,31.69,5.89,0,4.36,0,4.36,0.215 -130Te,33.8,6.02,0,4.55,0,4.55,0.29 -I,100,5.28,1.58,3.5,0.31,3.81,6.15 -Xe,,4.92,3.04,2.96,0,,23.9(1.2) -124Xe,0.1,,0,,0,,165.(20.) -126Xe,0.09,,0,,0,,3.5 -128Xe,1.91,,0,,0,,<8 -129Xe,26.4,,,,,,21.(5.) -130Xe,4.1,,0,,0,,<26. -131Xe,21.2,,,,,,85.(10.) -132Xe,26.9,,0,,0,,0.45 -134Xe,10.4,,0,,0,,0.265 -136Xe,8.9,,0,,0,,0.26 -Cs,100,5.42,1.29,3.69,0.21,3.9,29.0(1.5) -Ba,,5.07,,3.23,0.15,3.38,1.1 -130Ba,0.11,-3.6,0,1.6,0,1.6,30.(5.) -132Ba,0.1,7.8,0,7.6,0,7.6,7 -134Ba,2.42,5.7,0,4.08,0,4.08,2.0(1.6) -135Ba,6.59,4.67,,2.74,0.5,3.2,5.8 -136Ba,7.85,4.91,0,3.03,0,3.03,0.68 -137Ba,11.23,6.83,,5.86,0.5,6.4,3.6 -138Ba,71.7,4.84,0,2.94,0,2.94,0.27 -La,,8.24,,8.53,1.13,9.66,8.97 -138La,0.09,8.(2.),,8.(4.),0.5,8.5(4.0),57.(6.) -139La,99.91,8.24,3,8.53,1.13,9.66,8.93 -Ce,,4.84,,2.94,0.001,2.94,0.63 -136Ce,0.19,5.8,0,4.23,0,4.23,7.3(1.5) -138Ce,0.25,6.7,0,5.64,0,5.64,1.1 -140Ce,88.48,4.84,0,2.94,0,2.94,0.57 -142Ce,11.08,4.75,0,2.84,0,2.84,0.95 -Pr,100,4.58,-0.35,2.64,0.015,2.66,11.5 -Nd,,7.69,,7.43,9.2,16.6,50.5(1.2) -142Nd,27.16,7.7,0,7.5,0,7.5,18.7 -143Nd,12.18,14.(2.),(+/-)21.(1.),25.(7.),55.(7.),80.(2.),337.(10.) -144Nd,23.8,2.8,0,1,0,1,3.6 -145Nd,8.29,14.(2.),,25.(7.),5.(5.),30.(9.),42.(2.) -146Nd,17.19,8.7,0,9.5,0,9.5,1.4 -148Nd,5.75,5.7,0,4.1,0,4.1,2.5 -150Nd,5.63,5.3,0,3.5,0,3.5,1.2 -Pm,(2.62 a),12.6,(+/-)3.2(2.5),20.0(1.3),1.3(2.0),21.3(1.5),168.4(3.5) -Sm,,0.80-1.65i,,0.422,39.(3.),39.(3.),5922.(56.) -144Sm,3.1,-3.(4.),0,1.(3.),0,1.(3.),0.7 -147Sm,15.1,14.(3.),(+/-)11.(7.),25.(11.),143(19.),39.(16.),57.(3.) -148Sm,11.3,-3.(4.),0,1.(3.),0,1.(3.),2.4 -149Sm,13.9,-19.2-11.7i,(+/-)31.4-10.3i,63.5,137.(5.),200.(5.),42080.(400.) -150Sm,7.4,14.(3.),0,25.(11.),0,25.(11.),104.(4.) -152Sm,26.6,-5,0,3.1,0,3.1,206.(6.) -154Sm,22.6,9.3,0,11.(2.),0,11.(2.),8.4 -Eu,,7.22-1.26i,,6.57,2.5,9.2,4530.(40.) -151Eu,47.8,6.13-2.53i,(+/-)4.5-2.14i,5.5,3.1,8.6,9100.(100.) -153Eu,52.2,8.22,(+/-)3.2,8.5,1.3,9.8,312.(7.) -Gd,,6.5-13.82i,,29.3,151.(2.),180.(2.),49700.(125.) -152Gd,0.2,10.(3.),0,13.(8.),0,13.(8.),735.(20.) -154Gd,2.1,10.(3.),0,13.(8.),0,13.(8.),85.(12.) -155Gd,14.8,6.0-17.0i,(+/-)5.(5.)-13.16i,40.8,25.(6.),66.(6.),61100.(400.) -156Gd,20.6,6.3,0,5,0,5,1.5(1.2) -157Gd,15.7,-1.14-71.9i,(+/-)5.(5.)-55.8i,650.(4.),394.(7.),1044.(8.),259000.(700.) -158Gd,24.8,9.(2.),0,10.(5.),0,10.(5.),2.2 -160Gd,21.8,9.15,0,10.52,0,10.52,0.77 -Tb,100,7.38,-0.17,6.84,0.004,6.84,23.4 -Dy,,16.9-0.276i,,35.9,54.4(1.2),90.3,994.(13.) -156Dy,0.06,6.1,0,4.7,0,4.7,33.(3.) -158Dy,0.1,6.(4.),0,5.(6.),0,5.(6.),43.(6.) -160Dy,2.34,6.7,0,5.6,0,5.6,56.(5.) -161Dy,19,10.3,(+/-)4.9,13.3,3.(1.),16.(1.),600.(25.) -162Dy,25.5,-1.4,0,0.25,0,0.25,194.(10.) -163Dy,24.9,5,1.3,3.1,0.21,3.3,124.(7.) -164Dy,28.1,49.4-0.79i,0,307.(3.),0,307.(3.),2840.