HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11542",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11540",
"results": [
{
"id": "mp-775597",
"created_at": "2022-09-04T14:47:17.464663Z",
"structure_string": "Li12 Cr8 P12 O48\n1.0\n8.726337 0.000000 0.000000\n0.000000 8.684401 0.000000\n0.000000 8.693317 12.123615\nLi Cr P O\n12 8 12 48\ndirect\n0.907900 0.388646 0.696709 Li\n0.289781 0.328572 0.752690 Li\n0.228438 0.034018 0.177349 Li\n0.728438 0.965982 0.322651 Li\n0.789781 0.671428 0.747310 Li\n0.407900 0.611354 0.803291 Li\n0.592100 0.388646 0.196709 Li\n0.210219 0.328572 0.252690 Li\n0.271562 0.034018 0.677349 Li\n0.771562 0.965982 0.822651 Li\n0.710219 0.671428 0.247310 Li\n0.092100 0.611354 0.303291 Li\n0.542801 0.134652 0.113159 Cr\n0.963856 0.363171 0.887939 Cr\n0.463856 0.636829 0.612061 Cr\n0.042801 0.865348 0.386841 Cr\n0.957199 0.134652 0.613159 Cr\n0.536144 0.363171 0.387939 Cr\n0.036144 0.636829 0.112061 Cr\n0.457199 0.865348 0.886841 Cr\n0.750719 0.543091 0.494350 P\n0.609494 0.251372 0.852125 P\n0.900160 0.956542 0.147992 P\n0.400160 0.043458 0.352008 P\n0.109494 0.748628 0.647875 P\n0.250719 0.456909 0.005650 P\n0.749281 0.543091 0.994350 P\n0.890506 0.251372 0.352125 P\n0.599840 0.956542 0.647992 P\n0.099840 0.043458 0.852008 P\n0.390506 0.748628 0.147875 P\n0.249281 0.456909 0.505650 P\n0.141900 0.625150 0.425187 O\n0.321994 0.478049 0.592525 O\n0.099238 0.237237 0.837232 O\n0.404967 0.910161 0.162797 O\n0.636555 0.553260 0.567964 O\n0.774470 0.333588 0.814313 O\n0.840649 0.732293 0.426184 O\n0.580558 0.184726 0.969693 O\n0.937782 0.123543 0.032632 O\n0.736370 0.966885 0.186357 O\n0.023828 0.934879 0.230112 O\n0.486700 0.407371 0.776533 O\n0.986700 0.592629 0.723467 O\n0.523828 0.065121 0.269888 O\n0.236370 0.033115 0.313643 O\n0.437782 0.876457 0.467368 O\n0.080558 0.815274 0.530307 O\n0.340649 0.267707 0.073816 O\n0.274470 0.666412 0.685687 O\n0.136555 0.446740 0.932036 O\n0.904967 0.089839 0.337203 O\n0.599238 0.762763 0.662768 O\n0.821994 0.521951 0.907475 O\n0.641900 0.374850 0.074813 O\n0.358100 0.625150 0.925187 O\n0.178006 0.478049 0.092525 O\n0.400762 0.237237 0.337232 O\n0.095033 0.910161 0.662797 O\n0.863445 0.553260 0.067964 O\n0.725530 0.333588 0.314313 O\n0.659351 0.732293 0.926184 O\n0.919442 0.184726 0.469693 O\n0.562218 0.123543 0.532632 O\n0.763630 0.966885 0.686357 O\n0.476172 0.934879 0.730112 O\n0.013300 0.407371 0.276533 O\n0.513300 0.592629 0.223467 O\n0.976172 0.065121 0.769888 O\n0.263630 0.033115 0.813643 O\n0.062218 0.876457 0.967368 O\n0.419442 0.815274 0.030307 O\n0.159351 0.267707 0.573816 O\n0.225530 0.666412 0.185687 O\n0.363445 0.446740 0.432036 O\n0.595033 0.089839 0.837203 O\n0.900762 0.762763 0.162768 O\n0.678006 0.521951 0.407475 O\n0.858100 0.374850 0.574813 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.962116325708347,
"density_atomic": 0.08707349987705883,
"volume": 918.7640339822556,
"volume_molar": 6.916157922333208,
"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -615.6491114099999,
"energy_per_atom": -7.6956138926249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.68111141,
"band_gap": 2.7254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9993666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.704000Z",
"spacegroup": 14
},
{
"id": "mp-1326042",
"created_at": "2022-09-04T14:47:21.529087Z",
