{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=10175","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=10173","results":[{"id":"mp-1271198","created_at":"2022-09-04T14:45:56.326871Z","structure_string":"Fe4\n1.0\n2.328461 -0.193624 -0.710011\n1.145816 1.988610 3.247448\n0.349508 -3.784728 2.192002\nFe\n4\ndirect\n0.375904 0.999967 0.466148 Fe\n0.374125 0.500032 0.783829 Fe\n0.875893 0.999966 0.966157 Fe\n0.874077 0.500035 0.283866 Fe\n","nsites":4,"nelements":1,"elements":["Fe"],"chemical_system":"Fe","density":8.705804454618942,"density_atomic":0.09388052622950695,"volume":42.607345321236465,"volume_molar":6.414685773360334,"formula_full":"Fe4","formula_reduced":"Fe","formula_anonymous":"A","energy":-33.6601167,"energy_per_atom":-8.415029175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.6601167,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.6e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:08.734000Z","spacegroup":63},{"id":"mp-882198","created_at":"2022-09-04T14:45:56.332508Z","structure_string":"Ti1 V3 Cr2 P6 O24\n1.0\n7.443298 -4.314149 0.000000\n7.443298 4.314149 0.000000\n4.942809 0.000000 7.041534\nTi V Cr P O\n1 3 2 6 24\ndirect\n0.145685 0.145685 0.145685 Ti\n0.643008 0.643008 0.643008 V\n0.856047 0.856047 0.856047 V\n0.357131 0.357131 0.357131 V\n0.000117 0.000117 0.000117 Cr\n0.499655 0.499655 0.499655 Cr\n0.956526 0.250339 0.544659 P\n0.544659 0.956526 0.250339 P\n0.250339 0.544659 0.956526 P\n0.749997 0.456693 0.043003 P\n0.456693 0.043003 0.749997 P\n0.043003 0.749997 0.456693 P\n0.506967 0.112977 0.311200 O\n0.311200 0.506967 0.112977 O\n0.112977 0.311200 0.506967 O\n0.938502 0.087382 0.740287 O\n0.004145 0.185585 0.381821 O\n0.760239 0.411868 0.553477 O\n0.740287 0.938502 0.087382 O\n0.553477 0.760239 0.411868 O\n0.811373 0.613654 0.006276 O\n0.411868 0.553477 0.760239 O\n0.915089 0.258901 0.060779 O\n0.613654 0.006276 0.811373 O\n0.381821 0.004145 0.185585 O\n0.087382 0.740287 0.938502 O\n0.589378 0.438062 0.241691 O\n0.185585 0.381821 0.004145 O\n0.438062 0.241691 0.589378 O\n0.258901 0.060779 0.915089 O\n0.241691 0.589378 0.438062 O\n0.006276 0.811373 0.613654 O\n0.060779 0.915089 0.258901 O\n0.886850 0.689311 0.491337 O\n0.689311 0.491337 0.886850 O\n0.491337 0.886850 0.689311 O\n","nsites":36,"nelements":5,"elements":["Ti","V","Cr","P","O"],"chemical_system":"Cr-O-P-Ti-V","density":3.2111233130727643,"density_atomic":0.07960579378459041,"volume":452.22839052914077,"volume_molar":7.564952842874268,"formula_full":"Ti1 V3 Cr2 P6 O24","formula_reduced":"TiV3Cr2(PO4)6","formula_anonymous":"AB2C3D6E24","energy":-301.17671814,"energy_per_atom":-8.366019948333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-275.59071814,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.0000009,"is_theoretical":true,"updated_at":"2021-11-28T01:37:12.340000Z","spacegroup":146},{"id":"mp-768240","created_at":"2022-09-04T14:45:56.337207Z","structure_string":"Ba1 Y2 F8\n1.0\n5.323700 3.540174 0.000000\n-5.323700 3.540174 0.000000\n0.000000 0.711346 4.275269\nBa Y F\n1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.674167 0.325833 0.000000 Y\n0.325833 0.674167 0.000000 Y\n0.950883 0.672640 0.064030 F\n0.672640 0.950883 0.064030 F\n0.608801 0.608801 0.725380 F\n0.257833 0.742167 0.500000 F\n0.742167 0.257833 0.500000 F\n0.391199 