(40.) -Ho,100,8.01,-1.7,8.06,0.36,8.42,64.7(1.2) -Er,,7.79,,7.63,1.1,8.7,159.(4.) -162Er,0.14,8.8,0,9.7,0,9.7,19.(2.) -164Er,1.56,8.2,0,8.4,0,8.4,13.(2.) -166Er,33.4,10.6,0,14.1,0,14.1,19.6(1.5) -167Er,22.9,3,1,1.1,0.13,1.2,659.(16.) -168Er,27.1,7.4,0,6.9,0,6.9,2.74 -170Er,14.9,9.6,0,11.6,0,11.6(1.2),5.8 -Tm,100,7.07,0.9,6.28,0.1,6.38,100.(2.) -Yb,,12.43,,19.42,4,23.4,34.8 -168Yb,0.14,-4.07-0.62i,0,2.13,0,2.13,2230.(40.) -170Yb,3.06,6.77,0,5.8,0,5.8,11.4(1.0) -171Yb,14.3,9.66,-5.59,11.7,3.9,15.6,48.6(2.5) -172Yb,21.9,9.43,0,11.2,0,11.2,0.8 -173Yb,16.1,9.56,-5.3,11.5,3.5,15,17.1(1.3) -174Yb,31.8,19.3,0,46.8,0,46.8,69.4(5.0) -176Yb,12.7,8.72,0,9.6,0,9.6,2.85 -Lu,,7.21,,6.53,0.7,7.2,74.(2.) -175Lu,97.39,7.24,(+/-)2.2,6.59,0.6,7.2,21.(3.) -176Lu,2.61,6.1-0.57i,(+/-)3.0+0.61i,4.7,1.2,5.9,2065.(35.) -Hf,,7.7,,7.6,2.6,10.2,104.1 -174Hf,0.2,10.9(1.1),0,15.(3.),0,15.(3.),561.(35.) -176Hf,5.2,6.61,0,5.5,0,5.5,23.5(3.1) -177Hf,18.6,0.8(1.0),(+/-)0.9(1.3),0.1,0.1,0.2,373.(10.) -178Hf,27.1,5.9,0,4.4,0,4.4,84.(4.) -179Hf,13.7,7.46,(+/-)1.06,7,0.14,7.1,41.(3.) -180Hf,35.2,13.2,0,21.9,0,21.9(1.0),13.04 -Ta,,6.91,,6,0.01,6.01,20.6 -180Ta,0.012,7.(2.),,6.2,0.5,7.(4.),563.(60.) -181Ta,99.988,6.91,-0.29,6,0.011,6.01,20.5 -W,,4.86,,2.97,1.63,4.6,18.3 -180W,0.1,5.(3.),0,3.(4.),0,3.(4.),30.(20.) -182W,26.3,6.97,0,6.1,0,6.1,20.7 -183W,14.3,6.53,,5.36,0.3,5.7,10.1 -184W,30.7,7.48,0,7.03,0,7.03,1.7 -186W,28.6,-0.72,0,0.065,0,0.065,37.9 -Re,,9.2,,10.6,0.9,11.5,89.7(1.) -185Re,37.4,9,(+/-)2.0,10.2,0.5,10.7,112.(2.) -187Re,62.6,9.3,(+/-)2.8,10.9,1,11.9,76.4(1.) -Os,,10.7,,14.4,0.3,14.7,16 -184Os,0.02,10.(2.),0,13.(5.),0,13.(5.),3000.(150.) -186Os,1.58,11.6(1.7),0,17.(5.),0,17.(5.),80.(13.) -187Os,1.6,10.(2.),,13.(5.),0.3,13.(5.),320.(10.) -188Os,13.3,7.6,0,7.3,0,7.3,4.7 -189Os,16.1,10.7,,14.4,0.5,14.9,25.(4.) -190Os,26.4,11,0,15.2,0,15.2,13.1 -192Os,41,11.5,0,16.6,0,16.6(1.2),2 -Ir,,10.6,,14.1,0.(3.),14.(3.),425.(2.) -191Ir,37.3,,,,,,954.(10.) -193Ir,62.7,,,,,,111.(5.) -Pt,,9.6,,11.58,0.13,11.71,10.3 -190Pt,0.01,9,0,10.(2.),0,10.(2.),152.(4.) -192Pt,0.79,9.9,0,12.3(1.2),0,12.3(1.2),10.0(2.5) -194Pt,32.9,10.55,0,14,0,14,1.44 -195Pt,33.8,8.83,-1,9.8,0.13,9.9,27.5(1.2) -196Pt,25.3,9.89,0,12.3,0,12.3,0.72 -198Pt,7.2,7.8,0,7.6,0,7.6,3.66 -Au,100,7.63,-1.84,7.32,0.43,7.75,98.65 -Hg,,12.692,,20.24,6.6,26.8,372.3(4.0) -196Hg,0.2,30.3(1.0),0,115.(8.),0,115.(8.),3080.(180.) -198Hg,10.1,,0,,0,,2 -199Hg,17,16.9,(+/-)15.5,36.(2.),30.(3.),66.(2.),2150.(48.) -200Hg,23.1,,0,,0,,<60. -201Hg,13.2,,,,,,7.8(2.0) -202Hg,29.6,,0,,0,9.828,4.89 -204Hg,6.8,,0,,0,,0.43 -Tl,,8.776,,9.678,0.21,9.89,3.43 -203Tl,29.524,6.99,1.06,6.14,0.14,6.28,11.4 -205Tl,70.476,9.52,-0.242,11.39,0.007,11.4,0.104 -Pb,,9.405,,11.115,0.003,11.118,0.171 -204Pb,1.4,9.9,0,12.3,0,12.3,0.65 -206Pb,24.1,9.22,0,10.68,0,10.68,0.03 -207Pb,22.1,9.28,0.14,10.82,0.002,10.82,0.699 -208Pb,52.4,9.5,0,11.34,0,11.34,0.00048 -Bi,100,8.532,,9.148,0.0084,9.156,0.0338 -Po,,,0.259,0,,, -At,,,,0,,, -Rn,,,,0,,12.6, -Fr,,,,0,,, -Ra,(1.60E3 a),10.0(1.0),0,13.