"structure_string": "Ca12 Co8 Ge12 O48\n1.0\n-6.206559 6.206559 6.206559\n6.206559 -6.206559 6.206559\n6.206559 6.206559 -6.206559\nCa Co Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.415752 0.815183 0.797619 O\n0.881867 0.399432 0.084248 O\n0.100568 0.982435 0.684817 O\n0.517565 0.618133 0.702381 O\n0.684817 0.084248 0.702381 O\n0.618133 0.702381 0.517565 O\n0.618133 0.415752 0.100568 O\n0.702381 0.517565 0.618133 O\n0.815183 0.517565 0.399432 O\n0.982435 0.797619 0.881867 O\n0.797619 0.881867 0.982435 O\n0.702381 0.684817 0.084248 O\n0.415752 0.100568 0.618133 O\n0.399432 0.815183 0.517565 O\n0.084248 0.702381 0.684817 O\n0.100568 0.618133 0.415752 O\n0.517565 0.399432 0.815183 O\n0.084248 0.881867 0.399432 O\n0.982435 0.684817 0.100568 O\n0.184817 0.482435 0.600568 O\n0.684817 0.100568 0.982435 O\n0.797619 0.415752 0.815183 O\n0.399432 0.084248 0.881867 O\n0.881867 0.982435 0.797619 O\n0.584248 0.184817 0.202381 O\n0.118133 0.600568 0.915752 O\n0.899432 0.017565 0.315183 O\n0.482435 0.381867 0.297619 O\n0.315183 0.915752 0.297619 O\n0.381867 0.297619 0.482435 O\n0.381867 0.584248 0.899432 O\n0.297619 0.482435 0.381867 O\n0.118133 0.017565 0.202381 O\n0.600568 0.915752 0.118133 O\n0.202381 0.584248 0.184817 O\n0.184817 0.202381 0.584248 O\n0.315183 0.899432 0.017565 O\n0.017565 0.315183 0.899432 O\n0.915752 0.118133 0.600568 O\n0.482435 0.600568 0.184817 O\n0.899432 0.381867 0.584248 O\n0.915752 0.297619 0.315183 O\n0.600568 0.184817 0.482435 O\n0.584248 0.899432 0.381867 O\n0.297619 0.315183 0.915752 O\n0.202381 0.118133 0.017565 O\n0.017565 0.202381 0.118133 O\n0.815183 0.797619 0.415752 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Ge",
"O"
],
"chemical_system": "Ca-Co-Ge-O",
"density": 4.500702210484179,
"density_atomic": 0.08365219306645713,
"volume": 956.340737372472,
"volume_molar": 7.199023168724024,
"formula_full": "Ca12 Co8 Ge12 O48",
"formula_reduced": "Ca3Co2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -562.57906245,
"energy_per_atom": -7.032238280625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.49906245,
"band_gap": 2.1129999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0148295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.978000Z",
"spacegroup": 230
},
{
"id": "mp-1209458",
"created_at": "2022-09-04T14:48:19.267291Z",
"structure_string": "Sm4 Sn6 Pb6 S24\n1.0\n-3.968548 0.000000 0.000000\n0.000000 0.000000 -11.719542\n0.000000 -20.605567 0.000000\nSm Sn Pb S\n4 6 6 24\ndirect\n0.500000 0.649643 0.412316 Sm\n0.500000 0.149643 0.587684 Sm\n0.500000 0.824978 0.894396 Sm\n0.500000 0.324978 0.105604 Sm\n0.000000 0.001686 0.749917 Sn\n0.000000 0.501686 0.250083 Sn\n0.000000 0.518601 0.911828 Sn\n0.000000 0.018601 0.088172 Sn\n0.000000 0.994178 0.424736 Sn\n0.000000 0.494178 0.575264 Sn\n0.500000 0.403218 0.742535 Pb\n0.500000 0.903218 0.257465 Pb\n0.500000 0.198632 0.913639 Pb\n0.500000 0.698632 0.086361 Pb\n0.500000 0.770998 0.622923 Pb\n0.500000 0.270998 0.377077 Pb\n0.000000 0.994748 0.874817 S\n0.000000 0.494748 0.125183 S\n0.000000 0.982143 0.626709 S\n0.000000 0.482143 0.373291 S\n0.000000 0.683146 0.511675 S\n0.000000 0.183146 0.488325 S\n0.500000 0.645800 0.257937 S\n0.500000 0.145800 0.742063 S\n0.500000 0.851372 0.756131 S\n0.500000 0.351372 0.243869 S\n0.500000 0.599215 0.841209 S\n0.500000 0.099215 0.158791 S\n0.500000 0.437948 0.981777 S\n0.500000 0.937948 0.018223 S\n0.500000 0.934803 0.489864 S\n0.500000 0.434803 0.510136 S\n0.000000 0.337894 0.842752 S\n0.000000 0.837894 0.157248 S\n0.000000 0.711086 0.970517 S\n0.000000 0.211086 0.029483 S\n0.000000 0.807026 0.359180 S\n0.000000 0.307026 0.640820 S\n0.000000 0.602185 0.677081 S\n0.000000 0.102185 0.322919 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sm",
"Sn",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sm-Sn",
"density": 5.763742316179697,
"density_atomic": 0.04173814510849085,
"volume": 958.3559570274899,
"volume_molar": 14.428386178510136,
"formula_full": "Sm4 Sn6 Pb6 S24",
"formula_reduced": "Sm2Sn3(PbS4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -210.09846979,
"energy_per_atom": -5.25246174475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.02646979,
"band_gap": 0.5084,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.761000Z",
"spacegroup": 26
},
{
"id": "mp-1212395",
"created_at": "2022-09-04T14:48:15.466269Z",