0.391199 0.274620 F\n0.327360 0.049117 0.935970 F\n0.049117 0.327360 0.935970 F\n","nsites":11,"nelements":3,"elements":["Ba","Y","F"],"chemical_system":"Ba-F-Y","density":4.813394363400828,"density_atomic":0.06825917914710666,"volume":161.1504875599762,"volume_molar":8.822462905716415,"formula_full":"Ba1 Y2 F8","formula_reduced":"BaY2F8","formula_anonymous":"AB2C8","energy":-78.37646703,"energy_per_atom":-7.125133366363636,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-74.68046703,"band_gap":6.8177,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.14e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:13.690000Z","spacegroup":12},{"id":"mp-695119","created_at":"2022-09-04T14:45:56.338131Z","structure_string":"Na6 Zr4 Si4 P2 O24\n1.0\n9.136713 0.000000 0.000000\n4.540978 7.963249 0.000000\n4.498411 2.561176 7.737935\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.053131 0.303255 0.909232 Na\n0.429686 0.012927 0.470794 Na\n0.615190 0.391138 0.245761 Na\n0.390266 0.599931 0.759147 Na\n0.936273 0.711579 0.107375 Na\n0.749493 0.910597 0.671047 Na\n0.159771 0.644862 0.552181 Zr\n0.644580 0.154592 0.054484 Zr\n0.354750 0.846180 0.945888 Zr\n0.851947 0.354692 0.438429 Zr\n0.252586 0.466861 0.237130 Si\n0.468786 0.247942 0.735680 Si\n0.533308 0.752128 0.264393 Si\n0.751981 0.533099 0.757024 Si\n0.044105 0.961679 0.743841 P\n0.953727 0.040550 0.252652 P\n0.106658 0.000826 0.086785 O\n0.007251 0.116246 0.582546 O\n0.067371 0.439116 0.293353 O\n0.269100 0.628195 0.051743 O\n0.425677 0.284024 0.226654 O\n0.253562 0.524694 0.378756 O\n0.049852 0.789232 0.743426 O\n0.427003 0.070875 0.789523 O\n0.287461 0.422670 0.722485 O\n0.475038 0.765779 0.115127 O\n0.776439 0.060459 0.249664 O\n0.372976 0.734305 0.450540 O\n0.637667 0.255947 0.556395 O\n0.224873 0.931874 0.748457 O\n0.521353 0.239627 0.886103 O\n0.713389 0.574166 0.274117 O\n0.585765 0.922234 0.210720 O\n0.936820 0.219440 0.248744 O\n0.749702 0.479855 0.613605 O\n0.579986 0.716990 0.774658 O\n0.738928 0.369500 0.941083 O\n0.931218 0.573522 0.701486 O\n0.993198 0.889187 0.416072 O\n0.893130 0.999228 0.910901 O\n","nsites":40,"nelements":5,"elements":["Na","Zr","Si","P","O"],"chemical_system":"Na-O-P-Si-Zr","density":3.1297096007468,"density_atomic":0.07104845448244711,"volume":562.9960608063925,"volume_molar":8.476103813754037,"formula_full":"Na6 Zr4 Si4 P2 O24","formula_reduced":"Na3Zr2Si2PO12","formula_anonymous":"AB2C2D3E12","energy":-319.21368533,"energy_per_atom":-7.98034213325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-302.72568533,"band_gap":4.4926,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:08.548000Z","spacegroup":1},{"id":"mp-1199715","created_at":"2022-09-04T14:45:56.339257Z","structure_string":"K8 In8 P12 Se40\n1.0\n8.009986 0.000000 0.000000\n0.000000 13.628733 0.000000\n0.000000 5.681491 19.357941\nK In P Se\n8 8 12 40\ndirect\n0.049938 0.320759 0.080247 K\n0.549938 0.179241 0.919753 K\n0.950062 0.679241 0.919753 K\n0.450062 0.820759 0.080247 K\n0.854344 0.402440 0.426863 K\n0.354344 0.097560 0.573137 K\n0.145656 0.597560 0.573137 K\n0.645656 0.902440 0.426863 K\n0.528146 0.467262 0.176188 In\n0.028146 0.032738 0.823812 In\n0.471854 0.532738 0.823812 In\n0.971854 0.967262 0.176188 In\n0.646652 0.399104 0.688181 In\n0.146652 0.100896 0.311819 In\n0.353348 0.600896 0.311819 In\n0.853348 