(3.),0,13.(3.),12.8(1.5) -Ac,,,,0,,, -Th,100,10.31,0,13.36,0,13.36,7.37 -Pa,(3.28E4 a),9.1,,10.4,0.1(3.3),10.5(3.2),200.6(2.3) -U,,8.417,,8.903,0.005,8.908,7.57 -233U,(1.59E5 a),10.1,(+/-)1.(3.),12.8,0.1,12.9,574.7(1.0) -234U,0.005,12.4,0,19.3,0,19.3,100.1(1.3) -235U,0.72,10.47,(+/-)1.3,13.78,0.2,14,680.9(1.1) -238U,99.275,8.402,0,8.871,0,8.871,2.68 -Np,(2.14E6 a),10.55,,14,0.5,14.5,175.9(2.9) -Pu,,,,,,, -238Pu,(87.74 a),14.1,0,25.0(1.8),0,25.0(1.8),558.(7.) -239Pu,(2.41E4 a),7.7,(+/-)1.3(1.9),7.5,0.2,7.7,1017.3(2.1) -240Pu,(6.56E3 a),3.5,0,1.54,0,1.54,289.6(1.4) -242Pu,(3.76E5 a),8.1,0,8.2,0,8.2,18.5 -Am,(7.37E3 a),8.3,(+/-)2.(7.),8.7,0.3,9.0(2.6),75.3(1.8) -Cm,,,,0,,, -244Cm,(18.10 a),9.5,0,11.3,0,11.3,16.2(1.2) -246Cm,(4.7E3 a),9.3,0,10.9,0,10.9,1.36 -248Cm,(3.5E5 a),7.7,0,7.5,0,7.5,3 -,,,,,,, diff --git a/pymatgen/analysis/fstar/neutron_factors.csv.gz b/pymatgen/analysis/fstar/neutron_factors.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..d22fe607a1e863375df0d7193efb89f2c256747c GIT binary patch literal 6083 zcmV;!7d+@6iwFq!JqBd}18!w?baHQQUuI!rbZ>HVE@N|c0EJsyj~=&?edn*p;|$!> z%i^8DzDTpOWyp~Q&-fC*NwU@%AeI8z0XF}B&pE~JZ{&Ehf~VPEvv@1k_$EL+{{ zOdF``*7sIO5M#9&^7HM=(w@_wUSET>gX+fEBJE>>%*vM4cX#^P z&O0;?)C)Q&BR_06X|JE*uZ;(ET@qTgt!*{uykGVGIutbI>gF5`!(i?4(*eR)4;$wL 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zkf6sZK26=v6Cf^b|Ak@*B|ut1+R<&NA*r6}EV?Y7kL(zNxt|jE3XmPan`b;m*7waBppXEPu`v#-1~8*`3+8)zjl^TiymHK z2wnz%RyYLj<#?79yutUZQHd{-rw9oCfY-j&MIauij(z$qaNS*D-n=szmU8}27#+C4I$@aFRE>Q4t*@j!$sh>sU$Ou2q5gP;lbqjwp9mtdNoHV%k| z2IE_zgw#3J5UbD=N)&Qy|>XKhWqQZ!FzK-dbH1d<7h`wv&Wjh*Ai)qsT& zCs&{WL&iND*Pp!CIy}xwd9oGOX}$r3jK@MiJFh*jCtFA8z?&+Z9h#QNrT`et#pAr^ zT#h0Qk8ld96RE+O<{R?++b+CN7@qvHT~R8$!*M|Yo*~q&7TRT6{dUcJ-&qR^x4)bs zmrB8}D_-V|E>ef`90d$ua$}!LBQ5scM_d~n_jwe?>z=6$l3{^9_unTxb2xV4e*xK} Jf*QUx005t-v6BD* literal 0 HcmV?d00001 From b83a4b5c80349d9368ec5ae4b12796d0bdcc86a8 Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Mon, 18 Sep 2023 09:50:17 -0400 Subject: [PATCH 18/23] Update fstar.py Raise error is structures with less than 3 unique sites are used as an input. --- pymatgen/analysis/fstar/fstar.