"structure_string": "Mn8 Cd12 Ge12 O48\n1.0\n-6.265662 6.265662 6.265662\n6.265662 -6.265662 6.265662\n6.265662 6.265662 -6.265662\nMn Cd Ge O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.250000 0.375000 0.125000 Cd\n0.750000 0.625000 0.875000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.750000 0.125000 Cd\n0.250000 0.875000 0.625000 Cd\n0.875000 0.750000 0.625000 Cd\n0.625000 0.250000 0.875000 Cd\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.875000 0.625000 0.250000 Cd\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.483055 0.378757 0.297928 O\n0.516945 0.621243 0.702072 O\n0.580829 0.185127 0.202072 O\n0.919171 0.121243 0.604298 O\n0.297928 0.483055 0.378757 O\n0.314873 0.919171 0.297928 O\n0.419171 0.814873 0.797928 O\n0.080829 0.878757 0.395702 O\n0.702072 0.516945 0.621243 O\n0.685127 0.080829 0.702072 O\n0.016945 0.314873 0.895702 O\n0.202072 0.580829 0.185127 O\n0.121243 0.016945 0.202072 O\n0.983055 0.685127 0.104298 O\n0.797928 0.419171 0.814873 O\n0.878757 0.983055 0.797928 O\n0.604298 0.919171 0.121243 O\n0.185127 0.483055 0.604298 O\n0.395702 0.080829 0.878757 O\n0.814873 0.516945 0.395702 O\n0.895702 0.016945 0.314873 O\n0.378757 0.580829 0.895702 O\n0.104298 0.983055 0.685127 O\n0.621243 0.419171 0.104298 O\n0.378757 0.297928 0.483055 O\n0.580829 0.895702 0.378757 O\n0.621243 0.702072 0.516945 O\n0.419171 0.104298 0.621243 O\n0.121243 0.604298 0.919171 O\n0.016945 0.202072 0.121243 O\n0.878757 0.395702 0.080829 O\n0.983055 0.797928 0.878757 O\n0.314873 0.895702 0.016945 O\n0.919171 0.297928 0.314873 O\n0.685127 0.104298 0.983055 O\n0.080829 0.702072 0.685127 O\n0.185127 0.202072 0.580829 O\n0.483055 0.604298 0.185127 O\n0.814873 0.797928 0.419171 O\n0.516945 0.395702 0.814873 O\n0.297928 0.314873 0.919171 O\n0.702072 0.685127 0.080829 O\n0.202072 0.121243 0.016945 O\n0.797928 0.878757 0.983055 O\n0.895702 0.378757 0.580829 O\n0.104298 0.621243 0.419171 O\n0.604298 0.185127 0.483055 O\n0.395702 0.814873 0.516945 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-Mn-O",
"density": 5.785489670557199,
"density_atomic": 0.08130721882415815,
"volume": 983.9224752357444,
"volume_molar": 7.406649553496584,
"formula_full": "Mn8 Cd12 Ge12 O48",
"formula_reduced": "Mn2Cd3(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -526.12896772,
"energy_per_atom": -6.5766120965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.80896772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.8969494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.886000Z",
"spacegroup": 230
},
{
"id": "mp-860928",
"created_at": "2022-09-04T14:48:19.751335Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n4.322181 8.071678 0.000000\n-4.322181 8.071678 0.000000\n0.000000 8.055575 14.471388\nLi Mn P O\n12 8 12 48\ndirect\n0.498036 0.739560 0.841676 Li\n0.063064 0.234191 0.428332 Li\n0.639047 0.360953 0.750000 Li\n0.765809 0.936936 0.071668 Li\n0.260440 0.501964 0.658324 Li\n0.000000 0.500000 0.000000 Li\n0.739560 0.498036 0.341676 Li\n0.234191 0.063064 0.928332 Li\n0.360953 0.639047 0.250000 Li\n0.936936 0.765809 0.571668 Li\n0.501964 0.260440 0.158324 Li\n0.500000 0.000000 0.500000 Li\n0.213897 0.709888 0.030501 Mn\n0.860530 0.794310 0.335076 Mn\n0.205690 0.139470 0.164924 Mn\n0.290112 0.786103 0.469499 Mn\n0.709888 0.213897 0.530501 Mn\n0.794310 0.860530 0.835076 Mn\n0.139470 0.205690 0.664924 Mn\n0.786103 0.290112 0.969499 Mn\n0.020716 0.976201 0.867838 P\n0.050475 0.542972 0.193743 P\n0.661995 0.593085 0.527241 P\n0.406915 0.338005 0.972759 P\n0.457028 0.949525 0.306257 P\n0.023799 0.979284 0.632162 P\n0.976201 0.020716 0.367838 P\n0.542972 0.050475 0.693743 P\n0.593085 0.661995 0.027241 P\n0.338005 0.406915 0.472759 P\n0.949525 0.457028 0.806257 P\n0.979284 0.023799 0.132162 P\n0.588006 0.928743 0.790477 O\n0.713582 0.976696 0.611267 O\n0.822419 0.990186 0.372045 O\n0.137434 0.938937 0.051265 O\n0.458122 0.694906 0.978718 O\n0.010778 