Mn-O_entries.json

[{"@module": "pymatgen.entries.computed_entries", "@class": "ComputedStructureEntry", "energy": -31.42682858, "composition": {"Mn": 2.0, "O": 2.0}, "energy_adjustments": [{"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MPRelaxSet Potcar Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Gas Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": -1.40458, "name": "MP Anion Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (-1.405 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": -3.36170030192, "name": "MP Advanced Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (-3.362 eV)"}], "parameters": {"run_type": "GGA+U", "is_hubbard": true, "pseudo_potential": {"functional": "PBE", "labels": ["Mn_pv", "O"], "pot_type": "paw"}, "hubbards": {"Mn": 3.9, "O": 0.0}, "potcar_symbols": ["PBE Mn_pv", "PBE O"], "oxide_type": "oxide"}, "data": {"oxide_type": "oxide"}, "entry_id": "mp-19006", "correction": -4.76628030192, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[2.768974, 5e-05, 1.598707], [0.923025, 2.610708, 1.59873], [-0.878246, -2.578988, 4.71854]], "a": 3.1973553269890105, "b": 3.1974535219122417, "c": 5.448588337565979, "alpha": 89.99985583138601, "beta": 72.93751790695626, "gamma": 59.998925238391344, "volume": 45.386638186518894}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 4.591}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.022389500000000007, 0.015859999999999985, 3.158635], "label": "Mn", "properties": {"magmom": -4.591}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.499999, 0.750001, 0.250001], "xyz": [1.8571915258050005, 1.3133090316699998, 3.178040718563], "label": "O", "properties": {"magmom": 0.0}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.500001, 0.249999, 0.749999], "xyz": [0.9565614741950001, -1.28153903167, 4.737936281436999], "label": "O", "properties": {"magmom": 0.0}}]}}, {"@module": "pymatgen.entries.computed_entries", "@class": "ComputedStructureEntry", "energy": -85.73370849, "composition": {"Mn": 4.0, "O": 8.0}, "energy_adjustments": [{"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MPRelaxSet Potcar Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Gas Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": -5.61832, "name": "MP Anion Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (-5.618 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": -6.72340060384, "name": "MP Advanced Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (-6.723 eV)"}], "parameters": {"run_type": "GGA+U", "is_hubbard": true, "pseudo_potential": {"functional": "PBE", "labels": ["Mn_pv", "O"], "pot_type": "paw"}, "hubbards": {"Mn": 3.9, "O": 0.0}, "potcar_symbols": ["PBE Mn_pv", "PBE O"], "oxide_type": "oxide"}, "data": {"oxide_type": "oxide"}, "entry_id": "mp-19395", "correction": -12.341720603839999, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[2.865569, -0.000728, 0.587157], [1.430411, 7.014927, 0.296261], [0.022098, 0.002584, 7.16407]], "a": 2.9251050521979547, "b": 7.1654062707128485, "c": 7.164104547224308, "alpha": 87.57482286635624, "beta": 78.24361041871992, "gamma": 78.25127452159832, "volume": 143.92681011884497}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.65172, 0.183104, 0.516697], "xyz": [2.1408805747299997, 1.2853218862959999, 4.138562010974], "label": "Mn", "properties": {"magmom": 3.201}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.16706, 0.48647, 0.183322], "xyz": [1.178625045866, 3.4129036220580002, 1.5555441776299999], "label": "Mn", "properties": {"magmom": 3.2}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.834099, 0.516327, 0.819773], "xyz": [3.1468434014819997, 3.623507282489, 6.515625776], "label": "Mn", "properties": {"magmom": 3.202}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.34942, 0.819682, 0.486093], "xyz": [2.1845109523960002, 5.751011079766, 3.930408486452], "label": "Mn", "properties": {"magmom": 3.201}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.836051, 0.709259, 0.623567], "xyz": [3.4240732870339996, 4.976402761093, 5.168296615296], "label": "O", "properties": {"magmom": -0.054}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.457531, 0.378522, 0.710109], "xyz": [1.868220671363, 2.6568060369820006, 