0.899104 0.688181 In\n0.612794 0.448927 0.020072 P\n0.112794 0.051073 0.979928 P\n0.387206 0.551073 0.979928 P\n0.887206 0.948927 0.020072 P\n0.560896 0.225967 0.335901 P\n0.060896 0.274033 0.664099 P\n0.439104 0.774033 0.664099 P\n0.939104 0.725967 0.335901 P\n0.825600 0.183833 0.652581 P\n0.325600 0.316167 0.347419 P\n0.174400 0.816167 0.347419 P\n0.674400 0.683833 0.652581 P\n0.777683 0.535933 0.071225 Se\n0.277683 0.964067 0.928775 Se\n0.222317 0.464067 0.928775 Se\n0.722317 0.035933 0.071225 Se\n0.223151 0.083443 0.070895 Se\n0.723151 0.416557 0.929105 Se\n0.776849 0.916557 0.929105 Se\n0.276849 0.583443 0.070895 Se\n0.516691 0.318277 0.102817 Se\n0.016691 0.181723 0.897183 Se\n0.483309 0.681723 0.897183 Se\n0.983309 0.818277 0.102817 Se\n0.922888 0.132535 0.218788 Se\n0.422888 0.367465 0.781212 Se\n0.077112 0.867465 0.781212 Se\n0.577112 0.632535 0.218788 Se\n0.227909 0.395305 0.244025 Se\n0.727909 0.104695 0.755975 Se\n0.772091 0.604695 0.755975 Se\n0.272091 0.895305 0.244025 Se\n0.734514 0.343295 0.276516 Se\n0.234514 0.156705 0.723484 Se\n0.265486 0.656705 0.723484 Se\n0.765486 0.843295 0.276516 Se\n0.659743 0.154272 0.437891 Se\n0.159743 0.345728 0.562109 Se\n0.340257 0.845728 0.562109 Se\n0.840257 0.654272 0.437891 Se\n0.898090 0.079686 0.589909 Se\n0.398090 0.420314 0.410091 Se\n0.101910 0.920314 0.410091 Se\n0.601910 0.579686 0.589909 Se\n0.634027 0.292163 0.593584 Se\n0.134027 0.207837 0.406416 Se\n0.365973 0.707837 0.406416 Se\n0.865973 0.792163 0.593584 Se\n0.969118 0.383449 0.721866 Se\n0.469118 0.116551 0.278134 Se\n0.030882 0.616551 0.278134 Se\n0.530882 0.883449 0.721866 Se\n","nsites":68,"nelements":4,"elements":["K","In","P","Se"],"chemical_system":"In-K-P-Se","density":3.7414399621797636,"density_atomic":0.032178256591760664,"volume":2113.228223104281,"volume_molar":18.714937966968623,"formula_full":"K8 In8 P12 Se40","formula_reduced":"K2In2P3Se10","formula_anonymous":"A2B2C3D10","energy":-287.82989886,"energy_per_atom":-4.232792630294118,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-268.94989886,"band_gap":1.5675,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0124582,"is_theoretical":false,"updated_at":"2021-11-28T01:37:12.923000Z","spacegroup":14},{"id":"mp-1044669","created_at":"2022-09-04T14:45:57.002507Z","structure_string":"Mg2 Bi4 O8\n1.0\n5.778518 -3.458265 0.000000\n5.778518 3.458265 0.000000\n3.708854 0.000000 5.620967\nMg Bi O\n2 4 8\ndirect\n0.999116 0.999116 0.999116 Mg\n0.375451 0.375451 0.375451 Mg\n0.758463 0.758463 0.758463 Bi\n0.374226 0.880627 0.374226 Bi\n0.880627 0.374226 0.374226 Bi\n0.374226 0.374226 0.880627 Bi\n0.596892 0.596892 0.162295 O\n0.162295 0.596892 0.596892 O\n0.596892 0.162295 0.596892 O\n0.625131 0.625131 0.625131 O\n0.125338 0.125338 0.125338 O\n0.131561 0.618212 0.131561 O\n0.618212 0.131561 0.131561 O\n0.131561 0.131561 0.618212 O\n","nsites":14,"nelements":3,"elements":["Mg","Bi","O"],"chemical_system":"Bi-Mg-O","density":7.484104683631104,"density_atomic":0.06231782174671127,"volume":224.65483560870496,"volume_molar":9.663593160359152,"formula_full":"Mg2 Bi4 O8","formula_reduced":"Mg(BiO2)2","formula_anonymous":"AB2C4","energy":-84.62235495,"energy_per_atom":-6.044453925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-79.12635495,"band_gap":1.3033,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004889,"is_theoretical":true,"updated_at":"2021-11-28T01:37:07.489000Z","spacegroup":160},{"id":"mp-5883","created_at":"2022-09-04T14:45:56.339864Z","structure_string":"Cs2 