0.864693 0.219780 O\n0.207660 0.893869 0.884202 O\n0.249525 0.500506 0.173250 O\n0.800988 0.673009 0.466746 O\n0.607563 0.974611 0.307078 O\n0.675392 0.510302 0.626141 O\n0.928743 0.588006 0.290477 O\n0.241657 0.529315 0.982364 O\n0.976696 0.713582 0.111267 O\n0.470685 0.758343 0.517636 O\n0.990186 0.822419 0.872045 O\n0.489698 0.324608 0.873858 O\n0.938937 0.137434 0.551265 O\n0.025389 0.392437 0.192922 O\n0.694906 0.458122 0.478718 O\n0.864693 0.010778 0.719780 O\n0.326991 0.199012 0.033254 O\n0.106131 0.792340 0.615798 O\n0.499494 0.750475 0.326750 O\n0.500506 0.249525 0.673250 O\n0.893869 0.207660 0.384202 O\n0.673009 0.800988 0.966746 O\n0.135307 0.989222 0.280220 O\n0.305094 0.541878 0.521282 O\n0.974611 0.607563 0.807078 O\n0.061063 0.862566 0.448735 O\n0.510302 0.675392 0.126141 O\n0.009814 0.177581 0.127955 O\n0.529315 0.241657 0.482364 O\n0.023304 0.286418 0.888733 O\n0.758343 0.470685 0.017636 O\n0.071257 0.411994 0.709523 O\n0.324608 0.489698 0.373859 O\n0.392437 0.025389 0.692922 O\n0.199012 0.326991 0.533254 O\n0.750475 0.499494 0.826750 O\n0.792340 0.106131 0.115798 O\n0.989222 0.135307 0.780220 O\n0.541878 0.305094 0.021282 O\n0.862566 0.061063 0.948735 O\n0.177581 0.009814 0.627955 O\n0.286418 0.023304 0.388733 O\n0.411994 0.071257 0.209523 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7339554559186805,
"density_atomic": 0.07922879034423089,
"volume": 1009.733957219571,
"volume_molar": 7.600950025660095,
"formula_full": "Li12 Mn8 P12 O48",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -599.38837836,
"energy_per_atom": -7.492354729500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.06837836,
"band_gap": 1.3973,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.316000Z",
"spacegroup": 15
},
{
"id": "mp-6239",
"created_at": "2022-09-04T14:41:35.151293Z",
"structure_string": "Mn12 Fe8 Si12 O48\n1.0\n-5.982887 5.982887 5.982887\n5.982887 -5.982887 5.982887\n5.982887 5.982887 -5.982887\nMn Fe Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.250000 0.875000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.625000 0.250000 0.875000 Mn\n0.125000 0.250000 0.375000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.125000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.875000 0.750000 0.625000 Mn\n0.375000 0.750000 0.125000 Mn\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.125000 0.750000 0.875000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.879368 0.394762 0.087859 O\n0.791509 0.879368 0.984606 O\n0.394762 0.806903 0.515394 O\n0.693097 0.087859 0.708491 O\n0.806903 0.515394 0.394762 O\n0.984606 0.791509 0.879368 O\n0.087859 0.708491 0.693097 O\n0.984606 0.693097 0.105238 O\n0.791509 0.412141 0.806903 O\n0.412141 0.806903 0.791509 O\n0.708491 0.515394 0.620632 O\n0.087859 0.879368 0.394762 O\n0.394762 0.087859 0.879368 O\n0.105238 0.984606 0.693097 O\n0.515394 0.620632 0.708491 O\n0.806903 0.791509 0.412141 O\n0.105238 0.620632 0.412141 O\n0.620632 0.708491 0.515394 O\n0.879368 0.984606 0.791509 O\n0.693097 0.105238 0.984606 O\n0.587859 0.894762 0.379368 O\n0.708491 0.693097 0.087859 O\n0.620632 0.412141 0.105238 O\n0.412141 0.105238 0.620632 O\n0.120632 0.605238 0.912141 O\n0.208491 0.120632 0.015394 O\n0.605238 0.193097 0.484606 O\n0.306903 0.912141 0.291509 O\n0.193097 0.484606 0.605238 O\n0.015394 0.208491 0.120632 O\n0.912141 0.291509 0.306903 O\n0.015394 0.306903 0.894762 O\n0.208491 0.587859 0.193097 O\n0.587859 0.193097 0.208491 O\n0.291509 0.484606 0.379368 O\n0.912141 0.120632 0.605238 O\n0.605238 0.912141 0.120632 O\n0.894762 0.015394 0.306903 O\n0.484606 0.379368 0.291509 O\n0.193097 0.208491 0.587859 O\n0.894762 0.379368 0.587859 O\n0.379368 0.291509 0.484606 O\n0.120632 0.015394 0.208491 O\n0.306903 0.894762 0.015394 O\n0.484606 0.605238 0.193097 O\n0.291509 0.306903 0.912141 O\n0.379368 0.587859 0.894762 O\n0.515394 0.394762 0.806903 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mn-O-Si",