5.4680544192389995], "label": "O", "properties": {"magmom": -0.055}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.543632, 0.623959, 0.293333], "xyz": [2.4568148963909997, 4.377389044369, 2.6055101968330003], "label": "O", "properties": {"magmom": -0.054}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.164293, 0.29433, 0.380077], "xyz": [0.9002047388929999, 2.065565977574, 2.906562518521], "label": "O", "properties": {"magmom": -0.052}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.156647, 0.049469, 0.64082], "xyz": [0.533804629262, 0.348563263627, 4.697511455388], "label": "O", "properties": {"magmom": -0.177}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.795471, 0.361934, 0.050233], "xyz": [2.798301461707, 2.538491288002, 0.934166023031], "label": "O", "properties": {"magmom": -0.177}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.844601, 0.953264, 0.361624], "xyz": [3.791812921625, 6.687396938616, 3.369027984941], "label": "O", "properties": {"magmom": -0.177}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.205655, 0.640841, 0.953012], "xyz": [1.527044267522, 4.497765699774999, 7.138052647175999], "label": "O", "properties": {"magmom": -0.177}}]}}, {"@module": "pymatgen.entries.computed_entries", "@class": "ComputedStructureEntry", "energy": -107.75750916, "composition": {"Mn": 6.0, "O": 8.0}, "energy_adjustments": [{"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MPRelaxSet Potcar Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Gas Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": -5.61832, "name": "MP Anion Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (-5.618 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": -10.085100905760001, "name": "MP Advanced Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (-10.085 eV)"}], "parameters": {"run_type": "GGA+U", "is_hubbard": true, "pseudo_potential": {"functional": "PBE", "labels": ["Mn_pv", "O"], "pot_type": "paw"}, "hubbards": {"Mn": 3.9, "O": 0.0}, "potcar_symbols": ["PBE Mn_pv", "PBE O"], "oxide_type": "oxide"}, "data": {"oxide_type": "oxide"}, "entry_id": "mp-18759", "correction": -15.703420905760002, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[-1.411225, 5.010316, -2.713619], [-0.005231, -0.015119, 6.348054], [5.212233, 0.001971, -2.707051]], "a": 5.870140585849883, "b": 6.3480741594942005, "c": 5.87328714160401, "alpha": 117.49296084548875, "beta": 89.99975596506606, "gamma": 117.6525217154401, "volume": 165.45414815955115}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.374136, 0.249108, 0.623737], "xyz": [2.721769414173, 1.8720027087510003, -1.1223993919389998], "label": "Mn", "properties": {"magmom": -4.567}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.625867, 0.750903, 0.376265], "xyz": [1.0740137190770005, 3.12518015983, 2.0498396655740008], "label": "Mn", "properties": {"magmom": -4.567}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.499997, 0.999997, 0.999996], "xyz": [4.501372900436, 2.4919950065250003, 2.2841934248990006], "label": "Mn", "properties": {"magmom": -3.927}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [4e-06, 0.499999, 1e-06], "xyz": [-0.002615927436, -0.007539441646, 3.1740070904190008], "label": "Mn", "properties": {"magmom": 3.823}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.999997, 0.999997, 0.999999], "xyz": [3.7957760371350004, 4.997153012438, 0.9273758037460005], "label": "Mn", "properties": {"magmom": 3.806}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [5e-06, 0.500006, 0.500001], "xyz": [2.6034991247220005, -0.0065490371629999995, 1.8205233131779999], "label": "Mn", "properties": {"magmom": 3.825}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.786014, 0.516723, 0.758504], "xyz": [2.8415539942690002, 3.9318611967710004, -0.9060660293279992], "label": "O", "properties": {"magmom": -0.017}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24077, 0.983639, 0.213991], "xyz": [0.770444893044, 1.19188392154, 5.011550891335], "label": "O", "properties": {"magmom": 0.024}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.759146, 0.016228, 0.230767], "xyz": [0.13140067019300017, 3.8037708407610005, -2.581714827179], "label": "O", "properties": {"magmom": 0.024}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.759229, 0.016358, 0.786008], "xyz": [3.025328321641, 