Mo12 Se14\n1.0\n8.733119 -4.942591 0.000000\n8.733119 4.942591 0.000000\n5.935812 0.000000 8.090902\nCs Mo Se\n2 12 14\ndirect\n0.374126 0.374126 0.374126 Cs\n0.625874 0.625874 0.625874 Cs\n0.303976 0.117524 0.994765 Mo\n0.193435 0.880242 0.060888 Mo\n0.880242 0.060888 0.193435 Mo\n0.939112 0.806565 0.119758 Mo\n0.806565 0.119758 0.939112 Mo\n0.119758 0.939112 0.806565 Mo\n0.994765 0.303976 0.117524 Mo\n0.882476 0.005235 0.696024 Mo\n0.117524 0.994765 0.303976 Mo\n0.005235 0.696024 0.882476 Mo\n0.696024 0.882476 0.005235 Mo\n0.060888 0.193435 0.880242 Mo\n0.984940 0.239423 0.632805 Se\n0.239423 0.632805 0.984940 Se\n0.632805 0.984940 0.239423 Se\n0.015060 0.760577 0.367195 Se\n0.760577 0.367195 0.015060 Se\n0.367195 0.015060 0.760577 Se\n0.167731 0.418230 0.807603 Se\n0.418230 0.807603 0.167731 Se\n0.807603 0.167731 0.418230 Se\n0.832269 0.581770 0.192397 Se\n0.581770 0.192397 0.832269 Se\n0.192397 0.832269 0.581770 Se\n0.779372 0.779372 0.779372 Se\n0.220628 0.220628 0.220628 Se\n","nsites":28,"nelements":3,"elements":["Cs","Mo","Se"],"chemical_system":"Cs-Mo-Se","density":5.997007671744421,"density_atomic":0.040087321835835195,"volume":698.4751965887132,"volume_molar":15.02255696866394,"formula_full":"Cs2 Mo12 Se14","formula_reduced":"CsMo6Se7","formula_anonymous":"AB6C7","energy":-205.40662952,"energy_per_atom":-7.335951054285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-198.79862952,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0020131,"is_theoretical":false,"updated_at":"2021-11-28T01:37:11.771000Z","spacegroup":148},{"id":"mp-1026894","created_at":"2022-09-04T14:45:56.345137Z","structure_string":"Mg14 Cu1 Sb1\n1.0\n6.276642 -0.000000 -0.000000\n-3.138321 5.435731 0.000000\n0.000000 -0.000000 10.304670\nMg Cu Sb\n14 1 1\ndirect\n0.164457 0.832228 0.125000 Mg\n0.166943 0.833471 0.625000 Mg\n0.667772 0.335543 0.125000 Mg\n0.666529 0.333057 0.625000 Mg\n0.667772 0.832228 0.125000 Mg\n0.666529 0.833471 0.625000 Mg\n0.331185 0.168815 0.364305 Mg\n0.331185 0.168815 0.885695 Mg\n0.331185 0.662370 0.364305 Mg\n0.331185 0.662370 0.885695 Mg\n0.837630 0.168815 0.364305 Mg\n0.837630 0.168815 0.885695 Mg\n0.833333 0.666667 0.374590 Mg\n0.833333 0.666667 0.875410 Mg\n0.166667 0.333333 0.125000 Cu\n0.166667 0.333333 0.625000 Sb\n","nsites":16,"nelements":3,"elements":["Mg","Cu","Sb"],"chemical_system":"Cu-Mg-Sb","density":2.4823625995992744,"density_atomic":0.04550934440632739,"volume":351.5761479037136,"volume_molar":13.23275656584214,"formula_full":"Mg14 Cu1 Sb1","formula_reduced":"Mg14CuSb","formula_anonymous":"ABC14","energy":-31.05692189,"energy_per_atom":-1.941057618125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.86492189,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1e-07,"is_theoretical":true,"updated_at":"2021-11-28T01:37:09.871000Z","spacegroup":187},{"id":"mp-1369701","created_at":"2022-09-04T14:45:56.350668Z","structure_string":"Mg4 Sn4 F20\n1.0\n10.308628 0.000000 0.000000\n0.000000 5.363785 0.000000\n0.000000 2.351063 7.711269\nMg Sn F\n4 4 20\ndirect\n0.007187 0.512095 0.788983 Mg\n0.507187 0.487905 0.711017 Mg\n0.992813 0.487905 0.211017 Mg\n0.492813 