"density": 4.285960326682847,
"density_atomic": 0.09338940205040716,
"volume": 856.6282494968733,
"volume_molar": 6.4484198718282135,
"formula_full": "Mn12 Fe8 Si12 O48",
"formula_reduced": "Mn3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -680.13028458,
"energy_per_atom": -8.50162855725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.09028458,
"band_gap": 2.364,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0012987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.373000Z",
"spacegroup": 230
},
{
"id": "mp-705293",
"created_at": "2022-09-04T14:41:30.876097Z",
"structure_string": "Li6 V4 P6 O24\n1.0\n4.356859 7.594259 0.000000\n-4.356859 7.594259 0.000000\n0.000000 4.920015 7.223351\nLi V P O\n6 4 6 24\ndirect\n0.036246 0.349047 0.176787 Li\n0.740463 0.888748 0.203951 Li\n0.349047 0.036246 0.676787 Li\n0.620169 0.362824 0.247637 Li\n0.362824 0.620169 0.747637 Li\n0.888748 0.740463 0.703951 Li\n0.853369 0.356213 0.858852 V\n0.356213 0.853369 0.358852 V\n0.153280 0.643426 0.140487 V\n0.643426 0.153280 0.640487 V\n0.249898 0.473231 0.540245 P\n0.528918 0.752613 0.956418 P\n0.473231 0.249898 0.040245 P\n0.752613 0.528918 0.456418 P\n0.044721 0.951742 0.754662 P\n0.951742 0.044721 0.254662 P\n0.055385 0.477004 0.683289 O\n0.755077 0.481096 0.647896 O\n0.981610 0.890527 0.193846 O\n0.619190 0.291761 0.052356 O\n0.477004 0.055385 0.183289 O\n0.890527 0.981610 0.693846 O\n0.928105 0.240546 0.099837 O\n0.378148 0.718910 0.943469 O\n0.549915 0.933322 0.794076 O\n0.009096 0.115143 0.806224 O\n0.724317 0.596248 0.919373 O\n0.058558 0.766764 0.919379 O\n0.291761 0.619190 0.552356 O\n0.240546 0.928105 0.599837 O\n0.596248 0.724317 0.419373 O\n0.115143 0.009096 0.306224 O\n0.273768 0.398123 0.084608 O\n0.398123 0.273768 0.584608 O\n0.520376 0.263103 0.841068 O\n0.933322 0.549915 0.294076 O\n0.481096 0.755077 0.147896 O\n0.718910 0.378148 0.443469 O\n0.766764 0.058558 0.419379 O\n0.263103 0.520376 0.341068 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.832089965359723,
"density_atomic": 0.08368206086033604,
"volume": 477.9997001598626,
"volume_molar": 7.196453694001218,
"formula_full": "Li6 V4 P6 O24",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -307.11539494,
"energy_per_atom": -7.6778848735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.82739494,
"band_gap": 1.9338,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.472000Z",
"spacegroup": 9
},
{
"id": "mp-1047811",
"created_at": "2022-09-04T14:41:03.017755Z",
"structure_string": "Be12 Si12 Mo8 O48\n1.0\n7.784221 0.000000 0.000000\n0.000000 8.166881 0.000000\n0.000000 8.152245 14.090937\nBe Si Mo O\n12 12 8 48\ndirect\n0.854075 0.806960 0.761908 Be\n0.650137 0.178265 0.401176 Be\n0.150137 0.821735 0.098824 Be\n0.349863 0.821735 0.598824 Be\n0.849863 0.178265 0.901176 Be\n0.146641 0.475679 0.412787 Be\n0.646641 0.524321 0.087213 Be\n0.853359 0.524321 0.587213 Be\n0.353359 0.475679 0.912787 Be\n0.645925 0.806960 0.261908 Be\n0.145925 0.193040 0.238092 Be\n0.354075 0.193040 0.738092 Be\n0.233383 0.803841 0.764912 Si\n0.733383 0.196159 0.735088 Si\n0.766617 0.196159 0.235088 Si\n0.266617 0.803841 0.264912 Si\n0.729462 0.471751 0.916809 Si\n0.229462 0.528249 0.583191 Si\n0.270538 0.528249 0.083191 Si\n0.770538 0.471751 0.416809 Si\n0.232701 0.164351 0.902101 Si\n0.732701 0.835649 0.597899 Si\n0.767299 0.835649 0.097899 Si\n0.267299 0.164351 0.402101 Si\n0.453072 0.163157 0.088999 Mo\n0.046928 0.163157 0.588999 Mo\n0.546928 0.836843 0.911001 Mo\n0.953072 0.836843 0.411001 Mo\n0.554935 0.827910 0.423725 Mo\n0.054935 0.172090 0.076275 Mo\n0.445065 0.172090 0.576275 Mo\n0.945065 0.827910 0.923725 Mo\n0.132007 0.706713 0.039870 O\n0.043354 0.781626 0.814142 O\n0.543354 0.218374 0.685858 O\n0.956646 0.218374 0.185858 O\n0.456646 0.781626 0.314142 O\n0.540023 0.369708 0.952232 O\n0.040023 0.630292 0.547768 O\n0.459977 0.630292 0.047768 O\n0.959977 0.369708 0.452232 O\n0.038091 0.098118 0.889853 O\n0.538091 0.901882 0.610147 O\n0.961909 0.901882 0.110147 O\n0.132822 0.075039 0.355134 O\n0.632822 0.924961 0.144866 O\n0.867178 0.924961 0.644866 O\n0.367178 0.075039 0.855134 O\n0.632007 0.293287 0.460130 O\n0.461909 0.098118 0.389853 O\n0.367993 0.706713 0.539870 O\n0.867993 0.293287 0.960130 O\n0.756949 0.947364 0.477279 O\n0.628079 0.291691 0.145457 O\n0.871921 0.291691 0.645457 O\n0.371921 0.708309 0.854543 O\n0.739901 0.263746 0.811143 O\n0.239901 0.736254 0.688857 O\n0.260099 0.736254 0.188857 O\n0.760099 0.263746 0.311143 O\n0.744711 0.626154 0.807645 O\n0.244711 0.373846 0.692355 O\n0.255289 0.373846 0.192355 O\n0.755289 0.626154 0.307645 O\n0.245195 0.383259 0.868484 O\n0.745195 0.616741 0.631516 O\n0.754805 0.616741 0.131516 O\n0.254805 0.383259 0.368484 O\n0.761754 0.956399 0.800864 O\n0.261754 0.043601 0.699136 O\n0.238246 0.043601 0.199136 O\n0.738246 0.956399 0.300864 O\n0.746155 0.600328 0.973205 O\n0.246155 0.399672 0.526795 O\n0.253845 0.399672 0.026795 O\n0.753845 0.600328 0.473205 O\n0.743051 0.947364 0.977279 O\n0.243051 0.052636 0.522721 O\n0.256949 0.052636 0.022721 O\n0.128079 0.708309 0.354543 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Be",
"Si",
"Mo",
"O"
],
"chemical_system": "Be-Mo-O-Si",
"density": 3.6715420991422465,
"density_atomic": 0.08930560745880448,
"volume": 895.8004124982069,
"volume_molar": 6.743295221162832,
"formula_full": "Be12 Si12 Mo8 O48",
"formula_reduced": "Be3Si3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -653.6759561599999,
"energy_per_atom": -8.170949451999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.08395616,
"band_gap": 3.8074,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.1322236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.282000Z",
"spacegroup": 14
},
{
"id": "mp-27069",
"created_at": "2022-09-04T14:41:06.468397Z",
"structure_string": "Li12 Bi8 P12 O48\n1.0\n9.363668 0.000000 0.000000\n0.000000 8.873665 0.000000\n0.000000 8.549167 13.005496\nLi Bi P O\n12 8 12 48\ndirect\n0.507516 0.594012 0.350760 Li\n0.492484 0.405988 0.649240 Li\n0.915528 0.775025 0.317031 Li\n0.218800 0.360967 0.815311 Li\n0.718800 0.639033 0.684689 Li\n0.415528 0.224975 0.182969 Li\n0.992484 0.594012 0.850760 Li\n0.007516 0.405988 0.149240 Li\n0.584472 0.775025 0.817031 Li\n0.084472 0.224975 0.682969 Li\n0.781200 0.639033 0.184689 Li\n0.281200 0.360967 0.315311 Li\n0.542833 0.334915 0.905465 Bi\n0.959914 0.129523 0.092150 Bi\n0.042833 0.665085 0.594535 Bi\n0.459914 0.870477 0.407850 Bi\n0.540086 0.129523 0.592150 Bi\n0.957167 0.334915 0.405465 Bi\n0.040086 0.870477 0.907850 Bi\n0.457167 0.665085 0.094535 Bi\n0.600745 0.291295 0.335346 P\n0.880866 0.934364 0.674865 P\n0.759087 0.552210 0.007717 P\n0.240913 0.447790 0.992283 P\n0.119134 0.065636 0.325135 P\n0.399255 0.708705 0.664654 P\n0.899255 0.291295 0.835346 P\n0.619134 0.934364 0.174865 P\n0.259087 0.447790 0.492283 P\n0.380866 0.065636 0.825135 P\n0.100745 0.708705 0.164654 P\n0.740913 0.552210 0.507717 P\n0.200788 0.353559 0.439193 O\n0.778998 0.909803 0.205548 O\n0.002055 0.363442 0.740921 O\n0.629951 0.677893 0.422668 O\n0.430925 0.257850 0.796641 O\n0.328702 0.629388 0.410770 O\n0.116397 0.915986 0.104361 O\n0.134934 0.465524 0.552626 O\n0.865066 0.534476 0.447374 O\n0.883603 0.084014 0.895639 O\n0.671298 0.370612 0.589230 O\n0.569075 0.742150 0.203359 O\n0.370049 0.322107 0.577332 O\n0.997945 0.636558 0.259079 O\n0.221002 0.090197 0.794452 O\n0.393148 0.927338 0.942055 O\n0.248778 0.614422 0.199157 O\n0.606852 0.072662 0.057945 O\n0.475121 0.005772 0.766650 O\n0.026634 0.659361 0.093101 O\n0.526634 0.340639 0.406899 O\n0.975121 0.994228 0.733350 O\n0.700788 0.646441 0.060807 O\n0.748778 0.385578 0.300843 O\n0.893148 0.072662 0.557945 O\n0.721002 0.909803 