3.805279111530001, -4.084180514827], "label": "O", "properties": {"magmom": 0.024}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.771278, 0.484118, 0.241929], "xyz": [0.17001110064900016, 3.8575039658650003, 0.3253384299109999], "label": "O", "properties": {"magmom": -0.084}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.213985, 0.483274, 0.241496], "xyz": [0.9542244326490001, 1.06530183827, 1.8334336987850004], "label": "O", "properties": {"magmom": -0.017}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22872, 0.51588, 0.758071], "xyz": [3.6257687322630003, 1.139654043741, 0.6020383012190003], "label": "O", "properties": {"magmom": -0.084}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.240853, 0.983771, 0.769233], "xyz": [3.664377746263, 1.1933921640420002, 3.509095192744], "label": "O", "properties": {"magmom": 0.024}}]}}, {"@module": "pymatgen.entries.computed_entries", "@class": "ComputedStructureEntry", "energy": -265.68948764, "composition": {"Mn": 29.0}, "energy_adjustments": [{"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MPRelaxSet Potcar Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Gas Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Anion Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Advanced Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}], "parameters": {"run_type": "GGA", "is_hubbard": false, "pseudo_potential": {"functional": "PBE", "labels": ["Mn_pv"], "pot_type": "paw"}, "hubbards": {}, "potcar_symbols": ["PBE Mn_pv"], "oxide_type": "None"}, "data": {"oxide_type": "None"}, "entry_id": "mp-35", "correction": 0, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[-4.309249, 4.309249, 4.309249], [4.309249, -4.309249, 4.309249], [4.309249, 4.309249, -4.309249]], "a": 7.4638382104653775, "b": 7.4638382104653775, "c": 7.4638382104653775, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 320.0845853552375}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 0.767}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.637573, 0.637573, 0.637573], "xyz": [2.747460812677, 2.747460812677, 2.747460812677], "label": "Mn", "properties": {"magmom": 2.176}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.362427], "xyz": [1.5617881873230002, 1.5617881873230002, -1.5617881873230002], "label": "Mn", "properties": {"magmom": 2.161}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.362427, 0.0, 0.0], "xyz": [-1.5617881873230002, 1.5617881873230002, 1.5617881873230002], "label": "Mn", "properties": {"magmom": 2.177}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.362427, 0.0], "xyz": [1.5617881873230002, -1.5617881873230002, 1.5617881873230002], "label": "Mn", "properties": {"magmom": 2.174}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.391672, 0.712408, 0.391672], "xyz": [3.0699434615920005, 0.30568088706399976, 3.0699434615920005], "label": "Mn", "properties": {"magmom": -0.488}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.320736, 0.0, 0.608328], "xyz": [1.239305538408, 4.003568112936001, -1.239305538408], "label": "Mn", "properties": {"magmom": -0.472}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.608328, 0.0, 0.320736], "xyz": [-1.239305538408, 4.003568112936001, 1.239305538408], "label": "Mn", "properties": {"magmom": -0.504}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.320736, 0.608328, 0.0], "xyz": [1.239305538408, -1.239305538408, 4.003568112936001], "label": "Mn", "properties": {"magmom": -0.482}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.679264, 0.679264, 0.287592], "xyz": [1.239305538408, 1.239305538408, 4.614929887064], "label": "Mn", "properties": {"magmom": -0.475}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.287592, 0.679264, 0.679264], "xyz": [4.614929887064, 1.239305538408, 1.2393055384079998], "label": "Mn", "properties": {"magmom": -0.485}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.608328, 0.320736], "xyz": [4.003568112936001, -1.239305538408, 1.239305538408], "label": "Mn", "properties": {"magmom": -0.485}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.320736, 0.608328], "xyz": [4.003568112936001, 1.239305538408, -1.239305538408], "label": "Mn", "properties": {"magmom": -0.464}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.608328, 0.320736, 0.0], "xyz": [-1.239305538408, 1.239305538408, 