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 1db1f00ab83..a8713bbf7ea 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -45,7 +45,9 @@ def __init__(self, structures: list[Structure], scattering_type: str = "X-ray"): for ind, struct in enumerate(structures): try: if struct.equivalent_indices == structures[ind - 1].equivalent_indices: - continue + if len(struct.equivalent_indices) > 2: + continue + raise ValueError("Structures must have at least 3 unique sites") raise ValueError("All structures must only vary in occupancy.") except AttributeError: raise AttributeError("Must use symmeteized structure objects") From 9ccf8cf58e66086187b35765b369e472e7c50ece Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Mon, 18 Sep 2023 10:08:50 -0400 Subject: [PATCH 19/23] Update fstar.py Open neutron_factors.csv with gzip library --- pymatgen/analysis/fstar/fstar.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index a8713bbf7ea..8fbc8867118 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -14,13 +14,14 @@ import numpy as np import pandas as pd import plotly.express as px +import gzip if TYPE_CHECKING: from pymatgen.core.periodic_table import Element from pymatgen.core.structure import Structure # Load in the neutron form factors -with open(f"{os.path.dirname(__file__)}/neutron_factors.csv.gz") as csv_file: +with gzip.open(f"{os.path.dirname(__file__)}/neutron_factors.csv.gz",mode="rt") as csv_file: NEUTRON_SCATTER_DF = pd.read_csv(csv_file) # from http://www.ccp14.ac.uk/ccp/web-mirrors/neutrons/n-scatter/n-lengths/LIST~1.HTM From f888dbac60cfd7bfdb7c488f7933c3cf48813c6c Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Mon, 18 Sep 2023 10:20:59 -0400 Subject: [PATCH 20/23] Update fstar.py Raise an error if someone wants neutron scattering past atomic number 96. --- pymatgen/analysis/fstar/fstar.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 8fbc8867118..760aec455f4 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -176,6 +176,8 @@ def neutron_scatter(self, el: Element, occ: float, i1: int, i2: int) -> float: """ Neutron scattering function. i2 and i2 are unused. """ + if el.Z > 96: + raise ValueError("Neutron sactter data only goes out to atomic number 96. To go farther you will need to make a custom scattering function with values you provide.") for i, n in enumerate(NEUTRON_SCATTER_DF["Isotope"].values): if hasattr(el, "element"): if n == str(el.element): From 97574caa743d69f18c8ff231430a267fbc4423e2 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 18 Sep 2023 14:22:43 +0000 Subject: [PATCH 21/23] pre-commit auto-fixes --- pymatgen/analysis/fstar/fstar.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 760aec455f4..cb3ee038d80 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -8,20 +8,20 @@ """ from __future__ import annotations +import gzip import os from typing import TYPE_CHECKING import numpy as np import pandas as pd import plotly.express as px -import gzip if TYPE_CHECKING: from pymatgen.core.periodic_table import Element from pymatgen.core.structure import Structure # Load in the neutron form factors -with