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searchindex.js
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Search.setIndex({docnames:["change_log","contributing","index","installation","introduction","latest_changes","modules","pymatgen","pymatgen.alchemy","pymatgen.alchemy.filters","pymatgen.alchemy.materials","pymatgen.alchemy.transmuters","pymatgen.analysis","pymatgen.analysis.adsorption","pymatgen.analysis.bond_dissociation","pymatgen.analysis.bond_valence","pymatgen.analysis.chemenv","pymatgen.analysis.chemenv.connectivity","pymatgen.analysis.chemenv.connectivity.connected_components","pymatgen.analysis.chemenv.connectivity.connectivity_finder","pymatgen.analysis.chemenv.connectivity.environment_nodes","pymatgen.analysis.chemenv.connectivity.structure_connectivity","pymatgen.analysis.chemenv.coordination_environments","pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies","pymatgen.analysis.chemenv.coordination_environments.coordination_geometries","pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files","pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder","pymatgen.analysis.chemenv.coordination_environments.strategy_files","pymatgen.analysis.chemenv.coordination_environments.structure_environments","pymatgen.analysis.chemenv.coordination_environments.voronoi","pymatgen.analysis.chemenv.utils","pymatgen.analysis.chemenv.utils.chemenv_config","pymatgen.analysis.chemenv.utils.chemenv_errors","pymatgen.analysis.chemenv.utils.coordination_geometry_utils","pymatgen.analysis.chemenv.utils.defs_utils","pymatgen.analysis.chemenv.utils.func_utils","pymatgen.analysis.chemenv.utils.graph_utils","pymatgen.analysis.chemenv.utils.math_utils","pymatgen.analysis.chemenv.utils.scripts_utils","pymatgen.analysis.cost","pymatgen.analysis.defects","pymatgen.analysis.defects.core","pymatgen.analysis.defects.corrections","pymatgen.analysis.defects.defect_compatibility","pymatgen.analysis.defects.dilute_solution_model","pymatgen.analysis.defects.generators","pymatgen.analysis.defects.thermodynamics","pymatgen.analysis.defects.utils","pymatgen.analysis.diffraction","pymatgen.analysis.diffraction.core","pymatgen.analysis.diffraction.neutron","pymatgen.analysis.diffraction.tem","pymatgen.analysis.diffraction.xrd","pymatgen.analysis.diffusion_analyzer","pymatgen.analysis.dimensionality","pymatgen.analysis.elasticity","pymatgen.analysis.elasticity.elastic","pymatgen.analysis.elasticity.strain","pymatgen.analysis.elasticity.stress","pymatgen.analysis.energy_models","pymatgen.analysis.eos","pymatgen.analysis.ewald","pymatgen.analysis.excitation","pymatgen.analysis.ferroelectricity","pymatgen.analysis.ferroelectricity.polarization","pymatgen.analysis.find_dimension","pymatgen.analysis.fragmenter","pymatgen.analysis.functional_groups","pymatgen.analysis.gb","pymatgen.analysis.gb.grain","pymatgen.analysis.graphs","pymatgen.analysis.hhi","pymatgen.analysis.interface","pymatgen.analysis.interface_reactions","pymatgen.analysis.local_env","pymatgen.analysis.magnetism","pymatgen.analysis.magnetism.analyzer","pymatgen.analysis.magnetism.heisenberg","pymatgen.analysis.magnetism.jahnteller","pymatgen.analysis.molecule_matcher","pymatgen.analysis.molecule_structure_comparator","pymatgen.analysis.nmr","pymatgen.analysis.path_finder","pymatgen.analysis.phase_diagram","pymatgen.analysis.piezo","pymatgen.analysis.piezo_sensitivity","pymatgen.analysis.pourbaix_diagram","pymatgen.analysis.prototypes","pymatgen.analysis.quasiharmonic","pymatgen.analysis.reaction_calculator","pymatgen.analysis.solar","pymatgen.analysis.solar.slme","pymatgen.analysis.structure_analyzer","pymatgen.analysis.structure_matcher","pymatgen.analysis.structure_prediction","pymatgen.analysis.structure_prediction.dopant_predictor","pymatgen.analysis.structure_prediction.substitution_probability","pymatgen.analysis.structure_prediction.substitutor","pymatgen.analysis.structure_prediction.volume_predictor","pymatgen.analysis.substrate_analyzer","pymatgen.analysis.surface_analysis","pymatgen.analysis.thermochemistry","pymatgen.analysis.topological","pymatgen.analysis.topological.spillage","pymatgen.analysis.transition_state","pymatgen.analysis.wulff","pymatgen.analysis.xas","pymatgen.analysis.xas.spectrum","pymatgen.apps","pymatgen.apps.battery","pymatgen.apps.battery.analyzer","pymatgen.apps.battery.battery_abc","pymatgen.apps.battery.conversion_battery","pymatgen.apps.battery.insertion_battery","pymatgen.apps.battery.plotter","pymatgen.apps.borg","pymatgen.apps.borg.hive","pymatgen.apps.borg.queen","pymatgen.cli","pymatgen.cli.feff_plot_cross_section","pymatgen.cli.feff_plot_dos","pymatgen.cli.gaussian_analyzer","pymatgen.cli.get_environment","pymatgen.cli.pmg","pymatgen.cli.pmg_analyze","pymatgen.cli.pmg_config","pymatgen.cli.pmg_plot","pymatgen.cli.pmg_potcar","pymatgen.cli.pmg_query","pymatgen.cli.pmg_structure","pymatgen.command_line","pymatgen.command_line.aconvasp_caller","pymatgen.command_line.bader_caller","pymatgen.command_line.critic2_caller","pymatgen.command_line.enumlib_caller","pymatgen.command_lin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,236,237,240,241,242,243,246,247,248,249,250,251,253,255,256,257,258,259,262,264,267,268,269,270,271,274,276,279],"da\u0161kevi\u010d":171,"default":[0,2,3,4,9,10,11,13,14,15,18,23,24,26,31,36,39,41,42,43,44,46,47,49,50,51,52,53,54,56,57,59,60,61,64,66,67,69,70,72,74,76,77,78,83,86,88,89,92,93,97,98,99,100,101,104,105,110,111,112,113,114,116,133,135,136,137,139,140,142,145,146,147,148,149,150,151,152,157,158,159,160,161,162,163,164,165,166,167,168,169,174,177,178,179,180,181,182,183,184,186,188,189,191,192,193,194,198,200,201,202,203,204,207,208,211,214,215,216,218,222,223,224,227,228,229,231,232,234,240,242,243,246,247,248,249,255,257,258,262,264,265,266,270,271,274,275,276],"enum":[0,3,69,76,125,133,134,143,146,149,161,174,178,180,227,255],"export":[3,168,207,233,267],"f\u00e9d\u00e9rale":278,"f\u00fcr":74,"fe\u2082o\u2083":270,"final":[0,3,14,24,41,43,47,52,64,73,82,88,89,92,96,104,132,133,142,150,166,174,184,204,210,218,223,228,229,255,266,279],"float":[0,9,10,13,15,23,39,41,42,43,46,47,49,50,51,52,53,54,56,57,59,60,61,64,69,70,72,73,74,76,77,78,79,83,85,86,88,89,91,92,93,95,96,98,99,100,101,105,110,111,112,113,133,135,136,137,139,140,142,145,146,147,148,149,150,151,152,153,157,158,160,161,162,163,164,165,166,167,168,173,174,177,184,188,189,191,192,193,196,198,200,202,207,208,210,213,214,215,216,218,223,224,227,228,229,232,234,238,243,246,247,248,249,251,252,255,258,262,265,266,268,270,274,275,276],"function":[0,3,11,13,14,23,29,32,33,35,42,46,47,51,54,56,57,60,61,64,65,66,67,69,70,72,73,74,76,79,82,83,86,88,91,92,93,96,97,100,103,110,118,119,120,121,122,124,129,131,136,140,142,143,144,146,148,149,150,151,152,153,154,157,158,159,161,162,163,165,168,174,177,178,180,182,184,188,189,191,192,193,194,200,201,204,210,213,214,215,218,221,223,227,228,229,234,237,240,241,242,243,248,255,261,264,265,266,270,271,274,275,277,279],"gra\u017euli":171,"import":[0,2,3,4,5,61,66,67,70,74,142,149,158,168,179,182,192,193,212,225,227,233,255,267,271,279],"int":[0,11,13,20,23,41,42,47,49,51,53,54,56,60,61,64,66,67,69,70,72,74,76,83,85,86,92,93,95,99,100,104,107,117,136,137,140,142,145,146,147,149,150,151,152,157,158,160,162,163,166,171,173,174,182,184,188,189,191,192,193,200,201,202,207,208,209,210,211,213,214,215,218,222,224,227,228,229,230,233,246,248,253,255,257,258,266,270,276],"j\u00f3nsson":277,"jes\u00fa":159,"long":[0,1,42,80,146,180,191,192,223,228,279],"lua\u00f1a":133,"mart\u00edn":133,"n\u00f8rskov":154,"new":[0,1,3,10,11,24,41,46,47,49,53,54,60,61,65,66,69,70,72,74,76,81,82,93,94,96,97,98,111,113,133,136,142,149,150,151,153,159,161,163,166,174,177,178,179,180,182,184,191,193,204,213,215,220,222,227,228,229,243,247,258,266,267,272,279],"null":74,"okuli\u010d":171,"p2\u2081":270,"pend\u00e1":133,"public":[1,2,4,42,54,87,150,229,266,277],"quir\u00f3":171,"ren\u00e8":278,"return":[0,1,2,4,7,9,10,11,13,14,15,18,19,20,21,23,24,26,28,29,33,36,37,39,41,42,43,44,46,47,49,50,51,52,53,54,56,57,58,59,60,61,64,66,67,69,70,72,73,74,76,77,78,79,80,81,82,83,84,85,86,87,88,89,91,92,93,95,96,97,98,99,100,101,104,105,107,110,111,112,113,114,116,117,121,124,132,133,135,136,137,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,157,158,159,160,161,162,163,164,165,166,168,169,171,172,174,177,178,179,180,181,182,183,184,186,187,188,189,191,192,193,194,195,198,200,201,202,203,204,205,207,209,210,211,213,214,215,216,217,218,220,221,223,224,226,227,228,229,230,231,232,233,234,237,238,240,241,242,243,246,247,248,249,250,251,252,253,255,256,257,258,259,261,262,263,264,265,266,267,268,269,270,271,274,275,276],"rodr\u00edguez":145,"se\u00e1n":278,"short":[42,74,139,229,234],"static":[0,10,11,43,69,70,73,74,77,78,79,80,82,86,88,89,92,96,100,104,135,137,139,140,142,143,145,146,151,158,161,165,174,178,182,183,184,186,187,188,189,191,192,193,195,198,200,201,202,203,204,205,210,213,215,218,220,221,227,228,229,230,232,233,234,247,249,251,255,258,266,267,271,279],"super":[53,70,99,112,113,148,150,191,193],"switch":[0,1,163,191,193,255],"throw":[56,84,228,258],"transient":174,"true":[9,10,11,13,14,18,23,24,26,28,29,33,36,38,41,42,43,46,47,49,50,52,54,56,60,64,66,67,69,70,72,73,74,76,78,79,80,82,83,84,86,88,91,93,96,97,98,100,103,104,105,110,111,112,113,114,116,133,135,137,140,142,143,145,146,147,149,150,151,152,157,158,159,160,161,162,163,164,165,166,167,168,174,177,178,179,180,181,182,184,188,189,191,192,193,194,200,202,203,204,207,208,210,211,213,214,216,221,223,227,228,229,231,232,240,242,243,246,248,249,255,257,258,259,261,262,263,264,265,266,269,270,271,275,276],"try":[0,3,10,36,45,56,66,70,76,77,133,158,162,174,182,227,228,255,276],"universit\u00e4t":278,"universit\u00e9":278,"var":180,"void":[0,234],"while":[3,9,23,28,33,43,64,69,74,79,80,100,110,149,150,163,174,193,207,209,227,228,234,258,279],AND:[2,4,9,146,150,228,229],ASE:[0,3