4.003568112936001], "label": "Mn", "properties": {"magmom": -0.492}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.391672, 0.391672, 0.712408], "xyz": [3.0699434615920005, 3.0699434615920005, 0.30568088706399976], "label": "Mn", "properties": {"magmom": -0.499}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.712408, 0.391672, 0.391672], "xyz": [0.30568088706399976, 3.0699434615920005, 3.0699434615920005], "label": "Mn", "properties": {"magmom": -0.477}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.679264, 0.287592, 0.679264], "xyz": [1.239305538408, 4.614929887064, 1.2393055384079998], "label": "Mn", "properties": {"magmom": -0.484}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.371604, 0.178119, 0.371604], "xyz": [0.767559122631, 2.435109208161, 0.7675591226309999], "label": "Mn", "properties": {"magmom": 0.123}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.806515, 0.0, 0.628396], "xyz": [-0.7675591226310003, 6.1833887918390005, 0.7675591226310003], "label": "Mn", "properties": {"magmom": 0.135}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.628396, 0.0, 0.806515], "xyz": [0.7675591226310003, 6.1833887918390005, -0.7675591226310003], "label": "Mn", "properties": {"magmom": 0.127}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.806515, 0.628396, 0.0], "xyz": [-0.7675591226310003, 0.7675591226310003, 6.1833887918390005], "label": "Mn", "properties": {"magmom": 0.122}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.193485, 0.193485, 0.821881], "xyz": [3.541689877369, 3.541689877369, -1.874139791839], "label": "Mn", "properties": {"magmom": 0.136}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.821881, 0.193485, 0.193485], "xyz": [-1.8741397918389997, 3.541689877369, 3.541689877369], "label": "Mn", "properties": {"magmom": 0.142}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.628396, 0.806515], "xyz": [6.1833887918390005, 0.7675591226310003, -0.7675591226310003], "label": "Mn", "properties": {"magmom": 0.149}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.806515, 0.628396], "xyz": [6.1833887918390005, -0.7675591226310003, 0.7675591226310003], "label": "Mn", "properties": {"magmom": 0.147}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.628396, 0.806515, 0.0], "xyz": [0.7675591226310003, -0.7675591226310003, 6.1833887918390005], "label": "Mn", "properties": {"magmom": 0.111}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.371604, 0.371604, 0.178119], "xyz": [0.767559122631, 0.767559122631, 2.435109208161], "label": "Mn", "properties": {"magmom": 0.11}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.178119, 0.371604, 0.371604], "xyz": [2.435109208161, 0.767559122631, 0.7675591226309999], "label": "Mn", "properties": {"magmom": 0.144}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.193485, 0.821881, 0.193485], "xyz": [3.541689877369, -1.8741397918389997, 3.541689877369], "label": "Mn", "properties": {"magmom": 0.132}}]}}, {"@module": "pymatgen.entries.computed_entries", "@class": "ComputedStructureEntry", "energy": -39.58364375, "composition": {"O": 8.0}, "energy_adjustments": [{"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MPRelaxSet Potcar Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Gas Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Anion Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Advanced Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}], "parameters": {"run_type": "GGA", "is_hubbard": false, "pseudo_potential": {"functional": "PBE", "labels": ["O"], "pot_type": "paw"}, "hubbards": {}, "potcar_symbols": ["PBE O"], "oxide_type": "None"}, "data": {"oxide_type": "None"}, "entry_id": "mp-12957", "correction": 0, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[3.110107, 4.377428, 0.0], [-3.110107, 4.377428, 0.0], [0.0, 1.908312, 3.953345]], "a": 5.369789702272613, "b": 5.369789702272613, "c": 4.389828171850124, "alpha": 69.2448296788145, "beta": 69.2448296788145, "gamma": 70.78662063844565, "volume": 107.6438082346079}, "sites": [{"species": [{"element": "O", "occu": 1}], "abc": [0.726541, 0.213911, 0.155391], "xyz": [1.59433415141, 4.413295427448, 0.614314232895], "label": "O", "properties": {"magmom": 0.0}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.786089, 0.273459, 0.844609], "xyz": [1.59433415141, 