gzip.open(f"{os.path.dirname(__file__)}/neutron_factors.csv.gz",mode="rt") as csv_file: +with gzip.open(f"{os.path.dirname(__file__)}/neutron_factors.csv.gz", mode="rt") as csv_file: NEUTRON_SCATTER_DF = pd.read_csv(csv_file) # from http://www.ccp14.ac.uk/ccp/web-mirrors/neutrons/n-scatter/n-lengths/LIST~1.HTM @@ -177,7 +177,9 @@ def neutron_scatter(self, el: Element, occ: float, i1: int, i2: int) -> float: Neutron scattering function. i2 and i2 are unused. """ if el.Z > 96: - raise ValueError("Neutron sactter data only goes out to atomic number 96. To go farther you will need to make a custom scattering function with values you provide.") + raise ValueError( + "Neutron sactter data only goes out to atomic number 96. To go farther you will need to make a custom scattering function with values you provide." + ) for i, n in enumerate(NEUTRON_SCATTER_DF["Isotope"].values): if hasattr(el, "element"): if n == str(el.element): From c5715a7d74591bbf780f6c98fb8a7b43a314b86c Mon Sep 17 00:00:00 2001 From: Jonathan Denney Date: Mon, 18 Sep 2023 10:28:47 -0400 Subject: [PATCH 22/23] Update fstar.py --- pymatgen/analysis/fstar/fstar.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 760aec455f4..2b4a5002e40 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -177,7 +177,8 @@ def neutron_scatter(self, el: Element, occ: float, i1: int, i2: int) -> float: Neutron scattering function. i2 and i2 are unused. """ if el.Z > 96: - raise ValueError("Neutron sactter data only goes out to atomic number 96. To go farther you will need to make a custom scattering function with values you provide.") + raise ValueError("Neutron sactter data only goes out to atomic number 96." + "To go farther you will need to make a custom scattering function with values you provide.") for i, n in enumerate(NEUTRON_SCATTER_DF["Isotope"].values): if hasattr(el, "element"): if n == str(el.element): From 1a92f85659838da8dee76302eafec1a0f467c661 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 18 Sep 2023 14:32:57 +0000 Subject: [PATCH 23/23] pre-commit auto-fixes --- pymatgen/analysis/fstar/fstar.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pymatgen/analysis/fstar/fstar.py b/pymatgen/analysis/fstar/fstar.py index 53024ec7863..d8e1da6f108 100644 --- a/pymatgen/analysis/fstar/fstar.py +++ b/pymatgen/analysis/fstar/fstar.py @@ -179,7 +179,7 @@ def neutron_scatter(self, el: Element, occ: float, i1: int, i2: int) -> float: if el.Z > 96: raise ValueError( "Neutron sactter data only goes out to atomic number 96." - "To go farther you will need to make a custom scattering function with values you provide." + "To go farther you will need to make a custom scattering function with values you provide." ) for i, n in enumerate(NEUTRON_SCATTER_DF["Isotope"].values): if hasattr(el, "element"):