,60,186],Added:0,Adding:276,And:[74,228],Axes:[49,60,163,179,249,266],BNS:149,BUT:[2,4],Being:64,But:[0,2,4,47,69,193,234,246,255,257,279],DLS:98,DOS:[0,120,126,148,158,159,162,163,174,180,191,192,213,214,239,241,243,274],Dos:[46,158,159,162,163,174,214,216,241,243,274,279],ECs:56,EOS:[0,60],EPS:[163,204,243,274],Eqs:229,FMS:202,FOR:[2,4,150],For:[0,1,2,3,4,9,10,15,18,23,24,28,33,39,41,42,47,51,52,53,54,56,64,69,70,72,74,79,83,89,92,93,95,99,100,101,104,111,112,113,116,133,135,139,140,141,142,145,146,149,150,153,154,158,161,162,163,164,165,166,168,169,170,172,174,178,179,180,182,188,191,192,193,194,204,208,213,214,215,218,223,227,228,229,234,238,246,248,255,257,258,267,273,274,276,277,279],GBs:[69,150,255],Gus:[0,3,134,257],Has:[46,83,116,149,200,228,258],IDE:1,IDs:174,Ising:59,Its:216,Los:278,MOs:[144,193],NOT:[2,4,39,41,47,70,83,180,193,207,228,229],Near:174,Not:[3,83,149,159,178,207,255,256],ONE:207,OPs:[0,74],OSes:3,One:[2,4,33,54,65,111,163,177,178,193,221,227,228,234,243,246,255],PDs:[0,83,100],POS:211,PRs:[0,1],Pls:0,RAS:278,RLS:98,RMS:[0,93],SQS:[0,136,255],Sqs:136,Such:80,THE:[2,4,150],THe:162,That:[69,74,92,148],The:[0,1,2,3,4,7,9,10,11,13,15,18,23,24,26,28,29,33,36,40,43,44,45,46,47,49,50,51,52,53,54,56,59,60,61,64,66,67,69,70,71,72,73,74,79,80,82,83,84,86,87,88,89,91,92,93,95,96,97,99,100,101,103,104,105,107,111,112,113,114,115,116,117,132,133,139,140,141,142,144,145,146,147,148,149,150,152,153,154,155,157,158,159,160,161,162,163,164,165,166,171,172,173,174,177,178,180,181,182,183,184,186,188,189,191,192,193,196,200,201,202,203,204,207,208,209,210,211,214,215,216,218,220,223,224,227,228,229,230,234,236,237,240,241,242,243,245,246,247,248,249,254,255,257,258,260,264,265,266,267,271,273,274,276,277,278],Their:[79,139],Then:[1,3,47,77,191,194,246,271],There:[0,2,4,70,79,97,100,116,142,149,150,157,161,196,213,228,240,249,255,279],These:[2,4,24,28,54,56,61,70,83,104,172,174,189,191,193,204,214,228,229,278,279],USE:[2,4,258],Use:[0,49,50,52,53,56,61,70,74,104,107,140,143,145,147,149,150,161,165,168,172,174,177,178,182,188,191,227,229,255,257,258,267,276],Used:[53,59,76,83,100,152,158,161,166,178,180,189,191,202,204,228,251,258,276],Useful:[0,2,4,41,53,86,93,100,105,133,140,147,149,150,153,161,163,166,174,177,182,192,200,208,218,227,228,234,246,258,276],Uses:[11,42,60,74,100,104,117,177,178,188,192,218,227,228,229,231,246,255,265],Using:[72,79,149,154,165,172,174],WILL:150,WITH:[2,4,150,157,240,258],Was:192,Will:[0,61,70,76,78,150,191,192,200,213,214,228,255,258,270],With:[0,2,3,4,74,189,193,246,261],XAS:[0,107,274],XES:202,__call__:72,__class__:279,__eq__:271,__getattr__:180,__getitem__:140,__hash__:0,__init__:[11,56,57,58,69,81,84,85,148,149,150,151,165,171,220,224,229],__main__:0,__module__:279,__name__:[0,279],__new__:[56,57,58,81,84,85,151,153],__rmul__:0,__slots__:269,__str__:[200,204,220,227],_additional_condit:23,_angle_cutoff:23,_bp:228,_bs:163,_calculate_possible_shift:150,_cgraph:0,_continuous_symmetry_measure_cutoff:23,_defect_sit:3,_del:202,_distance_cutoff:23,_ds1_:180,_ev:228,_extrema_df:47,_figur:[51,167],_framework_formula:[111,112,113],_get_nn_shell_info:74,_initial_comp_formula:112,_io:[179,182],_map:83,_materialsproject:[174,267],_matrix:61,_name_compat:167,_name_compatibilityuncertainti:167,_parse_bool:227,_parse_float:227,_parse_int:227,_parse_list:227,_parse_str:227,_path:178,_pickl:269,_proj_height:150,_set:229,_site:149,_sp:97,_stable_entri:113,_threshold:97,_unstable_entri:113,a1604:56,a1826:56,a1fdb1089d0727f415416ec8082246ba:229,a1fit:184,a2b2:0,a2c9485ea86b2a7cf175077e6e5c7b3:229,a32:69,a35:74,a38:69,a395eb3aaf2fcab12fac3030a1146f61:229,a40:69,a45:69,a604ea3c6a9cc23c739b762f625cf449:229,a67:229,a6fd9a46aec185f4ad2acd0cbe4ae2fa:229,a74:229,a9182d436a13194b744640ac940ab9b0:229,a_1:[142,149,228],a_1a:228,a_1c:228,a_1p:228,a_2:[142,149],a_3:[142,149,247,249],a_i:52,a_pw:228,a_tot:228,a_vib:88,a_xb_1:87,a_xi:265,a_xx:265,a_xz:265,a_yi:265,a_yz:265,a_zz:265,aa_i:33,aaa1000x:193,aachen:278,aaron:229,ab5424:0,ab_shift:[69,72,255],abandon:0,abbrevi:[76,159,241],abc3:140,abc:[2,4,49,57,60,111,140,142,147,149,151,153,163,168,177,179,180,182,200,242,243,248,257,258,271],abcd:33,abcdefghijklmnopqrstuvwxyz0123456789:261,abcissa:204,abdulnour:61,aberr:51,abi:180,abi_arg:180,abi_kwarg:180,abi_object:180,abiinspect:[6,7,175,176],abil:[0,2,4,5,46,191],abinit:[0,2,4,6,7,142,154,174,175,242],abinit_input:180,abinithead:181,abinitinput:180,abinitio:0,abinitixc_to_libxc:154,abinittim:179,abinittimerpars:179,abinittimerparsererror:179,abinittimersect:179,abiobject:[6,7,175,176],abipi:[180,242],abitim:[6,7,175,176],abivar:[142,149,178,180],abl:[3,46,64,69,79,146,177,247,255],abo3:[83,279],abo:179,aborpt:201,about:[0,1,18,26,28,33,39,69,72,74,89,100,133,145,149,150,154,157,158,162,166,174,191,196,214,228,233,267],abov:[1,2,3,4,13,14,18,23,47,56,67,72,73,78,83,86,88,114,133,150,165,167,178,193,229,258,278,279],abridg:196,abs:[64,86,140,162,228,262,265],abs_cap:265,abs_tol:162,abscissa:204,absenc:189,absent:56,absent_sym:56,absolut:[1,2,4,28,29,33,41,49,50,52,76,83,111,140,145,150,151,153,162,182,201,228,229,246,247,249,262,265],absorb:[91,107,150,174,200,201,202,255],absorbance_in_inverse_centimet:91,absorbing_atom:[200,201,202],absorbing_el:[107,174],absorbing_index:107,absorpt:[0,91,106,107,150,174,201,202,228,274],absorption_coeffici:91,abstractchemenvalgorithm:24,abstractchemenverror:32,abstractchemenvstrategi:23,abstractcompar:93,abstractdiffractionpatterncalcul:[49,50,51,52],abstractdron:[116,117],abstractelectrod:[111,112,113,114],abstractenvironmentnod:20,abstractfeffinputset:202,abstractgeometri:26,abstractinput:180,abstractmolatommapp:79,abstractratiofunct:35,abstractstructurefilt:[9,10],abstracttransform:[255,256,257,258,259],abstractvoltagepair:[111,112,113],abund:23,ac_:3,acc_err:158,acc_factor:[59,61],acc_thr:158,acceler:[277,278],accept:[1,11,142,161,162,178,180,181,182,191,193,207,222,228,243,255,257,258,262,266],acceptor:42,access:[0,28,31,74,133,171,174,182,188,191,192,194,214,215,218,223,227,228,258,264],accommod:110,accomod:150,accord:[13,24,51,54,56,57,58,72,74,79,81,83,84,85,86,100,107,139,146,149,151,157,158,163,178,179,180,181,182,191,193,194,207,210,216,228,240,246,247,265],accordingli:[53,80,134,150],account:[0,1,24,41,46,47,51,52,74,76,100,142,144,149,150,157,158,159,228,240,246,262,263],accur:[0,69,70,76,158,174,193,228,229,255,257],accuraci:[0,61,158,180,182,191,193,229,234,257,258],acel:[142,178],acet:67,achiev:[79,151,158,258],acid:171,acknowledg:[2,4,80,228,277],aconvasp:[3,131],aconvasp_cal:[3,6,7,130],aconvasperror:131,acoust:[85,240],acquir:166,across:[64,74,83,111,112,113,140,202,229],acs:[26,46,76,86,91,172,229],act:[92,145],acta:[24,69,74,142],actanid:[140,146],actinoid:[140,146],action:[0,2,4],activ:[2,3,4,78,105,110,161,191,193,266],activate_fast_minim:193,activate_hybrid:193,activate_nonperiod:193,activate_robust_minim:193,activate_very_strict_minim:193,actual:[0,9,46,47,61,64,66,69,70,72,74,83,110,142,146,147,149,150,152,166,172,191,200,203,218,227,228,246,257,258,259,271,279],actual_kpoint:228,actual_kpoints_weight:228,adam:[142,278],adap:42,adapt:[1,3,42,60,76,100,215,242,266],adaptor:[0,186,188,205,279],add:[0,1,2,3,4,10,11,13,15,21,24,26,28,33,49,51,56,57,60,61,66,69,70,72,74,78,83,100,114,125,133,140,148,149,150,152,159,160,163,165,166,168,174,177,179,180,184,188,191,216,220,222,227,229,234,242,243,247,255,257,266,269,274,276,279],add_abiobject:180,add_adsorb:13,add_adsorbate_atom:150,add_b:163,add_bond:[21,276],add_charges_from_oxi_state_guess:140,add_cohp:163,add_cohp_dict:163,add_config_var:125,add_coord_geom:28,add_dens:162,add_do:[163,243],add_dos_dict:[163,243],add_edg:[70,276],add_electrod:114,add_eq:56,add_fac:276,add_fig_kwarg:[163,266],add_hydrogen:188,add_label_cycl:177,add_last:193,add_lin:276,add_m_list:61,add_neighbors_set:28,add_opposit:24,add_opt:184,add_oxidation_st:61,add_oxidation_state_by_el:149,add_oxidation_state_by_guess:149,add_oxidation_state_by_sit:149,add_oxidation_state_by_site_fract:15,add_partial_spher:276,add_pick:276,add_picker_fix:276,add_polyhedron:276,add_sit:[21,276],add_site_properti:149,add_sourc:28,add_spectra:274,add_spectrum:274,add_spin_by_el:149,add_spin_by_sit:149,add_strategy_visualization_to_subplot:23,add_subkei:184,add_tag:11,add_text:276,add_triangl:276,addadsorbatetransform:255,added:[0,2,3,4,10,21,28,41,45,47,53,57,67,70,98,104,111,140,150,163,174,180,188,191,193,207,216,222,228,229,243,255,257,270,275,279],added_kpoint:229,adding:[13,67,149,150,180,191,204,222,229,255,279],addit:[0,2,3,4,10,11,23,24,26,28,29,34,41,47,51,60,66,69,70,72,82,89,99,104,135,136,140,141,145,148,149,150,153,166,167,174,181,189,191,198,204,207,215,216,224,229,234,240,255,267,270,278],addition:[14,229],additional_argu:[2,4],additional_condit:[23,26,28,29,31],additional_info:[23,24],additionalcondit:[23,28,29,34],additionalconditionint:23,addnew_from:180,addon:100,address:[0,174,229,277],address_basis_fil:[213,229],address_basis_file_max:213,address_basis_file_min:213,addsitepropertytransform:257,adengz:[0,278],adf:[0,6,7,175],adf_run:184,adfinput:184,adfinputerror:184,adfkei:184,adfoutput:184,adfoutputerror:184,adftask:184,adj_per_atom:166,adj_per_deg:166,adjac:[54,64,74,111,112,113],adjacent_onli:[111,112,113],adjstment:165,adjust:[64,72,74,91,100,158,165,166,174,191,202,210,228],admm:193,adn:3,adopt:[1,2,4,228],adour:278,ads_coord:13,ads_entries_dict:100,ads_entry1:100,ads_entry2:100,adsorb:[13,100,150,255],adsorb_both_surfac:13,adsorbatesitefind:[0,13,255],adsorpt:[0,6,7,12,100,150],adsorption_sit:13,adsorptionsitefind:255,adv:229,advanc:[2,3,4,133,161,165,174,255,277,278,279],advanced_transform:[3,6,7,254],advantag:[0,2,4],advic:3,advis:[3,42,255],aea79f322180fa6f0bfa74cb2a156dcf:229,aecar0:[132,133],aecar2:[132,133],aeccar0:[132,133],aeccar2:[132,133],aeccar:[47,132,133],affect:[0,149],affin:[145,149],affine_matrix:145,affine_transform:145,affine_transformation_matrix:145,afloat:270,aflow:[0,87,116],aflowlib:131,aflowprototypematch:87,afm:[76,77,178,180],afm_:77,afm_struct:77,afresh:74,after:[2,3,4,10,14,26,41,46,47,53,59,61,69,70,72,76,83,93,97,145,146,150,158,163,166,167,174,189,191,194,204,228,255,264],afterward:3,ag_sv_gw:229,again:[3,165,174,267],against:[0,42,53,87,100,139,165,174,227],agent:[0,174],aggreg:47,aggress:193,agka1:52,agka2:52,agka:52,agkb1:52,agr:105,agte3:86,aid:1,aiida:[0,6,7,175],aim:[66,78,188,255],aimd:53,ajjackson:0,aka:[66,142],al2o3:174,al3:255,al3sc:44,al_gw:229,al_structur:178,alamo:278,alan:[0,277,278],alat:211,albalu:[0,278],alchemi:[0,6,7,257,258,259,271],alex:[0,278],alexand:[264,278],algebra:46,algo:[0,26,28,61,70,98,142,178,188,229,257,258],algo_:[257,258],algo_best_first:[61,257,258],algo_complet:[61,257,258],algo_enumer:[257,258],algo_fast:[61,257,258],algo_time_limit:61,algorith:178,algorithm:[0,1,9,13,15,18,24,26,28,45,46,47,50,52,54,56,64,67,69,70,72,74,77,79,82,83,92,93,96,97,110,132,134,142,149,150,162,178,180,188,191,193,215,227,228,229,236,237,246,255,257,258,262,277],algorithm_typ:24,alia:[70,74,76,81,136,153,177,179,180,181,191,227,243],alias:[0,2,4,154,191,193],align:[13,26,33,42,72,79,81,142,163,196,200,227,234,270],align_x:72,aligned_lattic:142,aligned_matrix:142,alio_tol:255,alireza:0,alkali:[140,146,229],alkalin:[140,146,182],all:[0,1,2,3,4,9,10,11,13,14,15,23,24,26,28,29,33,34,37,41,42,43,46,47,49,50,51,52,53,54,56,60,61,64,66,67,69,70,72,73,74,76,79,82,83,86,89,91,93,97,98,99,100,104,105,107,109,110,111,112,113,114,116,124,125,133,136,139,140,142,146,147,148,149,150,151,152,153,157,158,159,160,161,162,163,164,165,166,167,168,169,171,173,174,177,178,179,180,181,182,184,188,189,191,192,193,202,203,204,207,208,210,213,214,215,216,218,220,222,223,226,227,228,229,233,238,240,241,242,243,246,247,249,252,253,255,257,258,261,262,263,264,267,271,274,276,279],all_combin:69,all_combinations_for_el:182,all_comp:89,all_coord:[47,142,238],all_csm:26,all_dist:262,all_docs_with_tag:177,all_energi:228,all_entri:[83,86,89],all_entries_hulldata:83,all_famili:143,all_fil:182,all_geometri:24,all_geometries_latex:24,all_geometries_latex_imag:24,all_in_polar:64,all_input:[202,229],all_kind:143,all_molecul:233,all_nbs_sit:28,all_nbs_sites_indic:28,all_nninfo:74,all_options_dict:23,all_oxi_st:140,all_simple_path:18,all_slab_entri:100,all_stable_entri:46,all_structur:258,all_unstable_entri:46,all_weight:70,all_yaml_doc:177,allcoordinationgeometri:24,allen:105,allnc:182,allocations_kei:224,alloi:[134,255],allow:[0,1,2,3,4,10,11,13,23,24,28,29,36,41,44,50,51,52,56,64,69,72,74,79,82,83,86,89,93,99,104,110,111,112,113,139,140,147,149,150,152,153,158,160,163,165,168,173,174,177,193,204,207,212,213,215,225,227,228,229,255,257,258,259,262,263,265,277,279],allow_additional_charge_separ:14,allow_multi:182,allow_neg:[83,140],allow_patholog:74,allow_revers:70,allow_subset:93,allow_unst:[112,167],allowed_doping_speci:255,allowed_funct:35,allowed_hints_typ:24,allowed_valu:23,allpaw:182,allr:74,allsq:136,almost:[0,140,191,228,271,279],almost_equ:140,alogirthm:1,alon:191,along:[0,13,47,54,64,65,69,72,73,82,83,92,100,104,111,113,131,142,150,151,157,158,159,161,163,178,180,192,196,198,216,218,224,227,228,229,240,243,247,249,255,276],along_c:100,alpha:[13,23,35,37,69,96,97,100,105,142,149,150,163,189,191,192,203,204,228,249,255,258,279],alphabet:[70,83,140,200,227],alphabetical_formula:[140,141],alreadi:[1,2,3,4,10,11,21,24,26,28,33,43,47,54,61,79,83,89,97,100,111,137,140,150,153,180,246,255,279],also:[0,1,2,3,4,11,14,24,33,41,42,43,57,66,69,70,74,79,82,83,85,88,92,93,105,111,112,113,116,117,133,135,140,142,143,147,149,150,151,153,158,159,160,161,162,165,174,179,180,189,191,192,193,200,207,213,223,227,228,229,234,241,247,249,255,257,258,262,278,279],alt:70,alter:[10,11,70,207,229,247],alter_edg:70,altern:[0,3,10,11,24,61,66,82,146,150,160,163,167,179,180,215,228,234,243,255,274],alternate_direct:215,alternative_nam:24,although:[79,82,177],alwai:[2,4,33,47,70,78,79,86,92,93,100,111,146,149,150,158,161,165,174,191,192,207,215,227,228,247,261,279],am05:[154,227],amanda:278,ambigu:[140,223,227],amend:70,american:171,among:[14,54,159,183],amongst:23,amorph:[92,229],amount:[39,43,57,83,89,92,93,110,113,140,141,149,157,164,166,191,228,268,270,279],amount_tol:83,amount_toler:140,amplitud:[149,255],amt:[57,89,93,140,164,166,169],amu:[146,153],an_dw:158,an_up:158,anaconda:3,analogu:0,analy:179,analys:[0,2,3,4,12,15,43,47,48,53,68,74,92,156,164,166,174,279],analysi:[0,2,3,4,6,7,9,110,112,113,115,123,124,132,133,139,142,149,150,152,158,166,168,169,174,177,184,192,215,227,228,229,234,239,252,255],analyt:[158,184,240],analyticalfreq:184,analyz:[0,2,4,6,7,9,12,15,26,47,53,54,55,63,64,69,73,74,75,83,92,99,100,108,109,124,129,133,142,150,151,158,163,177,179,182,234,245,247,249,253],analyze_localenv:129,analyze_structur:[92,129],analyze_symmetri:[47,129],analyzer1:100,analyzer2:100,analyzer_for_second_spin:158,anaylz:0,anchor:149,andr:26,andrew:[228,278],andriu:[0,278],andriuc:278,ang:[23,60,64,69,72,88,100,146,149,150,153],angdeg:[178,180],angfactor:[28,29],anginvdist:23,anginvndist:23,angl:[2,4,23,24,26,28,29,33,49,51,59,69,74,79,87,92,93,99,142,145,149,168,174,189,198,200,202,207,232,246,247,249,255,258,262,271,276,279],angle11:69,angl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raph:21,environmentnod:20,environments_data:18,environments_identifi:28,environments_symbol:21,eos:[6,7,12,88],eos_fit:60,eos_nam:60,eosbas:60,eoserror:60,eph:0,epitaxi:72,epjconf:145,eps:[49,60,114,163,177,179,224,242,243,274],eps_:191,eps_adapt:191,eps_default:[191,193],eps_geo:191,eps_it:191,eps_jacobi:191,eps_scf:[191,192,193],eps_schwarz:193,eps_schwarz_forc:193,eps_u_ramp:191,eps_xx:193,epsdegen:133,epsilon:[47,224,236,237,246],epsilon_:178,epsilon_infin:[178,242],epsilon_ion:228,epsilon_stat:228,epsilon_static_wolf:228,eq_set:246,eq_strain:56,eq_stress:56,eqival:69,eqqon:1,equal:[0,20,24,29,33,41,74,77,79,86,93,99,100,140,142,145,146,149,150,151,152,153,157,158,160,162,165,168,180,184,193,213,214,228,229,241,246,262,265,271],equat:[42,46,56,60,77,88,100,178],equatori:74,equidist:258,equil_timestep:137,equilibr:[46,137],equilibria:[86,165],equilibrium:[56,83,100,162],equiv_label:247,equival:[13,15,24,28,41,45,51,52,56,57,64,69,76,79,85,88,89,93,130,133,142,149,150,151,154,157,159,160,161,165,166,168,174,180,186,189,205,207,223,240,246,247,249,253,255,258],equivalent_indic:24,equivalent_posit:253,equivalent_sit:28,equivalent_site_index_and_transform:23,equivalentsitesearcherror:32,er3:229,er_3:229,er_bp:228,er_bp_tot:228,er_ev:228,er_ev_tot:228,eras:276,erase_info:276,erase_warn:276,eric:278,ernzerhof:154,err:227,err_fil:227,err_msg:271,error:[0,1,2,3,4,32,33,51,53,56,60,69,79,83,84,111,131,134,135,140,150,151,153,158,162,163,167,171,174,177,179,180,181,184,189,191,193,204,215,218,220,224,227,228,234,255,258,261,265,266,269,278],error_def:204,ertl:67,erturn:182,esp:[0,15,42,53,192,215,218,228,258],esp_task:215,especi:[0,1,3,47,53,70,158,192,193,218,228,279],espottesmith:0,espresso:224,essenti:[0,11,13,41,66,83,86,111,112,140,142,147,148,149,153,162,177,180,191,193,207,215,227,228,233,246,279],establish:[2,4,272],ester:0,estim:[0,2,4,5,15,26,39,53,56,71,74,76,77,78,92,137,166,229,257],estimate_band_connect:240,estimate_exchang:77,estimate_nband:229,eta:[59,61,81,158,228],eta_from_seebeck:158,etc:[0,1,2,3,4,41,46,53,56,67,69,70,74,76,77,79,83,93,110,111,118,132,137,145,146,147,148,149,151,152,153,161,162,168,170,173,174,192,193,200,201,202,213,217,218,227,228,229,241,245,246,255,266,271,279],ethyl:67,etot:177,etsf:181,etsf_read:181,eu2:[0,229],eu3:[0,229],eu_2:229,euler:57,eulerian:247,ev_to_k:47,ev_to_kj_per_mol:73,eval:[2,4,228],evalu:[35,43,44,47,56,61,74,86,88,184,191,193,214,215,228,229],evaluate_wavefunc:228,evan:[137,278],even:[0,3,54,65,82,93,111,117,140,149,174,178,191,193,227,228,248,257,258,262,279],event:[2,4,266,267,276],eventu:[14,150],everi:[2,4,10,46,51,53,92,133,142,158,208,214,228],everyon:278,everyth:[1,157,192,193,279],everything_equ:20,evolut:[83,177],ewald:[0,1,6,7,12,42,47,59,255,257,258,279],ewaldelectrostaticmodel:59,ewaldminim:61,ewaldpap:61,ewaldsum:59,ewaldsumm:[0,59,61],ex_mat:77,ex_param:[77,137],exact:[9,79,80,93,149,150,168,193,227,229,248],exactdens:184,exactli:[0,69,93,150,158,178,191,227,258],exaf:[107,148,200,201,202],examin:83,exampl:[0,1,3,9,10,11,15,18,24,26,36,39,41,46,53,54,61,64,70,74,79,83,89,92,93,95,100,101,104,110,111,112,113,116,139,140,142,145,146,148,149,150,153,154,158,159,162,163,165,166,168,170,174,178,179,180,182,191,192,194,196,202,204,208,212,215,218,222,223,225,227,228,229,232,246,251,255,257,258,262,266,267,273,274,276],exc_dft_opt:203,exc_typ:178,exce:[93,193,255],excel:[0,79,132,134,180,246,277],except:[0,1,32,36,47,57,60,70,74,82,83,89,93,97,131,134,135,140,145,146,149,153,158,162,165,174,177,179,180,184,189,196,200,215,218,223,227,228,229,246,261],exception:97,exception_on_bad_xml:228,excess:42,exchamiltonian:178,exchang:[0,70,76,77,137,143,154,178,184,191,193,202,215],exchange_const:70,excit:[0,6,7,12,51,175,201,203,204,215],excitationspectrum:[62,215],excitinginput:198,exclud:[9,26,42,47,83,85,149,150,165,167,180,182,210,229,276],exclude_dir:182,exclude_polyanion:167,exclude_self:149,excluded_atom:26,excluded_bonding_el:276,exclus:154,exe:3,execut:[0,3,9,127,132,133,134,135,137,159,171,191,211,264,271],exelf:202,exercis:228,exhf:228,exist:[0,3,9,24,26,28,42,43,46,47,51,53,56,60,70,76,80,82,83,86,93,97,139,149,150,160,161,163,166,182,184,191,192,194,202,208,211,227,229,261,266,279],existing_structur:9,exit:[82,228],exp:[47,52,53,56,167,174,216,228],exp_compound:167,exp_cos_aa:74,exp_entri:[6,7,164,167],exp_gz:167,expand:[0,1,3,69,255],expand_tim:[69,255],expans:[56,146,151],expect:[1,3,9,33,44,53,69,74,78,104,135,146,153,161,162,193,228,229,246,249,255],expected_charg:14,expens:[0,61,228,258],expentri:[169,174],experi:[3,208],experiment:[15,26,74,83,101,107,163,165,167,169,174,241,255,258],exphp:[0,278],explain:[0,133,158,163,165,166],explan:[0,69,140,163,165,166,174,279],explanaion:166,explicit:[23,24,26,177,178,188,227,228],explicit_indic:26,explicit_optimized_permut:24,explicit_path:178,explicit_permut:24,explicitli:[36,54,74,193,229],explicitpermutationsalgorithm:24,explictli:33,explor:[2,4,47,133,279],expnorm:47,expon:[74,136,158,255],exp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,240],get_brillouin_zon:142,get_capacity_grav:111,get_capacity_vol:111,get_carrier_concentr:158,get_cart_coord:204,get_cartesian_coord:142,get_cbm:157,get_cbm_vbm:162,get_celldm:218,get_center_of_arc:37,get_centered_molecul:149,get_central_sit:24,get_charg:132,get_charge_decorated_structur:132,get_charge_transf:132,get_chempot_correct:73,get_chempot_range_map:[83,100],get_chempot_range_map_plot:83,get_chempot_range_stability_phas:83,get_chgint_plot:126,get_chunk:268,get_cn:74,get_cn_dict:74,get_cod_id:171,get_coeff:89,get_cohesive_energi:174,get_cohp:160,get_cohp_by_label:160,get_cohp_dict:163,get_complete_do:158,get_complete_ph_do:216,get_complexity_factor:158,get_compliance_expans:56,get_composition_chempot:83,get_compound_pd:83,get_computed_entri:228,get_conduct:158,get_connect:92,get_connected_compon:21,get_connected_sit:70,get_consistent_set:161,get_consistent_set_and_saxi:161,get_continuous_path:247,get_contour_pd_plot:83,get_conv_struct:131,get_conventional_standard_structur:246,get_conventional_to_primitive_transformation_matrix:246,get_conversion_factor:[53,153],get_coordinating_elements_cn:47,get_coordination_environ:28,get_coordination_numb:24,get_coordination_of_sit:70,get_coordination_symmetry_measur:26,get_coordination_symmetry_measures_optim:26,get_correct:[41,42,165],get_corrections_dict:165,get_cost_per_kg:39,get_cost_per_mol:39,get_covalent_bond:149,get_critical_composit:83,get_critical_original_kink_ratio:73,get_critical_point_for_sit:133,get_crystal_field_spin:146,get_crystal_system:246,get_csm:28,get_csm_and_map:28,get_d:150,get_data:[117,174,279],get_database_vers:174,get_datafram:179,get_decomp_and_decomp_energi:83,get_decomp_and_e_above_hul:83,get_decomp_and_quasi_e_to_hul:83,get_decomposit:83,get_decomposition_energi:86,get_default_basis_set:184,get_default_geo:184,get_default_scf:184,get_default_unit:184,get_default_xc:184,get_defectsite_multipl:47,get_deformation_matrix:57,get_delta:36,get_delta_imag:21,get_dens:162,get_deriv:261,get_diff_coeff:56,get_dihedr:149,get_dimension:0,get_dimensionality_cheon:54,get_dimensionality_gorai:54,get_dimensionality_larsen:54,get_dir_indir_gap:91,get_direct_band_gap:157,get_direct_band_gap_dict:157,get_displaced_structur:216,get_dist:149,get_distance_and_imag:142,get_do:159,get_doc:[174,214],get_dop:162,get_dopability_limit:46,get_dopants_from_shannon_radii:95,get_dopants_from_substitution_prob:95,get_dos_by_material_id:[174,279],get_dos_dict:[163,243],get_dos_plot:126,get_download_info:174,get_drift_corrected_structur:53,get_e_above_hul:[0,83],get_effective_csm:23,get_effective_ec:56,get_el_amount:89,get_el_amt_dict:140,get_el_sp:146,get_element_do:[162,241,243],get_element_fract:86,get_element_profil:83,get_element_spd_do:162,get_elements_between_band:228,get_elt_projected_plot:163,get_elt_projected_plots_color:163,get_energi:[59,121,124,135,140],get_energy_buckingham:135,get_energy_dens:111,get_energy_relax_structure_buckingham:135,get_energy_tersoff:135,get_entri:[0,39,174],get_entries_in_chemsi:[0,174,279],get_entry_by_material_id:174,get_environ:[6,7,118],get_environment_nod:20,get_environments_figur:28,get_equilibrium_reaction_energi:83,get_equiv_transform:99,get_equivalent_atom:246,get_equivalent_kpoint:157,get_equivalent_qpoint:240,get_exchang:77,get_exchange_group_info:76,get_excitation_spectrum:215,get_exp_entri:174,get_exp_thermo_data:174,get_explanation_dict:165,get_extended_surface_mesh:13,get_extrapolated_conduct:53,get_extrapolated_diffus:53,get_extrem:158,get_extrema:104,get_facet:83,get_factor:99,get_fcm_oper:85,get_fermi:162,get_fermi_interextrapol:[0,162],get_ferromagnetic_structur:76,get_filepath:132,get_film_indic:72,get_first_point:51,get_form_energi:83,get_form_energy_per_atom:83,get_frac_coords_from_ll:142,get_fract:140,get_fractional_coord:142,get_framework_rms_plot:[0,53],get_free_sphere_param:234,get_from_hint:26,get_gap:162,get_gb_data:174,get_geometri:24,get_geometry_from_iucr_symbol:24,get_geometry_from_iupac_symbol:24,get_geometry_from_mp_symbol:24,get_geometry_from_nam:24,get_ggt:56,get_grouped_indic:151,get_gruneisen_paramet:56,get_hal:246,get_hall_carrier_concentr:158,get_hash:93,get_heat_capac:56,get_heisenberg_model:77,get_help:226,get_heteroatom:67,get_high_accuracy_voronoi_nod:234,get_hull_energi:[83,86],get_icohp:160,get_icohp_by_label:160,get_icohp_dict_by_bondlength:160,get_icohp_dict_of_sit:160,get_ieee_rot:151,get_implemented_geometri:24,get_incar_tag:226,get_integer_formula_and_factor:140,get_integer_index:142,get_integrated_diff:228,get_interaction_graph:77,get_interface_react:174,get_interplanar_angl:51,get_interplanar_spac:51,get_interpolated_gap:162,get_interpolated_valu:[148,160,162,241],get_ir_mesh:0,get_ir_reciprocal_mesh:246,get_ir_spectra:242,get_ist_oper:85,get_kink:73,get_kpoint:[173,229,247,249],get_kpoint_degeneraci:157,get_kpoint_weight:246,get_label:[47,100],get_lattic:189,get_lattice_quanta:64,get_lattice_typ:246,get_lattvec:159,get_lin:200,get_line_in_facet:105,get_linear_interpolated_valu:262,get_linearly_independent_vector:37,get_lll_frac_coord:142,get_lll_reduced_lattic:142,get_local_extrema:47,get_local_order_paramet:74,get_locpot_along_slab_plot:100,get_low_energy_ord:77,get_lower_and_upper_f:33,get_lowest_decomposit:39,get_magnet:124,get_magnitude_of_effect_from_speci:78,get_magnitude_of_effect_from_spin_config:78,get_magsymop:189,get_map:93,get_mass:153,get_materials_id:174,get_materials_id_from_task_id:174,get_materials_id_refer:[0,174],get_max_bond_dist:74,get_max_bond_length:92,get_max_capgrav:110,get_max_capvol:110,get_max_inst:113,get_max_muo2:113,get_mft_temperatur:77,get_mi_vec:13,get_miller_index_from_coord:142,get_miller_index_from_site_index:149,get_min_inst:113,get_min_muo2:113,get_minkowski_r:131,get_molecul:186,get_molecule_hash:79,get_moment:161,get_moment_relative_to_crystal_ax:161,get_monolay:100,get_motif_typ:47,get_mp_structur:271,get_msd_plot:53,get_mu_bound:158,get_multipl:41,get_nac_eigendisplacements_along_dir:240,get_nac_frequencies_along_dir:240,get_nam:24,get_nearest_sit:64,get_neighb_voronoi_indic:28,get_neighbor:[0,149],get_neighbor_list:149,get_neighbors_in_shel:149,get_neighbors_of_site_with_index:74,get_neighbors_old:149,get_next_index:61,get_niggli_reduced_lattic:142,get_nmr_quadrupole_mo:146,get_nn:74,get_nn_data:74,get_nn_imag:74,get_nn_info:74,get_nn_shell_info:74,get_no_mixing_energi:73,get_nonmagnetic_structur:76,get_noppmodel:178,get_not_implemented_geometri:24,get_num_division_kpoint:131,get_occup:228,get_okeeffe_distance_predict:74,get_okeeffe_param:74,get_op_valu:47,get_orbital_derivative_between_st:228,get_orbital_resolved_cohp:160,get_ord:149,get_order_paramet:74,get_oriented_slab:72,get_ortho_ax:72,get_orthogonal_c_slab:150,get_oxi_state_decorated_structur:15,get_oxidation_state_decorated_structur:132,get_paramet:74,get_parchg:228,get_partial_dos:159,get_pattern:[49,50,51,52],get_pelecs_and_pion:64,get_percentage_bond_dist_chang:92,get_percentage_lattice_parameter_chang:92,get_percentage_volume_chang:92,get_perturbed_indic:57,get_ph_bs_symm_lin:216,get_ph_bs_symm_line_from_dict:216,get_ph_do:216,get_phonon_band_structure_from_fc:216,get_phonon_band_structure_symm_line_from_fc:216,get_phonon_bandstructure_by_material_id:174,get_phonon_ddb_by_material_id:174,get_phonon_dos_by_material_id:174,get_phonon_dos_from_fc:216,get_phonon_frequ:228,get_phonopy_structur:216,get_piezo:85,get_plot:[0,49,83,104,105,114,163,243,274],get_plot_2d:51,get_plot_2d_concis:51,get_plot_coeff:51,get_plot_data:114,get_plotli:105,get_plotly_figur:114,get_plott:242,get_pmesh:24,get_pmg_structur:216,get_point_group_oper:246,get_point_group_symbol:246,get_pointgroup:246,get_points_in_spher:142,get_points_in_sphere_old:142,get_points_in_sphere_pi:142,get_polarization_chang:64,get_polarization_change_norm:64,get_posit:51,get_potcar:228,get_potcar_file_hash:227,get_potcar_hash:227,get_potential_shift:42,get_pourbaix_domain:86,get_pourbaix_entri:174,get_pourbaix_plot:86,get_power_factor:158,get_predicted_structur:98,get_prim_struct:131,get_primitive_standard:0,get_primitive_standard_structur:[246,247,249],get_primitive_structur:[149,279],get_principal_axi:79,get_product:73,get_projected_plots_dot:163,get_projected_plots_dots_patom_pmorb:163,get_projection_on_el:[157,228],get_projections_on_elements_and_orbit:157,get_prototyp:87,get_pseudos_for_structur:182,get_q2:74,get_q4:74,get_q6:74,get_quasi_e_to_hul:83,get_rand_bec:85,get_rand_fcm:85,get_rand_ist:85,get_ratio:69,get_rdf_figur:29,get_react:174,get_real_summ:42,get_reasonable_repetit:240,get_recip_summ:42,get_reconstructed_band_structur:157,get_recp_symmetry_oper:142,get_reduced_composition_and_factor:140,get_reduced_formula_and_factor:140,get_reduced_structur:149,get_refined_structur:[189,246],get_relaxed_structur:135,get_removals_int_oxid:110,get_rms_anonym:93,get_rms_dist:93,get_rmsd:79,get_rot:13,get_rotation_angle_from_sigma:[69,255],get_s2:51,get_s2_like_s1:93,get_sadf_figur:29,get_same_branch_polarization_data:64,get_scal:151,get_scan_plot:204,get_sect:179,get_seebeck:158,get_seebeck_eff_mass:158,get_self_interact:42,get_set:0,get_shannon_radiu:146,get_shared_symmetry_oper:252,get_shear_reduced_slab:72,get_site_ce_fractions_and_neighbor:23,get_site_coordination_environ:23,get_site_coordination_environments_fract:23,get_site_do:[162,241],get_site_energi:61,get_site_info_for_specie_allc:28,get_site_info_for_specie_c:28,get_