6.249872572552, 3.339030767105], "label": "O", "properties": {"magmom": 0.0}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.273459, 0.786089, 0.844609], "xyz": [-1.59433415141, 6.249872572552, 3.339030767105], "label": "O", "properties": {"magmom": 0.0}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.213911, 0.726541, 0.155391], "xyz": [-1.59433415141, 4.413295427448, 0.614314232895], "label": "O", "properties": {"magmom": 0.0}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.792252, 0.792252, 0.17832], "xyz": [0.0, 7.2763423715519995, 0.7049604804], "label": "O", "properties": {"magmom": -0.0}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.207748, 0.207748, 0.82168], "xyz": [0.0, 3.3868256284480003, 3.2483845196], "label": "O", "properties": {"magmom": -0.0}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.851778, 0.851778, 0.867359], "xyz": [0.0, 9.112385321976, 3.428969365855], "label": "O", "properties": {"magmom": -0.0}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.148222, 0.148222, 0.132641], "xyz": [0.0, 1.550782678024, 0.5243756341450001], "label": "O", "properties": {"magmom": -0.0}}]}}, {"@module": "pymatgen.entries.computed_entries", "@class": "ComputedStructureEntry", "energy": -605.44549615, "composition": {"Mn": 32.0, "O": 48.0}, "energy_adjustments": [{"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MPRelaxSet Potcar Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": 0, "name": "MP Gas Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (0.000 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": -33.70992, "name": "MP Anion Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (-33.710 eV)"}, {"@module": "pymatgen.entries.computed_entries", "@class": "ConstantEnergyAdjustment", "@version": "2020.8.3", "value": -53.78720483072, "name": "MP Advanced Correction", "cls": {"@module": "pymatgen.entries.compatibility", "@class": "MaterialsProjectCompatibility", "@version": "2020.8.3", "compat_type": "Advanced", "correct_peroxide": true, "check_potcar_hash": false}, "description": "Constant energy adjustment (-53.787 eV)"}], "parameters": {"run_type": "GGA+U", "is_hubbard": true, "pseudo_potential": {"functional": "PBE", "labels": ["Mn_pv", "O"], "pot_type": "paw"}, "hubbards": {"Mn": 3.9, "O": 0.0}, "potcar_symbols": ["PBE Mn_pv", "PBE O"], "oxide_type": "oxide"}, "data": {"oxide_type": "oxide"}, "entry_id": "mp-1172875", "correction": -87.49712483072, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": null, "lattice": {"matrix": [[9.580269, 0.0, 0.0], [0.0, 9.608742, 0.0], [0.0, 0.0, 9.658434]], "a": 9.580269, "b": 9.608742, "c": 9.658434, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 889.1007007723838}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.7901345, 4.804371, 0.0], "label": "Mn", "properties": {"magmom": 3.954}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.7901345, 0.0, 4.829217], "label": "Mn", "properties": {"magmom": 3.947}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.804371, 4.829217], "label": "Mn", "properties": {"magmom": 3.95}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 3.95}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.829217], "label": "Mn", "properties": {"magmom": 3.958}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.804371, 0.0], "label": "Mn", "properties": {"magmom": 3.961}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.7901345, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 3.958}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.7901345, 4.804371, 4.829217], "label": "Mn", "properties": {"magmom": 3.96}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.509136, 0.758839, 0.285941], "xyz": [4.877659837584, 7.291488170538, 2.761742276394], "label": "Mn", "properties": {"magmom": 3.994}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.490864, 0.258839, 0.214059], "xyz": [4.702609162416, 2.4871171705379997, 2.067474723606], "label": "Mn", "properties": {"magmom": 3.994}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.990864, 0.241161, 0.785941], "xyz": [9.492743662415998, 2.3172538294619995, 7.590959276394], "label": "Mn", "properties": {"magmom": 3.994}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.009136, 0.741161, 0.714059], "xyz": [0.087525337584, 7.121624829461999, 