0.512095 0.288983 Mg\n0.762365 0.095439 0.611972 Sn\n0.262365 0.904561 0.888028 Sn\n0.237635 0.904561 0.388028 Sn\n0.737635 0.095439 0.111972 Sn\n0.899329 0.385588 0.626502 F\n0.399329 0.614412 0.873498 F\n0.100671 0.614412 0.373498 F\n0.600671 0.385588 0.126502 F\n0.595528 0.356408 0.506787 F\n0.095528 0.643592 0.993213 F\n0.404472 0.643592 0.493213 F\n0.904472 0.356408 0.006787 F\n0.413992 0.158206 0.783020 F\n0.913992 0.841794 0.716980 F\n0.586008 0.841794 0.216980 F\n0.086008 0.158206 0.283020 F\n0.140744 0.244640 0.825061 F\n0.640744 0.755360 0.674939 F\n0.859256 0.755360 0.174939 F\n0.359256 0.244640 0.325061 F\n0.678731 0.182363 0.838647 F\n0.178731 0.817637 0.661353 F\n0.321269 0.817637 0.161353 F\n0.821269 0.182363 0.338647 F\n","nsites":28,"nelements":3,"elements":["Mg","Sn","F"],"chemical_system":"F-Mg-Sn","density":3.707667376412838,"density_atomic":0.06566893132181402,"volume":426.38123441943253,"volume_molar":9.170456468201355,"formula_full":"Mg4 Sn4 F20","formula_reduced":"MgSnF5","formula_anonymous":"ABC5","energy":-145.98341516000002,"energy_per_atom":-5.213693398571429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.74341516,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015195,"is_theoretical":true,"updated_at":"2021-11-28T01:37:13.669000Z","spacegroup":14},{"id":"mp-1204701","created_at":"2022-09-04T14:45:56.352902Z","structure_string":"Cd4 N8 O24\n1.0\n8.354576 0.000000 0.000000\n0.000000 8.552305 0.000000\n0.000000 0.000000 9.007244\nCd N O\n4 8 24\ndirect\n0.788940 0.000000 0.750000 Cd\n0.711060 0.500000 0.250000 Cd\n0.211060 0.000000 0.250000 Cd\n0.288940 0.500000 0.750000 Cd\n0.498198 0.248194 0.720887 N\n0.001802 0.251806 0.220887 N\n0.001802 0.748194 0.279113 N\n0.498198 0.751806 0.779113 N\n0.501802 0.751806 0.279113 N\n0.998198 0.748194 0.779113 N\n0.998198 0.251806 0.720887 N\n0.501802 0.248194 0.220887 N\n0.608769 0.266136 0.807347 O\n0.891231 0.233864 0.307347 O\n0.891231 0.766136 0.192653 O\n0.608769 0.733864 0.692653 O\n0.391231 0.733864 0.192653 O\n0.108769 0.766136 0.692653 O\n0.108769 0.233864 0.807347 O\n0.391231 0.266136 0.307347 O\n0.472385 0.144878 0.631941 O\n0.027615 0.355122 0.131941 O\n0.027615 0.644878 0.368059 O\n0.472385 0.855122 0.868059 O\n0.527615 0.855122 0.368059 O\n0.972385 0.644878 0.868059 O\n0.972385 0.355122 0.631941 O\n0.527615 0.144878 0.131941 O\n0.807086 0.984501 0.530662 O\n0.692914 0.515499 0.030662 O\n0.692914 0.484501 0.469338 O\n0.807086 0.015499 0.969338 O\n0.192914 0.015499 0.469338 O\n0.307086 0.484501 0.969338 O\n0.307086 0.515499 0.530662 O\n0.192914 0.984501 0.030662 O\n","nsites":36,"nelements":3,"elements":["Cd","N","O"],"chemical_system":"Cd-N-O","density":2.440030466197001,"density_atomic":0.055937490432670434,"volume":643.5755290690357,"volume_molar":10.765840071514457,"formula_full":"Cd4 N8 O24","formula_reduced":"Cd(NO3)2","formula_anonymous":"AB2C6","energy":-196.25121315,"energy_per_atom":-5.451422587500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-179.76321315,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.588028,"is_theoretical":false,"updated_at":"2021-11-28T01:37:12.444000Z","spacegroup":60},{"id":"mp-1406000","created_at":"2022-09-04T14:45:56.357230Z","structure_string":"Y2 Bi2 O6\n1.0\n1.922718 -3.330246 0.000000\n1.922718 3.330246 0.000000\n0.000000 