site_neighbor:23,get_site_orbital_do:162,get_site_spd_do:162,get_site_symmetri:252,get_site_t2g_eg_resolved_do:162,get_sitej:92,get_sites_in_spher:149,get_slab:150,get_slab_region:150,get_smeared_dens:[162,241],get_sorted_structur:[0,69,72,149,150],get_space_group_info:149,get_space_group_numb:246,get_space_group_oper:246,get_space_group_symbol:246,get_spacegroup_symbol:[2,4],get_spd:[163,274],get_spd_do:[162,163],get_special_carbon:67,get_specific_energi:111,get_spectre_plot:204,get_spectrum:242,get_spin_state_decorated_structur:132,get_stability_criteria:56,get_stabl:[0,174],get_stable_entri:[86,113],get_stable_entries_norm:83,get_stable_entry_at_u:100,get_stable_fcm:85,get_statist:28,get_str:[152,191,200,207,211,227,228],get_strain_from_stress:56,get_strain_state_dict:56,get_structur:[0,26,152,174,186,189,205,224,271,279],get_structure_by_formula:171,get_structure_by_id:171,get_structure_by_material_id:[0,174,279],get_structure_compon:54,get_structure_connect:19,get_structure_from_dict:216,get_structure_from_mp:[0,2,4,7],get_structure_from_prev_run:229,get_structure_property_dict:56,get_structure_with_charg:214,get_structure_with_nod:47,get_structure_with_only_magnetic_atom:76,get_structure_with_spin:76,get_structure_with_total_grosspop:214,get_sub_electrod:[111,112,113],get_subgraphs_as_molecul:70,get_subset_in_chemsi:168,get_substr:174,get_suggested_saxi:161,get_summary_dict:[53,72,88,111,112,113],get_summed_cohp_by_label_and_orbital_list:160,get_summed_cohp_by_label_list:160,get_summed_icohp_by_label_list:160,get_supercell_matrix:93,get_surface_data:174,get_surface_equilibrium:100,get_surface_sit:150,get_sym_eq_kpoint:157,get_symbol_cn_map:24,get_symbol_dict:151,get_symbol_list:56,get_symbol_name_map:24,get_symm_band:158,get_symmetric_sit:150,get_symmetric_wallace_tensor:56,get_symmetrically_distinct_miller_indic:150,get_symmetrically_equivalent_miller_indic:150,get_symmetrized_fcm:85,get_symmetrized_structur:[246,253],get_symmetry_dataset:246,get_symmetry_oper:[0,246],get_symop:189,get_task_data:174,get_tasker2_slab:150,get_tgt:56,get_thermal_conduct:158,get_tick:[163,243],get_ticks_old:163,get_total_ionic_dipol:64,get_trajectori:228,get_trans_mat:69,get_transform:93,get_transition_chempot:83,get_tri_area:105,get_typ:74,get_unique_famili:49,get_unique_site_indic:194,get_unit_primitive_area:100,get_unreconstructed_slab:150,get_unstable_entri:113,get_unstable_fcm:85,get_uvec:151,get_v:82,get_val:15,get_valid_magmom_struct:229,get_valid_path:116,get_valu:[179,183],get_vasp_input:[0,10,229],get_vasp_kpoint_file_sym:131,get_vasprun_outcar:229,get_vbm:157,get_vector_along_lattice_direct:[0,142],get_void_volume_surfarea:234,get_voigt_dict:151,get_volum:159,get_volume_and_charge_for_sit:133,get_volumetricdata_dens:214,get_volumetricdata_imaginari:214,get_volumetricdata_r:214,get_voronoi_nod:234,get_voronoi_polyhedra:74,get_wallace_tensor:56,get_weight:261,get_weights_of_nn_sit:74,get_wigner_seitz_cel:142,get_wt_fract:140,get_wulff_shap:174,get_xas_data:174,get_xrd_plot:[0,126],get_xyz_magmom_with_001_saxi:161,get_yield_stress:56,get_z_ordered_elmap:15,get_zmatrix:204,get_zt:158,getmu_vertices_stability_phas:83,gf_sisso:166,gfactor:224,gflop:179,gfortran:[3,125],gfortranbinari:3,gga:[0,15,26,42,46,82,143,154,165,174,193,227,228,229,258,277],gga_c_am05:[143,154],gga_c_apb:143,gga_c_bgcp:143,gga_c_fract:193,gga_c_ft97:143,gga_c_gam:143,gga_c_hcth_a:143,gga_c_lm:143,gga_c_lyp:[143,154],gga_c_n12:143,gga_c_n12_sx:143,gga_c_op_b88:143,gga_c_op_g96:143,gga_c_op_pb:143,gga_c_op_pw91:143,gga_c_op_xalpha:143,gga_c_optc:143,gga_c_p86:143,gga_c_pb:[143,154],gga_c_pbe_jrgx:143,gga_c_pbe_sol:[143,154],gga_c_pbef:143,gga_c_pbeint:143,gga_c_pbeloc:143,gga_c_pw91:[143,154],gga_c_q2d:143,gga_c_regtpss:143,gga_c_revtca:143,gga_c_rge2:143,gga_c_sogga11:143,gga_c_sogga11_x:143,gga_c_spb:143,gga_c_tca:143,gga_c_wi0:143,gga_c_wi:143,gga_c_wl:143,gga_c_xpb:143,gga_c_zpbeint:143,gga_c_zpbesol:143,gga_def:174,gga_k_absp1:143,gga_k_absp2:143,gga_k_apb:143,gga_k_apbeint:143,gga_k_baltin:143,gga_k_dk:143,gga_k_ernzerhof:143,gga_k_fr_b88:143,gga_k_fr_pw86:143,gga_k_ge2:143,gga_k_golden:143,gga_k_gp85:143,gga_k_gr:143,gga_k_lc94:143,gga_k_lieb:143,gga_k_llp:143,gga_k_ludena:143,gga_k_mey:143,gga_k_ol1:143,gga_k_ol2:143,gga_k_pearson:143,gga_k_perdew:143,gga_k_revapb:143,gga_k_revapbeint:143,gga_k_tfvw:143,gga_k_thakkar:143,gga_k_tw1:143,gga_k_tw2:143,gga_k_tw3:143,gga_k_tw4:143,gga_k_vjk:143,gga_k_vsk:143,gga_k_vw:143,gga_k_yt65:143,gga_lin:174,gga_opt:174,gga_relax:26,gga_stat:174,gga_static_diel:174,gga_uniform:174,gga_x_2d_b86:143,gga_x_2d_b86_mgc:143,gga_x_2d_b88:143,gga_x_2d_pb:143,gga_x_airi:143,gga_x_ak13:143,gga_x_am05:[143,154],gga_x_apb:143,gga_x_b86:143,gga_x_b86_mgc:143,gga_x_b86_r:143,gga_x_b88:[143,154],gga_x_bayesian:143,gga_x_bgcp:143,gga_x_bpccac:143,gga_x_c09x:143,gga_x_cap:143,gga_x_dk87_r1:143,gga_x_dk87_r2:143,gga_x_ev93:143,gga_x_fract:193,gga_x_ft97_a:143,gga_x_ft97_b:143,gga_x_g96:143,gga_x_gam:143,gga_x_hcth_a:143,gga_x_herman:143,gga_x_hjs_b88:143,gga_x_hjs_b88_v2:143,gga_x_hjs_b97x:143,gga_x_hjs_pb:143,gga_x_hjs_pbe_sol:143,gga_x_htb:143,gga_x_ityh:143,gga_x_kt1:143,gga_x_lag:143,gga_x_lambda_ch_n:143,gga_x_lambda_lo_n:143,gga_x_lambda_oc2_n:143,gga_x_lb:143,gga_x_lbm:143,gga_x_lg93:143,gga_x_lv_rpw86:143,gga_x_mb88:143,gga_x_mpb:143,gga_x_mpw91:143,gga_x_n12:143,gga_x_ol2:143,gga_x_optb88_vdw:143,gga_x_optpbe_vdw:143,gga_x_optx:143,gga_x_pb:[143,154],gga_x_pbe_jsjr:143,gga_x_pbe_mol:143,gga_x_pbe_r:[143,154],gga_x_pbe_sol:[143,154],gga_x_pbe_tca:143,gga_x_pbea:143,gga_x_pbef:143,gga_x_pbeint:143,gga_x_pbek1_vdw:143,gga_x_pw86:143,gga_x_pw91:[143,154],gga_x_q2d:143,gga_x_rge2:143,gga_x_rpb:[143,154],gga_x_rpw86:143,gga_x_sfat:143,gga_x_sogga11:143,gga_x_sogga:143,gga_x_ssb:143,gga_x_ssb_d:143,gga_x_ssb_sw:143,gga_x_vmt84_g:143,gga_x_vmt84_pb:143,gga_x_vmt_g:143,gga_x_vmt_pb:143,gga_x_wc:143,gga_x_wpbeh:143,gga_x_xpb:143,gga_xc_b97_d:143,gga_xc_b97_gga1:143,gga_xc_edf1:143,gga_xc_hcth_120:143,gga_xc_hcth_147:143,gga_xc_hcth_407:143,gga_xc_hcth_407p:143,gga_xc_hcth_93:143,gga_xc_hcth_p14:143,gga_xc_hcth_p76:143,gga_xc_kt2:143,gga_xc_mohlyp2:143,gga_xc_mohlyp:143,gga_xc_mpwlyp1w:143,gga_xc_oblyp_d:143,gga_xc_opbe_d:143,gga_xc_opwlyp_d:143,gga_xc_pbe1w:143,gga_xc_pbelyp1w:143,gga_xc_th1:143,gga_xc_th2:143,gga_xc_th3:143,gga_xc_th4:143,gga_xc_th_fc:143,gga_xc_th_fcfo:143,gga_xc_th_fco:143,gga_xc_th_fl:143,gga_xc_vv10:143,gga_xc_xlyp:143,ggau_def:174,ggau_lin:174,ggau_opt:174,ggau_stat:174,ggau_static_diel:174,ggau_uniform:174,ggt:56,ghemic:188,ghost:191,ghost_sit:150,gian:26,giantomassi:[0,242,278],gibb:[0,83,86,88,100,158,163,165,166,204,278],gibbs_binding_energi:100,gibbs_correct:166,gibbs_model:166,gibbscomputedstructureentri:[0,166],gigaflop:179,gin:135,git:[0,1,3,203,208,213,271],github:[0,2,4,79,91,105,133,134,172,174,216,240,242,278],gitlab:159,give:[0,2,4,28,33,39,41,46,61,64,69,70,74,76,78,82,83,87,93,98,99,100,110,131,133,135,140,158,159,161,162,163,174,193,196,204,211,214,228,246,255,262,263,279],give_only_index:246,given:[0,1,2,3,4,9,13,14,15,18,19,20,21,23,24,26,28,29,33,37,39,41,42,43,46,47,50,52,53,54,56,59,61,64,66,69,70,72,73,74,76,78,79,82,83,86,87,88,89,91,92,93,95,96,97,98,99,100,104,105,110,111,113,131,132,133,139,140,142,145,146,147,149,150,151,152,157,158,159,160,161,162,163,165,167,168,172,174,178,179,180,182,184,192,194,200,204,208,213,222,224,227,228,229,230,234,236,237,240,243,246,247,249,251,255,257,258,262,265,269,270,274,277,279],gjf:[2,4,149,279],gkantoniu:278,glaum:26,glob:192,global:[0,2,4,161,180,188,191,192,193,255],global_mo:161,gmail:[174,267],gmatteo:[0,60],gmolecul:184,gnu:3,gnuplot:[44,261],goal:150,godbi:178,goe:[52,193,200,202,264,278],goebel:26,going:[2,3,4,97,149,174,279],gold:191,golden:[60,266],gonz:[26,158],gonze1997:242,good:[3,53,66,70,82,93,97,145,150,179,191,193,227,229,279],good_sect:179,goodal:278,googl:[2,4],googlecod:181,gorai:54,gout:135,gov:[3,144,146,207,234],govern:147,gowoon:54,gpa:[60,88],gpa_to_ev_a3:56,gpaw:154,gpetretto:0,gpoint:228,gpretto:0,gpw:[191,193],grab:[0,2,4,192],grad:133,gradep:133,gradient:[57,58,81,82,133,178,184,188,191,193,215,228,229,258],gradual:87,graef:[50,52,248],grain:[0,6,7,12,68,174,229,255,279],grain_label:69,grainboundari:69,grainboundarygener:69,grainboundarytransform:[0,255],grammar:147,grammat:146,gramschmidt:74,grand:[0,73,83,100,277],grandpotentialphasediagram:[0,73,83],grandpotpdentri:83,grant:[2,4],granular:53,graph:[0,3,6,7,12,18,20,21,36,53,54,66,67,74,77,95,133,137,163,167,172,243,247],graph_data:70,graph_dict:70,graph_obj:[51,105,167],graph_residual_error:167,graph_residual_error_per_speci:167,graph_util:[7,12,16,30],graphic:[2,4,83,163],graphit:271,graphviz:[3,70],grav:110,gravimetr:111,graviometr:114,grazuli:171,great:105,greater:[0,2,4,9,43,74,117,140,149,167,174,193,229,241],greatest:[37,140],greatli:[2,4,168],greedi:162,green:[56,57,70,163,178,270],green_kristoffel:56,green_lagrange_strain:57,grei:[266,276],grep:[0,192,218,223,228,229],grid:[0,23,28,42,47,49,60,82,91,133,158,162,163,177,178,179,180,182,191,193,196,203,213,214,216,218,224,227,228,229,230,242,243,246],grid_off:105,gridspec_kw:266,grip:[2,4],gross:142,grosspop:[0,214],grosspopul:214,ground:[0,73,77,99,137,146,165,168,174,177,180],ground_state_energi:99,ground_state_term_symbol:146,groundstatescfcycl:177,group:[0,2,3,4,6,7,11,24,26,33,41,47,53,54,64,67,70,76,79,87,93,104,133,140,142,146,149,150,151,167,168,174,179,181,189,191,192,200,207,211,223,227,228,229,245,246,247,249,250,251,252,258,277,278,279],group_array_indic:151,group_by_typ:149,group_entries_by_structur:168,group_molecul:79,group_structur:[0,93],grow:[2,4],growth:99,gruneisen:[56,88],gruneisen_paramet:88,gs_input:180,gth:194,gth_basi:191,gth_potenti:191,guarante:[0,2,4,70,76,79,148,150,165,191,246,257,258,279],guard:174,guassian:[193,204],guess:[0,3,53,64,66,76,98,140,149,191,207,229,258,261,279],