6.896691723606], "label": "Mn", "properties": {"magmom": 3.995}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.490864, 0.241161, 0.714059], "xyz": [4.702609162416, 2.3172538294619995, 6.896691723606], "label": "Mn", "properties": {"magmom": 3.994}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.509136, 0.741161, 0.785941], "xyz": [4.877659837584, 7.121624829461999, 7.590959276394], "label": "Mn", "properties": {"magmom": 3.994}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.009136, 0.758839, 0.214059], "xyz": [0.087525337584, 7.291488170538, 2.067474723606], "label": "Mn", "properties": {"magmom": 3.994}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.990864, 0.258839, 0.285941], "xyz": [9.492743662415998, 2.4871171705379997, 2.761742276394], "label": "Mn", "properties": {"magmom": 3.995}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.256414, 0.787943, 0.999876], "xyz": [2.4565150953659995, 7.571140997705999, 9.657236354184], "label": "Mn", "properties": {"magmom": 3.983}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.743586, 0.287943, 0.500124], "xyz": [7.1237539046339995, 2.766769997706, 4.830414645816], "label": "Mn", "properties": {"magmom": 3.983}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.243586, 0.212057, 0.499876], "xyz": [2.3336194046339997, 2.0376010022939997, 4.828019354184], "label": "Mn", "properties": {"magmom": 3.983}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.756414, 0.712057, 0.000124], "xyz": [7.246649595366, 6.841972002294, 0.001197645816], "label": "Mn", "properties": {"magmom": 3.983}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.743586, 0.212057, 0.000124], "xyz": [7.1237539046339995, 2.0376010022939997, 0.001197645816], "label": "Mn", "properties": {"magmom": 3.983}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.256414, 0.712057, 0.499876], "xyz": [2.4565150953659995, 6.841972002294, 4.828019354184], "label": "Mn", "properties": {"magmom": 3.983}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.756414, 0.787943, 0.500124], "xyz": [7.246649595366, 7.571140997705999, 4.830414645816], "label": "Mn", "properties": {"magmom": 3.983}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.243586, 0.287943, 0.999876], "xyz": [2.3336194046339997, 2.766769997706, 9.657236354184], "label": "Mn", "properties": {"magmom": 3.983}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.215751, 0.511796, 0.246639], "xyz": [2.066952617019, 4.917715720632, 2.382146503326], "label": "Mn", "properties": {"magmom": 3.993}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.784249, 0.011796, 0.253361], "xyz": [7.5133163829809995, 0.11334472063199999, 2.447070496674], "label": "Mn", "properties": {"magmom": 3.993}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.284249, 0.488204, 0.746639], "xyz": [2.7231818829809997, 4.691026279368, 7.211363503326], "label": "Mn", "properties": {"magmom": 3.993}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.715751, 0.988204, 0.753361], "xyz": [6.857087117019, 9.495397279368, 7.276287496674], "label": "Mn", "properties": {"magmom": 3.993}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.784249, 0.488204, 0.753361], "xyz": [7.5133163829809995, 4.691026279368, 7.276287496674], "label": "Mn", "properties": {"magmom": 3.993}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.215751, 0.988204, 0.746639], "xyz": [2.066952617019, 9.495397279368, 7.211363503326], "label": "Mn", "properties": {"magmom": 3.993}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.715751, 0.511796, 0.253361], "xyz": [6.857087117019, 4.917715720632, 2.447070496674], "label": "Mn", "properties": {"magmom": 3.993}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.284249, 0.011796, 0.246639], "xyz": [2.7231818829809997, 0.11334472063199999, 2.382146503326], "label": "Mn", "properties": {"magmom": 3.993}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.148653, 0.92325, 0.125336], "xyz": [1.424135727657, 8.871271051499999, 1.210549483824], "label": "O", "properties": {"magmom": -0.066}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.851347, 0.42325, 0.374664], "xyz": [8.156133272342998, 4.0669000515, 3.618667516176], "label": "O", "properties": {"magmom": -0.066}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.351347, 