0.705548 O\n0.497945 0.363442 0.240921 O\n0.870049 0.677893 0.922668 O\n0.069075 0.257850 0.296641 O\n0.171298 0.629388 0.910770 O\n0.365066 0.465524 0.052626 O\n0.383603 0.915986 0.604361 O\n0.616397 0.084014 0.395639 O\n0.634934 0.534476 0.947374 O\n0.828702 0.370612 0.089230 O\n0.930925 0.742150 0.703359 O\n0.129951 0.322107 0.077332 O\n0.502055 0.636558 0.759079 O\n0.278998 0.090197 0.294452 O\n0.106852 0.927338 0.442055 O\n0.751222 0.385578 0.800843 O\n0.299212 0.353559 0.939193 O\n0.024879 0.005772 0.266650 O\n0.473366 0.659361 0.593101 O\n0.973366 0.340639 0.906899 O\n0.524879 0.994228 0.233350 O\n0.799212 0.646441 0.560807 O\n0.251222 0.614422 0.699157 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.448262798177532,
"density_atomic": 0.07403107079783278,
"volume": 1080.6273519731658,
"volume_molar": 8.134612528360586,
"formula_full": "Li12 Bi8 P12 O48",
"formula_reduced": "Li3Bi2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -557.81805887,
"energy_per_atom": -6.972725735875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.84205887,
"band_gap": 3.757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.290000Z",
"spacegroup": 14
},
{
"id": "mp-1213328",
"created_at": "2022-09-04T14:41:14.231958Z",
"structure_string": "Eu12 Sc8 Al12 O48\n1.0\n-6.304733 6.304733 6.304733\n6.304733 -6.304733 6.304733\n6.304733 6.304733 -6.304733\nEu Sc Al O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.479370 0.375983 0.290953 O\n0.520630 0.624017 0.709047 O\n0.585030 0.188417 0.209047 O\n0.914970 0.124017 0.603386 O\n0.290953 0.479370 0.375983 O\n0.311583 0.914970 0.290953 O\n0.414970 0.811583 0.790953 O\n0.085030 0.875983 0.396614 O\n0.709047 0.520630 0.624017 O\n0.688417 0.085030 0.709047 O\n0.020630 0.311583 0.896614 O\n0.209047 0.585030 0.188417 O\n0.124017 0.020630 0.209047 O\n0.979370 0.688417 0.103386 O\n0.790953 0.414970 0.811583 O\n0.875983 0.979370 0.790953 O\n0.603386 0.914970 0.124017 O\n0.188417 0.479370 0.603386 O\n0.396614 0.085030 0.875983 O\n0.811583 0.520630 0.396614 O\n0.896614 0.020630 0.311583 O\n0.375983 0.585030 0.896614 O\n0.103386 0.979370 0.688417 O\n0.624017 0.414970 0.103386 O\n0.375983 0.290953 0.479370 O\n0.585030 0.896614 0.375983 O\n0.624017 0.709047 0.520630 O\n0.414970 0.103386 0.624017 O\n0.124017 0.603386 0.914970 O\n0.020630 0.209047 0.124017 O\n0.875983 0.396614 0.085030 O\n0.979370 0.790953 0.875983 O\n0.311583 0.896614 0.020630 O\n0.914970 0.290953 0.311583 O\n0.688417 0.103386 0.979370 O\n0.085030 0.709047 0.688417 O\n0.188417 0.209047 0.585030 O\n0.479370 0.603386 0.188417 O\n0.811583 0.790953 0.414970 O\n0.520630 0.396614 0.811583 O\n0.290953 0.311583 0.914970 O\n0.709047 0.688417 0.085030 O\n0.209047 0.124017 0.020630 O\n0.790953 0.875983 0.979370 O\n0.896614 0.375983 0.585030 O\n0.103386 0.624017 0.414970 O\n0.603386 0.188417 0.479370 O\n0.396614 0.811583 0.520630 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Eu",
"Sc",
"Al",
"O"
],
"chemical_system": "Al-Eu-O-Sc",
"density": 5.424949075884101,
"density_atomic": 0.07980496248137314,
"volume": 1002.4439272015494,
"volume_molar": 7.546073042018653,
"formula_full": "Eu12 Sc8 Al12 O48",
"formula_reduced": "Eu3Sc2Al3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -739.94918482,
"energy_per_atom": -9.24936481025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -706.97318482,
"band_gap": 0.1728999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0061339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.864000Z",
"spacegroup": 230
},
{
"id": "mp-14044",
"created_at": "2022-09-04T14:41:04.979740Z",