0.000000 13.152414\nY Bi O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n0.333333 0.666667 0.429085 O\n0.666667 0.333333 0.929085 O\n0.666667 0.333333 0.570915 O\n0.333333 0.666667 0.070915 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n","nsites":10,"nelements":3,"elements":["Y","Bi","O"],"chemical_system":"Bi-O-Y","density":6.819974598344834,"density_atomic":0.05937076243966773,"volume":168.4330736052438,"volume_molar":10.14327677890219,"formula_full":"Y2 Bi2 O6","formula_reduced":"YBiO3","formula_anonymous":"ABC3","energy":-76.91130482,"energy_per_atom":-7.691130482,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-72.78930482,"band_gap":2.2950000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.16e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:12.537000Z","spacegroup":194},{"id":"mp-1228787","created_at":"2022-09-04T14:45:56.358012Z","structure_string":"Ba2 Fe4 P8 H8 O34\n1.0\n0.000000 8.105923 0.000000\n0.049702 0.000000 9.416586\n8.488463 0.000000 -4.350654\nBa Fe P H O\n2 4 8 8 34\ndirect\n0.847648 0.671591 0.846018 Ba\n0.347648 0.328409 0.153982 Ba\n0.339669 0.764052 0.742884 Fe\n0.839669 0.235948 0.257116 Fe\n0.605891 0.258958 0.746499 Fe\n0.105891 0.741042 0.253501 Fe\n0.412384 0.926316 0.507280 P\n0.912384 0.073684 0.492720 P\n0.287720 0.517575 0.910728 P\n0.787720 0.482425 0.089272 P\n0.540431 0.426882 0.516455 P\n0.040431 0.573118 0.483545 P\n0.658612 0.019451 0.911949 P\n0.158612 0.980549 0.088051 P\n0.068108 0.268285 0.508842 H\n0.568108 0.731715 0.491158 H\n0.846052 0.030086 0.751112 H\n0.346052 0.969914 0.248888 H\n0.081389 0.352951 0.790632 H\n0.581389 0.647049 0.209368 H\n0.883721 0.768779 0.501827 H\n0.383721 0.231221 0.498173 H\n0.320300 0.895256 0.630416 O\n0.820300 0.104744 0.369584 O\n0.870378 0.668866 0.513670 O\n0.370378 0.331134 0.486330 O\n0.488772 0.600123 0.564004 O\n0.988772 0.399877 0.435996 O\n0.195532 0.931796 0.912942 O\n0.695532 0.068204 0.087058 O\n0.354771 0.645091 0.870482 O\n0.854771 0.354909 0.129518 O\n0.560127 0.863600 0.844097 O\n0.060127 0.136400 0.155903 O\n0.310693 0.876030 0.354170 O\n0.810693 0.123970 0.645830 O\n0.756754 0.421713 0.911626 O\n0.256754 0.578287 0.088374 O\n0.573345 0.154635 0.891740 O\n0.073345 0.845365 0.108260 O\n0.638825 0.408264 0.645749 O\n0.138825 0.591736 0.354251 O\n0.076848 0.179333 0.538310 O\n0.576848 0.820667 0.461690 O\n0.631311 0.358665 0.358196 O\n0.131311 0.641335 0.641804 O\n0.110340 0.465203 0.825457 O\n0.610340 0.534797 0.174543 O\n0.466570 0.100970 0.565202 O\n0.966570 0.899030 0.434798 O\n0.831471 0.978694 0.823689 O\n0.331471 0.021306 0.176311 O\n0.395844 0.369071 0.856075 O\n0.895844 0.630929 0.143925 O\n0.146926 0.161305 0.885139 O\n0.646926 0.838695 0.114861 O\n","nsites":56,"nelements":5,"elements":["Ba","Fe","P","H","O"],"chemical_system":"Ba-Fe-H-O-P","density":3.317271855443779,"density_atomic":0.08619651976293219,"volume":649.6782022524551,"volume_molar":6.986524254764345,"formula_full":"Ba2 Fe4 P8 H8 O34","formula_reduced":"BaFe2P4H4O17","formula_anonymous":"AB2C4D4E17","energy":-397.10868684,"energy_per_atom":-7.091226550714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-364.72668684,"band_gap":0.9647,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0000033,"is_theoretical":true,"updated_at":"2021-11-28T01:37:08.288000Z","spacegroup":4}]}