0.07675, 0.625336], "xyz": [3.365998772343, 0.7374709485, 6.039766483824], "label": "O", "properties": {"magmom": -0.066}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.648653, 0.57675, 0.874664], "xyz": [6.214270227657, 5.541841948499999, 8.447884516176], "label": "O", "properties": {"magmom": -0.067}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.851347, 0.07675, 0.874664], "xyz": [8.156133272342998, 0.7374709485, 8.447884516176], "label": "O", "properties": {"magmom": -0.066}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.148653, 0.57675, 0.625336], "xyz": [1.424135727657, 5.541841948499999, 6.039766483824], "label": "O", "properties": {"magmom": -0.066}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.648653, 0.92325, 0.374664], "xyz": [6.214270227657, 8.871271051499999, 3.618667516176], "label": "O", "properties": {"magmom": -0.066}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.351347, 0.42325, 0.125336], "xyz": [3.365998772343, 4.0669000515, 1.210549483824], "label": "O", "properties": {"magmom": -0.067}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.093362, 0.639767, 0.352725], "xyz": [0.8944330743779999, 6.147356043114, 3.40677113265], "label": "O", "properties": {"magmom": -0.046}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.906638, 0.139767, 0.147275], "xyz": [8.685835925622, 1.342985043114, 1.4224458673499998], "label": "O", "properties": {"magmom": -0.046}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.406638, 0.360233, 0.852725], "xyz": [3.8957014256219997, 3.461385956886, 8.23598813265], "label": "O", "properties": {"magmom": -0.046}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.593362, 0.860233, 0.647275], "xyz": [5.684567574377999, 8.265756956886, 6.25166286735], "label": "O", "properties": {"magmom": -0.047}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.906638, 0.360233, 0.647275], "xyz": [8.685835925622, 3.461385956886, 6.25166286735], "label": "O", "properties": {"magmom": -0.046}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.093362, 0.860233, 0.852725], "xyz": [0.8944330743779999, 8.265756956886, 8.23598813265], "label": "O", "properties": {"magmom": -0.046}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.593362, 0.639767, 0.147275], "xyz": [5.684567574377999, 6.147356043114, 1.4224458673499998], "label": "O", "properties": {"magmom": -0.046}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.406638, 0.139767, 0.352725], "xyz": [3.8957014256219997, 1.342985043114, 3.40677113265], "label": "O", "properties": {"magmom": -0.047}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.377278, 0.8579, 0.416654], "xyz": [3.6144247277819996, 8.2433397618, 4.024225159836], "label": "O", "properties": {"magmom": -0.083}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.622722, 0.3579, 0.083346], "xyz": [5.965844272218, 3.4389687617999996, 0.804991840164], "label": "O", "properties": {"magmom": -0.082}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.122722, 0.1421, 0.916654], "xyz": [1.1757097722179999, 1.3654022382, 8.853442159836], "label": "O", "properties": {"magmom": -0.082}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.877278, 0.6421, 0.583346], "xyz": [8.404559227782, 6.1697732381999995, 5.634208840164], "label": "O", "properties": {"magmom": -0.082}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.622722, 0.1421, 0.583346], "xyz": [5.965844272218, 1.3654022382, 5.634208840164], "label": "O", "properties": {"magmom": -0.083}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.377278, 0.6421, 0.916654], "xyz": [3.6144247277819996, 6.1697732381999995, 8.853442159836], "label": "O", "properties": {"magmom": -0.082}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.877278, 0.8579, 0.083346], "xyz": [8.404559227782, 8.2433397618, 0.804991840164], "label": "O", "properties": {"magmom": -0.082}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.122722, 0.3579, 0.416654], "xyz": [1.1757097722179999, 3.4389687617999996, 4.024225159836], "label": "O", "properties": {"magmom": -0.082}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.361212, 0.58585, 0.372296], "xyz": [3.4605081260279995, 5.629281500699999, 3.595796344464], "label": "O", "properties": {"magmom": -0.074}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.638788, 