"structure_string": "Mg12 Mn8 Si12 O48\n1.0\n-5.907189 5.907189 5.907189\n5.907189 -5.907189 5.907189\n5.907189 5.907189 -5.907189\nMg Mn Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.589310 0.896648 0.374775 O\n0.374775 0.589310 0.896648 O\n0.285465 0.307338 0.910690 O\n0.478127 0.603352 0.192662 O\n0.307338 0.896648 0.021873 O\n0.125225 0.021873 0.214535 O\n0.374775 0.285465 0.478127 O\n0.896648 0.374775 0.589310 O\n0.192662 0.214535 0.589310 O\n0.478127 0.374775 0.285465 O\n0.896648 0.021873 0.307338 O\n0.603352 0.910690 0.125225 O\n0.910690 0.125225 0.603352 O\n0.285465 0.478127 0.374775 O\n0.589310 0.192662 0.214535 O\n0.214535 0.589310 0.192662 O\n0.021873 0.307338 0.896648 O\n0.910690 0.285465 0.307338 O\n0.021873 0.214535 0.125225 O\n0.807338 0.785465 0.410690 O\n0.192662 0.478127 0.603352 O\n0.603352 0.192662 0.478127 O\n0.214535 0.125225 0.021873 O\n0.125225 0.603352 0.910690 O\n0.410690 0.103352 0.625225 O\n0.625225 0.410690 0.103352 O\n0.714535 0.692662 0.089310 O\n0.521873 0.396648 0.807338 O\n0.692662 0.103352 0.978127 O\n0.874775 0.978127 0.785465 O\n0.625225 0.714535 0.521873 O\n0.103352 0.625225 0.410690 O\n0.874775 0.396648 0.089310 O\n0.785465 0.874775 0.978127 O\n0.396648 0.807338 0.521873 O\n0.692662 0.089310 0.714535 O\n0.807338 0.521873 0.396648 O\n0.978127 0.785465 0.874775 O\n0.089310 0.714535 0.692662 O\n0.978127 0.692662 0.103352 O\n0.785465 0.410690 0.807338 O\n0.410690 0.807338 0.785465 O\n0.714535 0.521873 0.625225 O\n0.089310 0.874775 0.396648 O\n0.396648 0.089310 0.874775 O\n0.103352 0.978127 0.692662 O\n0.521873 0.625225 0.714535 O\n0.307338 0.910690 0.285465 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Si",
"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 3.6979190375546516,
"density_atomic": 0.09702583675015465,
"volume": 824.5226496320063,
"volume_molar": 6.206739319865131,
"formula_full": "Mg12 Mn8 Si12 O48",
"formula_reduced": "Mg3Mn2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -620.5307645700001,
"energy_per_atom": -7.756634557125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.21076457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0013183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.109000Z",
"spacegroup": 230
},
{
"id": "mp-684042",
"created_at": "2022-09-04T14:41:52.630944Z",
"structure_string": "Li6 Bi4 P6 O24\n1.0\n4.658750 7.554075 0.000000\n-4.658750 7.554075 0.000000\n0.000000 4.827246 7.895225\nLi Bi P O\n6 4 6 24\ndirect\n0.108179 0.891821 0.250000 Li\n0.539157 0.821952 0.210289 Li\n0.821952 0.539157 0.710289 Li\n0.460843 0.178048 0.789711 Li\n0.178048 0.460843 0.289711 Li\n0.891821 0.108179 0.750000 Li\n0.847474 0.337511 0.356918 Bi\n0.152526 0.662489 0.643082 Bi\n0.337511 0.847474 0.856918 Bi\n0.662489 0.152526 0.143082 Bi\n0.753256 0.956746 0.575554 P\n0.246744 0.043254 0.424446 P\n0.582514 0.417486 0.750000 P\n0.956746 0.753256 0.075554 P\n0.043254 0.246744 0.924446 P\n0.417486 0.582514 0.250000 P\n0.926834 0.178894 0.897982 O\n0.232323 0.595019 0.392355 O\n0.404981 0.767677 0.107645 O\n0.767677 0.404981 0.607645 O\n0.027097 0.760219 0.888208 O\n0.821106 0.073166 0.602018 O\n0.760219 0.027097 0.388208 O\n0.239781 0.972903 0.611792 O\n0.240937 0.127755 0.882003 O\n0.972903 0.239781 0.111792 O\n0.445461 0.435182 0.185774 O\n0.178894 0.926834 0.397982 O\n0.561751 0.972735 0.700576 O\n0.438249 0.027265 0.299424 O\n0.027265 0.438249 0.799424 O\n0.554539 0.564818 0.814226 O\n0.127755 0.240937 0.382003 O\n0.972735 0.561751 0.200576 O\n0.872245 0.759063 0.617997 O\n0.595019 0.232323 0.892355 O\n0.564818 0.554539 0.314226 O\n0.435182 0.445461 0.685774 O\n0.759063 0.872245 0.117997 O\n0.073166 0.821106 0.102018 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.325050594290229,
"density_atomic": 0.0719804879516765,
"volume": 555.7061522957953,
"volume_molar": 8.366351675808192,
"formula_full": "Li6 Bi4 P6 O24",
"formula_reduced": "Li3Bi2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -278.54286359,
"energy_per_atom": -6.963571589750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.05486359,
"band_gap": 4.0258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.862000Z",
"spacegroup": 15
}
]
}