guess_el:207,guesstim:78,guesstimate_spin:78,gui:278,guid:[0,3,64,279],guidanc:174,guidelin:[0,2,3,4],guido:[0,242,278],gulp:[0,3,59,61,135,232,234],gulp_cal:[0,3,6,7,130],gulp_cmd:135,gulpcal:135,gulpconvergenceerror:135,gulperror:135,gulpio:135,gunter:[2,4,277],gupta:278,gvallver:163,gvallverdu:0,gw_fiesta:203,gw_option:203,gw_qprang:178,gwcalctyp:178,gweight:23,gwpara:178,gzip:[0,117,132,133,189],h2o2:140,h2o:[86,165],h2o_adjust:165,h2o_energi:165,h_gw:229,h_node:267,had:[0,41,61,158],haeberlen:81,haeberlen_valu:81,haeberlennot:81,hafner:44,half:[0,93,150,194,204],halfspac:46,halfspaceinterect:46,halfspaceintersect:86,halit:150,halite_111_octopolar_2x2:150,hall:[158,159,163,171,246],hall_carrier_conc_trac:159,hall_carrier_conc_trace_mu:159,hall_dop:158,hallten:158,halogen:[140,146],halogen_list:80,hamilton:[0,160,163],hamiltonian:[76,77,178,191],hammer:154,hand:[3,116],handel:229,handi:177,handl:[0,2,4,54,100,123,125,129,159,160,161,187,191,208,213,220,242,246],hanmei:[0,278],hanmeitang:0,hansen:154,hanson:87,happen:[41,47,74,79,174],happi:1,haranczyk:[45,47,277],hard:[78,146,207,257,258],harmon:88,harri:81,hart:[0,3,87,134,257],hartman:278,hartre:[177,178,182,191,193,215,228],harvard:278,has:[0,1,2,3,4,10,21,26,28,29,43,46,53,56,60,61,64,66,69,72,74,76,79,83,85,86,89,100,111,116,133,142,145,146,149,150,151,154,158,159,161,163,174,182,184,191,193,194,196,200,204,208,214,215,217,221,227,228,229,230,237,240,246,255,269,278,279],has_antibnd_states_below_efermi:160,has_dojo_report:182,has_eigendisplac:240,has_error:189,has_good_quality_check_occupied_band:214,has_good_quality_maxdevi:214,has_hint:182,has_imaginary_freq:240,has_intersect:23,has_magmom:[247,249],has_materials_project_access:31,has_nac:[216,240],has_opt:184,has_same_structur:180,has_subkei:184,hash:[0,3,79,93,146,151,165,182,227,228,229],hashabl:[79,93,140,147,149,154],hasn:227,hautier:[0,2,4,26,83,96,97,158,229,277,278],have:[0,1,2,3,4,9,13,14,15,18,21,24,26,28,29,36,41,43,46,53,54,57,59,61,64,65,66,67,69,70,72,74,76,77,78,79,80,82,83,92,93,95,99,100,104,105,110,111,112,113,116,117,130,131,135,136,140,144,146,147,149,150,151,152,153,157,158,161,162,163,165,174,177,179,180,181,182,184,188,191,192,193,194,196,207,213,216,224,227,228,229,230,234,243,246,247,255,257,258,259,262,264,270,271,277,278,279],have_consistent_saxi:161,have_equivalent_surfac:150,haven:[0,61],haydock:178,hbar:[47,56],hcp:[74,105,134,258],hdf5:[0,228],he_bcc:271,he_gw:229,head:210,headach:229,header:[0,3,173,179,181,189,192,196,200,201,202,211,217,223,228,232,270],header_pattern:[192,223,228],header_str:200,header_string_from_fil:200,heat:[56,241,243,266],heatmap:266,heavi:[0,3,83,174,279],heavier:166,heavili:[262,279],hedin:227,height:[13,60,74,114,163,255,266],heisenberg:[0,6,7,12,70,75],heisenbergmapp:77,heisenbergmodel:[77,137],heisenbergscreen:77,helmholtz:[88,241],helmholtz_free_energi:241,helmoltz:243,help:[0,1,2,4,6,7,13,43,64,69,70,76,82,83,100,142,150,162,163,174,175,191,213,225,229,242,276],helper:[0,11,13,21,33,47,56,70,74,91,92,100,103,105,117,131,136,140,150,151,174,191,200,218,226,227,242,266],hematit:101,henc:[227,258,264],henchforth:0,heng:0,henkelman:[104,132,228,277],henkelmann:[0,3,132,277],henriqu:278,henriquemiranda:[0,240],herath:278,herbst:278,here:[1,2,3,4,36,54,74,76,79,93,100,150,154,166,182,192,193,216,224,228,264,269,279],herebi:[2,4],herfindahl:71,hermann:248,hessian:[0,133,163,204,215],heteroatom:67,heterostructur:[54,65,99],heurist:[76,78],hex:[0,69,249],hex_angle_tol:142,hex_bipyr:74,hex_length_tol:142,hex_pyr:74,hexagon:[0,69,74,105,142,150,178,180,227,229,246,248,251,255],hf_fraction:193,hf_pv:229,hf_sv_gw:229,hfscreen:229,hfx:193,hg_sv_gw:229,hhi:[0,6,7,12],hick:87,hide:70,hide_image_edg:70,hide_neg:114,hide_unconnected_nod:70,hierarchi:279,high:[0,11,47,76,77,78,96,100,103,134,146,158,159,163,172,180,182,188,191,193,215,216,229,234,246,247,249,276,277,278],highcharg:44,highchart:44,higher:[28,46,47,56,59,74,97,100,158,163,193,228,229,258],highest:[13,47,54,56,83,92,111,144,158,179,191,257,279],highest_protocol:271,highli:[0,1,2,4,178,193,227,228,257,279],highlight:279,highsymmkpath:[159,163,198,227,247],hight:227,hilber:178,hilbert:178,hilberttransform:178,hill:[56,140],hill_formula:140,hillari:[0,278],hin:247,hint:[0,24,26,28,76,182,272],hint_for_accuraci:182,hints_info:24,hints_typ:24,hinuma:[247,249],hiphiv:255,hirerachi:279,hirschman:71,hirshfeld:[192,229],his:248,hist:177,histo:158,histogram:[158,179],histor:[3,146,191],histori:[10,11,174,177,257,258,259,267],historynod:267,hit:261,hitachi:278,hive:[6,7,108,115,117,279],hkil:[105,150],hkill:105,hkl:[49,51,52,54,105,142,150],hkl_list:105,hkl_transform:150,hkl_tuple_to_str:105,hmlli:278,hmodel:77,ho3:229,ho_3:229,hold:[69,150,234],holder:[2,4,166],hole:[42,43,46,158,162],hollow:13,holm:278,home:[2,4],homo:[144,192,193],homogen:[56,178],homogeneous_poisson:56,hongyi:[0,278],hook:[0,1],hop:74,hope:193,hopkin:0,hopp:74,horizont:46,horton:[0,45,47,278],host:[43,47,111,114,168],hot:3,hou:278,hous:0,how:[13,26,28,29,43,59,61,64,67,70,71,93,140,142,149,150,158,159,160,163,166,174,191,192,193,194,228,229,255,261,267,279],howev:[0,2,3,4,10,11,47,64,66,70,74,83,89,100,112,116,149,150,163,180,202,227,228,229,258,279],howto:193,href:172,hse06:193,hse:[0,193,228,229],hsuan:278,html:[0,2,3,4,61,105,154,173,181,199,203,207,226,231,269,270],htmlifi:270,http:[0,1,2,3,4,47,61,64,79,86,87,88,91,100,103,105,131,132,133,134,135,136,137,144,145,146,154,158,159,161,163,166,172,173,174,181,193,196,199,203,207,216,217,224,228,229,231,234,240,242,246,249,262,269,277,279],htz1992213:0,huang:[82,277],hubbard:[165,174,228,229,279],hubbard_u:229,huck:[228,278],huebsch:278,huge:[53,191,193],hui:0,hull:[0,39,73,83,86,105,111,112,113,167,174],human:[166,279],humbert:278,humboldt:278,hund:146,hundr:188,hung:278,hungarian:79,hungarianordermatch:79,hvec:56,hyb:154,hyb_gga_x_n12_sx:143,hyb_gga_x_sogga11_x:143,hyb_gga_xc_b1lyp:143,hyb_gga_xc_b1pw91:143,hyb_gga_xc_b1wc:143,hyb_gga_xc_b3lyp5:143,hyb_gga_xc_b3lyp:143,hyb_gga_xc_b3p86:143,hyb_gga_xc_b3pw91:143,hyb_gga_xc_b97:143,hyb_gga_xc_b97_1:143,hyb_gga_xc_b97_1p:143,hyb_gga_xc_b97_2:143,hyb_gga_xc_b97_3:143,hyb_gga_xc_b97_k:143,hyb_gga_xc_bhandh:143,hyb_gga_xc_bhandhlyp:143,hyb_gga_xc_cam_b3lyp:143,hyb_gga_xc_camy_b3lyp:143,hyb_gga_xc_camy_blyp:143,hyb_gga_xc_cap0:143,hyb_gga_xc_edf2:143,hyb_gga_xc_hjs_b88:143,hyb_gga_xc_hjs_b97x:143,hyb_gga_xc_hjs_pb:143,hyb_gga_xc_hjs_pbe_sol:143,hyb_gga_xc_hpbeint:143,hyb_gga_xc_hse03:143,hyb_gga_xc_hse06:143,hyb_gga_xc_lc_vv10:143,hyb_gga_xc_lcy_blyp:143,hyb_gga_xc_lcy_pb:143,hyb_gga_xc_lrc_wpb:143,hyb_gga_xc_lrc_wpbeh:143,hyb_gga_xc_mb3lyp_rc04:143,hyb_gga_xc_mpw1k:143,hyb_gga_xc_mpw1pw:143,hyb_gga_xc_mpw3lyp:143,hyb_gga_xc_mpw3pw:143,hyb_gga_xc_mpwlyp1m:143,hyb_gga_xc_o3lyp:143,hyb_gga_xc_pbe0_13:143,hyb_gga_xc_pbeh:143,hyb_gga_xc_revb3lyp:143,hyb_gga_xc_sb98_1a:143,hyb_gga_xc_sb98_1b:143,hyb_gga_xc_sb98_1c:143,hyb_gga_xc_sb98_2a:143,hyb_gga_xc_sb98_2b:143,hyb_gga_xc_sb98_2c:143,hyb_gga_xc_tuned_cam_b3lyp:143,hyb_gga_xc_wb97:143,hyb_gga_xc_wb97x:143,hyb_gga_xc_wb97x_d:143,hyb_gga_xc_wb97x_v:143,hyb_gga_xc_x3lyp:143,hyb_mgga_x_dldf:143,hyb_mgga_x_mn12_sx:143,hyb_mgga_x_mn15:143,hyb_mgga_x_ms2h:143,hyb_mgga_x_mvsh:143,hyb_mgga_x_scan0:143,hyb_mgga_xc_b86b95:143,hyb_mgga_xc_b88b95:143,hyb_mgga_xc_bb1k:143,hyb_mgga_xc_m05:143,hyb_mgga_xc_m05_2x:143,hyb_mgga_xc_m06:143,hyb_mgga_xc_m06_2x:143,hyb_mgga_xc_m06_hf:143,hyb_mgga_xc_m08_hx:143,hyb_mgga_xc_m08_so:143,hyb_mgga_xc_m11:143,hyb_mgga_xc_mpw1b95:143,hyb_mgga_xc_mpwb1k:143,hyb_mgga_xc_pw6b95:143,hyb_mgga_xc_pw86b95:143,hyb_mgga_xc_pwb6k:143,hyb_mgga_xc_revtpssh:143,hyb_mgga_xc_tpssh:143,hyb_mgga_xc_wb97m_v:143,hyb_mgga_xc_x1b95:143,hyb_mgga_xc_xb1k:143,hybersten:178,hybrid:[42,46,143,144,193,207,228],hybrid_cbm:[42,43],hybrid_funct:193,hybrid_vbm:[42,43],hybridcelloptset:193,hybridrelaxset:193,hybridstaticset:193,hydrat:165,hydrogen:[0,67,86,133,140,146,188],hydroxid:92,hyperfin:228,hyperplan:[46,86],i_central_sit:20,i_gw:229,ian496:0,iatom:204,ibrion:[228,229],ibz:[178,227],ibzkpt:228,ic102031h:[96,97],icam:158,icharg:229,iclud:0,icohp:[160,163,214],icohpcollect:[0,160,214],icohplist:[160,214],icohpvalu:160,icoop:[160,214],icooplist:[160,214],icor:227,icsd:[0,15,31,97,98,140,146,267],icsd_id:174,icsd_oxidation_st:[140,146],icsd_vol:98,id_gener:261,idea:[79,202,279],ideal:[24,47,74,105,136,146,160,214,255],ident:[33,56,57,58,72,74,93,113,158,193,221,223,228,251,258],identif:[24,26,54,74,133,158,201],identifi:[0,20,23,24,26,28,41,54,56,66,67,69,77,79,96,99,100,105,137,143,158,166,174,191,192,200,202,227,240,242,246,277],identify_potcar:227,ido:228,ids:[171,174],idx1:188,idx2:188,idx:57,ieee:[0,99,151],iek:0,ifftn:228,ignor:[0,1,54,56,70,74,76,79,93,124,146,147,179,180,209,211,228,270,271],ignore_error:56,ignore_ionic_bond:80,ignore_on:270,ignore_warn:79,ignored_speci:93,igor:227,igpar:228,igraph:[0,77],igw:74,igw_ep:74,igw_spp:74,igw_ta:74,iii:[43,74,142,147,149,150],iiipi:146,ijkl:56,ill:162,illustr:[2,4],imag:[0,18,21,28,47,53,54,64,70,74,82,83,92,104,114,142,147,149,163,204,207,217,229,238,243,255,274,276],imag_partxi:228,imag_partxx:228,imag_partxz:228,imag_partyi:228,imag_partyz:228,imag_partzz:228,image_format:[83,114,276],image_index:92,image_label:70,imagej:92,imagenam:28,imaginari:[91,178,214,228,240,242],imcn:278,img_format:[163,204,243,274],immedi:[192,223,228],immut:[0,140,146,149,279],imolecul:[0,149,188,279],impact:[2,4,46,93],imperi:278,implaus:76,implement:[0,10,11,15,24,26,29,40,42,43,45,48,49,50,51,52,54,59,60,68,69,77,79,82,88,93,100,111,116,117,122,124,125,126,127,128,129,132,133,134,137,139,140,144,145,148,150,151,153,154,159,161,163,164,165,166,168,170,172,174,176,178,180,182,191,193,202,203,204,207,208,209,211,212,214,215,218,219,222,224,225,227,228,229,233,234,236,237,242,243,245,249,253,255,256,258,260,273,276,277,279],implementaion:180,implementaiton:249,implementd:207