0.08585, 0.127704], "xyz": [6.119760873972, 0.8249105006999999, 1.233420655536], "label": "O", "properties": {"magmom": -0.075}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.138788, 0.41415, 0.872296], "xyz": [1.3296263739719998, 3.9794604993, 8.425013344463999], "label": "O", "properties": {"magmom": -0.074}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.861212, 0.91415, 0.627704], "xyz": [8.250642626028, 8.7838314993, 6.062637655536], "label": "O", "properties": {"magmom": -0.074}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.638788, 0.41415, 0.627704], "xyz": [6.119760873972, 3.9794604993, 6.062637655536], "label": "O", "properties": {"magmom": -0.074}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.361212, 0.91415, 0.872296], "xyz": [3.4605081260279995, 8.7838314993, 8.425013344463999], "label": "O", "properties": {"magmom": -0.075}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.861212, 0.58585, 0.127704], "xyz": [8.250642626028, 5.629281500699999, 1.233420655536], "label": "O", "properties": {"magmom": -0.074}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.138788, 0.08585, 0.372296], "xyz": [1.3296263739719998, 0.8249105006999999, 3.595796344464], "label": "O", "properties": {"magmom": -0.074}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.41963, 0.878812, 0.146192], "xyz": [4.02016828047, 8.444277774504, 1.4119857833279998], "label": "O", "properties": {"magmom": -0.068}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.58037, 0.378812, 0.353808], "xyz": [5.56010071953, 3.6399067745039995, 3.417231216672], "label": "O", "properties": {"magmom": -0.068}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08037, 0.121188, 0.646192], "xyz": [0.7699662195299999, 1.164464225496, 6.241202783328], "label": "O", "properties": {"magmom": -0.069}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.91963, 0.621188, 0.853808], "xyz": [8.81030278047, 5.968835225495999, 8.246448216672], "label": "O", "properties": {"magmom": -0.068}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.58037, 0.121188, 0.853808], "xyz": [5.56010071953, 1.164464225496, 8.246448216672], "label": "O", "properties": {"magmom": -0.068}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.41963, 0.621188, 0.646192], "xyz": [4.02016828047, 5.968835225495999, 6.241202783328], "label": "O", "properties": {"magmom": -0.068}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.91963, 0.878812, 0.353808], "xyz": [8.81030278047, 8.444277774504, 3.417231216672], "label": "O", "properties": {"magmom": -0.069}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08037, 0.378812, 0.146192], "xyz": [0.7699662195299999, 3.6399067745039995, 1.4119857833279998], "label": "O", "properties": {"magmom": -0.068}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.138498, 0.653634, 0.088196], "xyz": [1.326848095962, 6.280600468428, 0.851835245064], "label": "O", "properties": {"magmom": -0.039}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.861502, 0.153634, 0.411804], "xyz": [8.253420904038, 1.4762294684279997, 3.9773817549359998], "label": "O", "properties": {"magmom": -0.039}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.361502, 0.346366, 0.588196], "xyz": [3.4632864040379996, 3.3281415315719998, 5.681052245064], "label": "O", "properties": {"magmom": -0.038}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.638498, 0.846366, 0.911804], "xyz": [6.116982595962, 8.132512531571999, 8.806598754936], "label": "O", "properties": {"magmom": -0.039}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.861502, 0.346366, 0.911804], "xyz": [8.253420904038, 3.3281415315719998, 8.806598754936], "label": "O", "properties": {"magmom": -0.039}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.138498, 0.846366, 0.588196], "xyz": [1.326848095962, 8.132512531571999, 5.681052245064], "label": "O", "properties": {"magmom": -0.039}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.638498, 0.653634, 0.411804], "xyz": [6.116982595962, 6.280600468428, 3.9773817549359998], "label": "O", "properties": {"magmom": -0.038}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.361502, 0.153634, 0.088196], "xyz": [3.4632864040379996, 1.4762294684279997, 0.851835245064], "label": "O", "properties": {"magmom": -0.039}}]}}]