,implemented_geometri:24,impli:[0,2,4,11,92,93,142,147,149,168,193],implic:100,implicit:0,impos:70,imposs:[93,200],improp:[54,64,151,207,229],improv:[0,2,3,4,5,117,140,144,168,228,229],in_array_list:248,in_coord_list:262,in_coord_list_pbc:[13,262],in_d:229,in_d_gw:229,in_plac:147,in_simplex:262,in_unit_plan:[150,255],inaccur:[104,146,193,257],inact:242,inb_set:26,inc:[191,278],inc_molecule_graph:54,inc_orient:54,inc_site_id:54,inc_structur:[116,174,228],inc_vertic:54,incar:[0,116,161,173,213,225,226,227,228,229],incar_input:213,incar_output:213,incar_paramet:0,inch:[60,163,266],inchi:79,inchimolatommapp:79,incid:202,includ:[0,1,2,3,4,10,11,13,18,24,26,28,39,41,42,43,47,52,53,54,56,57,61,64,66,69,70,72,73,74,83,86,97,99,100,109,113,116,140,142,145,147,148,149,150,151,152,153,158,159,1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33,pr3:229,pr_3:229,pra:154,practic:[60,79,229,272],prb55:242,prb:[60,154],prdownload:3,pre:[0,1,53,70,73,77,79,83,150,153,154,165,174,228,229,258,276,279],prealign:79,preambl:227,prec:[42,47,151,229],prec_set:47,preced:[204,227,229],precfock:229,precis:[0,9,42,47,50,51,52,83,97,149,150,151,162,189,193,213,216,228,229,233,252,255,265],precond:151,precondit:151,precondition:[191,193],preconditionar:191,precursor:13,pred_from_comp:97,pred_from_list:97,pred_from_structur:97,predefin:[9,21,193],predicit:[90,102],predict:[0,47,74,83,94,95,96,97,98,103,144,165,172,255],predict_mp:172,predict_structur:172,predictor:[0,227,261],predictor_corrector:227,predictor_corrector_preambl:227,prefactor:37,prefer:[1,43,69,74,78,83,98,104,133,136,147,161,174,178,180,193,228,229,255],preferenti:104,preferred_cc:43,prefix:[0,143],preform:88,preliminari:[0,47,150],prepar:[44,105,229],prepare_symmetri:23,prepend:182,preprocess:93,prerequisit:[79,80],presenc:1,present:[9,10,11,14,28,53,66,67,70,74,76,86,93,96,97,98,100,104,105,110,132,133,146,160,174,180,181,182,189,191,192,193,202,207,208,216,223,227,228,229,240,242,248,255,270,279],preserv:[83,140,142,149,178],preset:[26,74],press:[3,45,47,50,88],pressur:[60,73,88,152],presum:67,pretti:[0,53,82,140,146,149,150,182,193,200,227,269,270],prettier:83,pretty_formula:[174,279],pretty_plot:266,pretty_plot_two_axi:266,pretty_polyfit_plot:266,pretty_print:24,prettyplotlib:0,prettyt:0,prev_band_ord:240,prev_calc_dir:229,prev_chgcar:229,prev_eigvec:240,prev_incar:229,prev_kpoint:229,prev_structur:229,prev_unique_frag_dict:66,prevent:[0,70,98,180,182,207,258],previou:[0,3,10,56,64,66,150,163,210,220,229,246],previous:[0,66,83,117,159,165],previuo:0,prim:249,prim_rec:249,primari:[81,100,255],primarili:[56,83,93,151,211],prime:[37,229],prime_factor:[37,229],primes_less_than:229,primiitv:100,primit:[0,10,11,44,69,76,78,93,100,116,131,149,150,168,180,184,189,198,211,213,216,228,229,246,247,249,255,258,279],primitive_cel:[93,168],primitivecelltransform:[0,258],princip:[56,58,79,81,151,162,191],principal_axis_system:81,principal_invari:151,principl:[2,4,14,53,60,79,81,83,158,165,229,277],print:[0,2,4,47,83,111,112,113,142,146,149,150,153,165,174,180,181,182,183,184,191,192,193,200,202,204,208,209,215,226,227,261,268,269,270,279],print_and_raise_error:261,print_e_dens:193,print_forc:193,print_hartree_potenti:193,print_help:226,print_jupyter_help:226,print_ldo:193,print_link:21,print_mo:193,print_mo_cub:193,print_mot:193,print_pdo:193,print_periodic_t:146,print_plot_lin:261,print_stat:47,print_subelectrod:[111,112,113],print_tabl:182,print_tre:181,printer:[146,182],printlcaorealspacewavefunct:[213,214],printpawrealspacewavefunct:213,prior:[0,1,13,93,165,168,174,255,258],priorit:77,prioriti:[80,227],priority_bond:80,priority_cap:80,prism:217,prismat:[0,6,7,175],pristin:[100,150],privileg:3,prl:154,probabl:[1,3,15,26,69,74,95,96,97,105,140,148,158,255],probe:234,probe_rad:234,problem:[54,56,70,149,174,200,236,237,249,258],proc_dir:127,proc_val:[200,218,227],procar:[0,228],procedur:[0,19,74,85,135,151,181,228,255,279],proceed:3,process:[2,3,4,14,41,43,51,53,61,73,74,77,83,86,99,105,116,117,127,133,135,137,142,149,158,165,168,174,188,191,192,193,204,209,215,218,223,228,229,255,257,258,268,277,279],process_attribut:83,process_entri:[43,165,279],process_multientri:86,process_parsed_coord:223,processed_entri:279,processor:[117,191],procfilefunct:127,prod:279,prod_comp:86,produc:[2,4,46,57,61,70,74,76,100,110,140,151,159,177,178,179,216,228,240,247,249,255],product:[24,33,73,83,86,89,97,100,142,151,174,229],product_entri:89,products_coeff:89,professor:278,profil:[2,4,83,112,114],program:[11,74,130,159,191,192,200,228,229,264,277],programat:249,programmat:[147,279],progress:[1,74,159,162,193,268,279],progression_factor:[191,193],proj:[157,163],project:[0,2,3,4,7,11,13,31,33,51,69,73,83,128,135,142,149,151,157,158,159,161,162,163,165,166,170,172,174,191,192,193,200,202,213,214,215,216,227,228,229,240,241,246,255,262,267,271,277,278],project_and_to2dim:33,project_and_to2dim_ordered_indic:33,project_nam:[191,192,193],projected_eigenvalu:228,projected_hessian:215,projectionpoint:33,promis:54,promolecular:133,pronounc:267,prop:[70,174],prop_i:159,prop_x:159,prop_z:159,proper:[0,61,64,69,101,135,145,174,200,218,221,227,228,229,246,267,270,279],properli:[0,42,69,111,133,140,148,150,174,191,204,227,234,246,266],properly_termin:204,properti:[0,10,13,18,20,23,24,26,28,31,33,41,46,47,55,56,57,58,60,61,64,69,70,72,74,76,77,78,81,82,83,86,88,89,92,100,102,105,110,111,112,113,116,132,133,139,140,141,142,143,145,146,147,149,150,151,152,153,157,158,159,160,161,162,164,166,168,172,174,177,178,179,180,181,182,183,184,188,189,192,193,194,198,200,201,202,203,204,207,210,214,215,218,227,228,229,230,233,234,237,240,242,243,246,247,248,249,251,255,256,257,258,259,262,279],property_data:174,property_dict:56,property_nam:[149,174],proport:[72,142,149,178,227,229],propos:[74,97,99,142],propyl:67,protect:74,protocol:[0,182,229,269,271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:[0,1,2,3,4,10,11,15,19,26,28,29,33,42,46,47,53,54,61,65,66,69,70,73,74,79,83,86,93,100,105,111,131,133,135,140,142,143,146,148,149,150,151,152,153,157,158,159,162,163,174,178,180,188,191,192,193,200,202,208,216,218,223,227,228,229,238,247,255,264,271,275,276,279],whenc:177,whenev:269,where:[0,3,10,13,14,15,23,26,41,42,45,46,47,49,51,52,53,54,64,66,67,70,73,74,79,82,83,88,92,93,97,98,100,104,107,132,135,136,140,149,150,151,157,158,159,161,162,163,166,174,177,178,179,180,181,184,188,191,193,198,201,203,204,207,213,220,227,228,229,230,240,242,246,253,255,257,258,259,262,264,265,279],wherea:[111,150,162,191],wherev:153,whether:[2,4,9,10,11,13,18,24,26,28,29,33,42,43,46,47,49,50,52,53,54,56,57,61,64,66,69,70,72,73,74,76,78,79,80,82,83,86,88,91,93,95,98,100,103,104,110,124,133,135,139,140,142,144,147,149,150,151,152,157,158,160,162,163,164,165,167,173,174,178,188,189,191,192,193,198,200,204,207,214,218,223,227,228,229,238,240,243,246,247,248,249,255,257,258,259,262,266,271,274,276],which:[0,2,3,4,10,11,13,15,18,21,23,24,26,28,29,33,36,42,46,47,51,52,53,56,58,59,61,64,66,69,70,72,74,76,78,79,82,83,85,86,88,92,93,99,100,101,104,107,111,116,117,124,129,133,136,140,142,145,146,147,149,150,151,153,157,158,159,160,161,162,163,164,165,166,167,168,174,182,188,189,191,192,193,194,196,200,202,203,204,207,211,213,214,215,216,218,223,227,228,229,232,240,241,242,243,246,247,249,255,257,258,259,261,262,263,264,265,266,274,276,277,279],whitespac:264,who:[2,4,69,150,207,229,278,279],whole:[51,142,158,202,208,214,229],whom:[2,4],whose:[26,33,47,51,74,82,85,100,174,179,191,265],why:[64,93,191,200,227],wiberg:204,wide:[171,196,258],wider:0,widom:228,width:[13,42,47,60,74,76,82,114,149,163,192,204,215,255,266,276],widthsampl:42,wigner:[0,42,43,92,133,142,163,227],wiki:[0,3,79,145,146,154,161,226,229,262],wikipedia:[79,145,146,262],wild:[0,174,279],wildcard:[174,182,209],wilei:[81,105,134],willem:277,william:[0,2,4,99],wimperi:81,win:0,window:[0,2,4,13,83,276],winner:278,winston:[100,105,150,174,277,278],wip:1,wire:[54,65],wisconsin:278,wise:[107,228],wisesa:[173,229],wish:[42,61,257,277,279],with_dojo_report:182,with_edg:70,with_empty_graph:70,with_head:179,with_label:49,with_lf:178,with_local_env_strategi:70,with_pseudo:180,with_structur:180,within:[0,1,9,13,33,41,43,46,47,49,50,51,52,67,69,74,76,82,83,93,99,100,111,112,113,140,142,147,149,150,151,165,191,193,234,238,240,249,261,262,279],withing:179,without:[0,2,4,26,28,36,41,47,51,66,76,79,80,83,93,103,140,146,149,150,151,158,162,174,177,178,184,192,193,202,207,223,227,228,229,249,264,278,279],wmdrichard:278,won:[105,117,158],wood:[0,150,278],woods_not:150,woodward:44,word:70,work:[0,1,2,3,4,9,15,41,47,54,60,69,82,83,86,87,91,97,98,100,111,112,113,114,116,131,133,140,145,146,147,148,149,150,153,157,161,162,169,171,172,174,191,193,195,203,207,210,214,215,221,227,228,229,230,232,246,248,255,258,262,271,277,278,279],work_funct:100,workflow:[0,2,4,14],workfunctionanalyz:100,working_ion:[47,111],working_ion_entri:[111,112,113],working_ion_symbol:112,workshop:[2,4],world:171,worri:1,worst:[79,179],would:[1,2,3,4,9,10,33,43,47,53,93,97,111,112,136,140,142,146,149,150,161,163,165,180,184,191,193,200,202,222,228,229,255,278,279],wrap:[181,276],wrapper:[3,44,56,59,60,70,130,145,151,160,162,181,188,189,210,241],write:[0,1,2,4,10,11,47,53,72,83,133,140,149,152,158,161,163,168,179,180,184,187,189,191,192,193,195,198,200,202,203,204,207,208,210,211,213,217,218,220,222,224,227,228,229,230,232,233,240,243,264,274],write_all_structur:72,write_cif:229,write_cub:[191,193],write_def:158,write_endpoint_input:229,write_energi:158,write_etre:198,write_fil:[184,188,189,191,195,198,200,203,204,207,208,211,214,215,218,220,227,228,230,232,233,279],write_imag:[83,276],write_incar:213,write_input:[158,202,208,227,229],write_intran:158,write_json:[133,242],write_kpoint:213,write_lammps_input:208,write_lobsterin:213,write_magmom:189,write_mol:0,write_multi_job_fil:220,write_path_cif:229,write_pdb:210,write_phononwebsit:240,write_poscar_with_standard_primit:213,write_proj:158,write_str:198,write_struct:158,write_structur:0,write_topolog:47,write_unk:228,write_vasp_input:[10,11],write_xdatcar:152,writeabl:264,writebasisfunct:213,writematricestofil:213,writer:[184,227],written:[0,1,2,4,14,53,83,135,140,149,159,181,200,207,208,213,224,227,228,233,234,262,277,279],wrong:[0,69,165,184,229],wrongli:146,wrt:[60,83,88,100,151],wrt_cder_between_states_format:228,wsyxbcl:[0,278],wtih:44,wulff:[0,6,7,12,100,174],wulff_area:105,wulff_cv_simp:105,wulff_from_chempot:100,wulff_gform_and_r:100,wulff_pt_list:105,wulfffacet:105,wulffshap:[0,100,105,174],www:[0,1,2,3,4,47,61,103,136,144,146,158,159,174,193,200,213,214,228,229,231,234,279],wyckoff:[0,41,77,246,253],wyckoff_id:77,wyckoff_lett:253,x1b:270,x2y2:140,x86_64:[2,3,4],x_c:87,x_charg:111,x_cross:46,x_diff_weight:74,x_discharg:111,x_form:114,x_min:73,x_name:154,x_offset:72,x_ray_factor:51,x_valu:[261,262],x_y0:33,xaf:107,xane:[107,148,174,200,201,202],xanes_k:107,xangst:178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module","pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package","pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder module","pymatgen.analysis.chemenv.coordination_environments.strategy_files package","pymatgen.analysis.chemenv.coordination_environments.structure_environments module","pymatgen.analysis.chemenv.coordination_environments.voronoi module","pymatgen.analysis.chemenv.utils package","pymatgen.analysis.chemenv.utils.chemenv_config module","pymatgen.analysis.chemenv.utils.chemenv_errors module","pymatgen.analysis.chemenv.utils.coordination_geometry_utils module","pymatgen.analysis.chemenv.utils.defs_utils module","pymatgen.analysis.chemenv.utils.func_utils module","pymatgen.analysis.chemenv.utils.graph_utils module","pymatgen.analysis.chemenv.utils.math_utils module","pymatgen.analysis.chemenv.utils.scripts_utils module","pymatgen.analysis.cost module","pymatgen.analysis.defects 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module","pymatgen.analysis.ferroelectricity package","pymatgen.analysis.ferroelectricity.polarization module","pymatgen.analysis.find_dimension module","pymatgen.analysis.fragmenter module","pymatgen.analysis.functional_groups module","pymatgen.analysis.gb package","pymatgen.analysis.gb.grain module","pymatgen.analysis.graphs module","pymatgen.analysis.hhi module","pymatgen.analysis.interface module","pymatgen.analysis.interface_reactions module","pymatgen.analysis.local_env module","pymatgen.analysis.magnetism package","pymatgen.analysis.magnetism.analyzer module","pymatgen.analysis.magnetism.heisenberg module","pymatgen.analysis.magnetism.jahnteller module","pymatgen.analysis.molecule_matcher module","pymatgen.analysis.molecule_structure_comparator module","pymatgen.analysis.nmr module","pymatgen.analysis.path_finder module","pymatgen.analysis.phase_diagram module","pymatgen.analysis.piezo module","pymatgen.analysis.piezo_sensitivity module","pymatgen.analysis.pourbaix_diagram module","pymatgen.analysis.prototypes module","pymatgen.analysis.quasiharmonic module","pymatgen.analysis.reaction_calculator module","pymatgen.analysis.solar package","pymatgen.analysis.solar.slme module","pymatgen.analysis.structure_analyzer module","pymatgen.analysis.structure_matcher module","pymatgen.analysis.structure_prediction package","pymatgen.analysis.structure_prediction.dopant_predictor module","pymatgen.analysis.structure_prediction.substitution_probability module","pymatgen.analysis.structure_prediction.substitutor module","pymatgen.analysis.structure_prediction.volume_predictor module","pymatgen.analysis.substrate_analyzer module","pymatgen.analysis.surface_analysis module","pymatgen.analysis.thermochemistry module","pymatgen.analysis.topological package","pymatgen.analysis.topological.spillage module","pymatgen.analysis.transition_state module","pymatgen.analysis.wulff module","pymatgen.analysis.xas package","pymatgen.analysis.xas.spectrum module","pymatgen.apps package","pymatgen.apps.battery package","pymatgen.apps.battery.analyzer module","pymatgen.apps.battery.battery_abc module","pymatgen.apps.battery.conversion_battery module","pymatgen.apps.battery.insertion_battery module","pymatgen.apps.battery.plotter module","pymatgen.apps.borg package","pymatgen.apps.borg.hive module","pymatgen.apps.borg.queen module","pymatgen.cli package","pymatgen.cli.feff_plot_cross_section module","pymatgen.cli.feff_plot_dos module","pymatgen.cli.gaussian_analyzer module","pymatgen.cli.get_environment module","pymatgen.cli.pmg module","pymatgen.cli.pmg_analyze module","pymatgen.cli.pmg_config module","pymatgen.cli.pmg_plot module","pymatgen.cli.pmg_potcar module","pymatgen.cli.pmg_query module","pymatgen.cli.pmg_structure module","pymatgen.command_line package","pymatgen.command_line.aconvasp_caller module","pymatgen.command_line.bader_caller module","pymatgen.command_line.critic2_caller module","pymatgen.command_line.enumlib_caller module","pymatgen.command_line.gulp_caller module","pymatgen.command_line.mcsqs_caller module","pymatgen.command_line.vampire_caller module","pymatgen.core package","pymatgen.core.bonds module","pymatgen.core.composition module","pymatgen.core.ion module","pymatgen.core.lattice module","pymatgen.core.libxcfunc module","pymatgen.core.molecular_orbitals module","pymatgen.core.operations module","pymatgen.core.periodic_table module","pymatgen.core.sites module","pymatgen.core.spectrum module","pymatgen.core.structure module","pymatgen.core.surface module","pymatgen.core.tensors module","pymatgen.core.trajectory module","pymatgen.core.units module","pymatgen.core.xcfunc module","pymatgen.dao module","pymatgen.electronic_structure package","pymatgen.electronic_structure.bandstructure module","pymatgen.electronic_structure.boltztrap module","pymatgen.electronic_structure.boltztrap2 module","pymatgen.electronic_structure.cohp module","pymatgen.electronic_structure.core module","pymatgen.electronic_structure.dos module","pymatgen.electronic_structure.plotter module","pymatgen.entries package","pymatgen.entries.compatibility module","pymatgen.entries.computed_entries module","pymatgen.entries.correction_calculator module","pymatgen.entries.entry_tools module","pymatgen.entries.exp_entries module","pymatgen.ext package","pymatgen.ext.cod module","pymatgen.ext.crystalsai module","pymatgen.ext.jhu module","pymatgen.ext.matproj module","pymatgen.io package","pymatgen.io.abinit package","pymatgen.io.abinit.abiinspect module","pymatgen.io.abinit.abiobjects module","pymatgen.io.abinit.abitimer module","pymatgen.io.abinit.inputs module","pymatgen.io.abinit.netcdf module","pymatgen.io.abinit.pseudos module","pymatgen.io.abinit.variable module","pymatgen.io.adf module","pymatgen.io.aiida module","pymatgen.io.ase module","pymatgen.io.atat module","pymatgen.io.babel module","pymatgen.io.cif module","pymatgen.io.cp2k package","pymatgen.io.cp2k.inputs module","pymatgen.io.cp2k.outputs module","pymatgen.io.cp2k.sets module","pymatgen.io.cp2k.utils module","pymatgen.io.cssr module","pymatgen.io.cube module","pymatgen.io.exciting package","pymatgen.io.exciting.inputs module","pymatgen.io.feff package","pymatgen.io.feff.inputs module","pymatgen.io.feff.outputs module","pymatgen.io.feff.sets module","pymatgen.io.fiesta module","pymatgen.io.gaussian module","pymatgen.io.jarvis module","pymatgen.io.lammps package","pymatgen.io.lammps.data module","pymatgen.io.lammps.inputs module","pymatgen.io.lammps.outputs module","pymatgen.io.lammps.utils module","pymatgen.io.lmto module","pymatgen.io.lobster package","pymatgen.io.lobster.inputs module","pymatgen.io.lobster.outputs module","pymatgen.io.nwchem module","pymatgen.io.phonopy module","pymatgen.io.prismatic module","pymatgen.io.pwscf module","pymatgen.io.qchem package","pymatgen.io.qchem.inputs module","pymatgen.io.qchem.outputs module","pymatgen.io.qchem.sets module","pymatgen.io.qchem.utils module","pymatgen.io.shengbte module","pymatgen.io.vasp package","pymatgen.io.vasp.help module","pymatgen.io.vasp.inputs module","pymatgen.io.vasp.outputs module","pymatgen.io.vasp.sets module","pymatgen.io.wannier90 module","pymatgen.io.xcrysden module","pymatgen.io.xr module","pymatgen.io.xyz module","pymatgen.io.zeopp module","pymatgen.optimization package","pymatgen.optimization.linear_assignment module","pymatgen.optimization.linear_assignment_numpy module","pymatgen.optimization.neighbors module","pymatgen.phonon package","pymatgen.phonon.bandstructure module","pymatgen.phonon.dos module","pymatgen.phonon.ir_spectra module","pymatgen.phonon.plotter module","pymatgen.plugins package","pymatgen.symmetry package","pymatgen.symmetry.analyzer module","pymatgen.symmetry.bandstructure module","pymatgen.symmetry.groups module","pymatgen.symmetry.kpath module","pymatgen.symmetry.maggroups module","pymatgen.symmetry.settings module","pymatgen.symmetry.site_symmetries module","pymatgen.symmetry.structure module","pymatgen.transformations package","pymatgen.transformations.advanced_transformations module","pymatgen.transformations.defect_transformations module","pymatgen.transformations.site_transformations module","pymatgen.transformations.standard_transformations module","pymatgen.transformations.transformation_abc module","pymatgen.util package","pymatgen.util.convergence module","pymatgen.util.coord module","pymatgen.util.coord_cython module","pymatgen.util.io_utils module","pymatgen.util.num module","pymatgen.util.plotting module","pymatgen.util.provenance module","pymatgen.util.sequence module","pymatgen.util.serialization module","pymatgen.util.string module","pymatgen.util.testing module","pymatgen.util.typing module","pymatgen.vis package","pymatgen.vis.plotters module","pymatgen.vis.structure_chemview module","pymatgen.vis.structure_vtk module","References","Development 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