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=-spacegroup&page=1743",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=1741",
"results": [
{
"id": "mp-1214312",
"created_at": "2022-09-04T14:42:02.303254Z",
"structure_string": "Bi12 Sb1 O20\n1.0\n-5.197707 5.197707 5.197707\n5.197707 -5.197707 5.197707\n5.197707 5.197707 -5.197707\nBi Sb O\n12 1 20\ndirect\n0.499737 0.336603 0.195673 Bi\n0.500263 0.695936 0.836865 Bi\n0.859070 0.663397 0.163135 Bi\n0.336603 0.195673 0.499737 Bi\n0.140930 0.304064 0.804327 Bi\n0.695936 0.836865 0.500263 Bi\n0.663397 0.163135 0.859070 Bi\n0.304064 0.804327 0.140930 Bi\n0.195673 0.499737 0.336603 Bi\n0.163135 0.859070 0.663397 Bi\n0.804327 0.140930 0.304064 Bi\n0.836865 0.500263 0.695936 Bi\n0.000000 0.000000 0.000000 Sb\n0.383212 0.383212 0.383212 O\n0.616788 0.000000 0.000000 O\n0.000000 0.616788 0.000000 O\n0.000000 0.000000 0.616788 O\n0.740632 0.622774 0.379608 O\n0.259368 0.638976 0.882142 O\n0.756834 0.377226 0.117858 O\n0.622774 0.379608 0.740632 O\n0.243166 0.361024 0.620392 O\n0.638976 0.882142 0.259368 O\n0.377226 0.117858 0.756834 O\n0.361024 0.620392 0.243166 O\n0.379608 0.740632 0.622774 O\n0.117858 0.756834 0.377226 O\n0.620392 0.243166 0.361024 O\n0.882142 0.259368 0.638976 O\n0.776078 0.776078 0.776078 O\n0.223922 0.000000 0.000000 O\n0.000000 0.223922 0.000000 O\n0.000000 0.000000 0.223922 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-O-Sb",
"density": 8.719749497958315,
"density_atomic": 0.05875144679026682,
"volume": 561.6882954015528,
"volume_molar": 10.250199933795793,
"formula_full": "Bi12 Sb1 O20",
"formula_reduced": "Bi12SbO20",
"formula_anonymous": "AB12C20",
"energy": -203.3560224,
"energy_per_atom": -6.162303709090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.6160224,
"band_gap": 0.3018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9994265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.086000Z",
"spacegroup": 197
},
{
"id": "mp-1209789",
"created_at": "2022-09-04T14:42:13.479999Z",
"structure_string": "Sm4 Rh6 Pb19\n1.0\n-5.928899 5.928899 5.928899\n5.928899 -5.928899 5.928899\n5.928899 5.928899 -5.928899\nSm Rh Pb\n4 6 19\ndirect\n0.653353 0.653353 0.653353 Sm\n0.346647 0.000000 0.000000 Sm\n0.000000 0.346647 0.000000 Sm\n0.000000 0.000000 0.346647 Sm\n0.379241 0.879241 0.500000 Rh\n0.620759 0.120759 0.500000 Rh\n0.879241 0.500000 0.379241 Rh\n0.120759 0.500000 0.620759 Rh\n0.500000 0.379241 0.879241 Rh\n0.500000 0.620759 0.120759 Rh\n0.696194 0.696194 0.000000 Pb\n0.303806 0.303806 0.000000 Pb\n0.696194 0.000000 0.696194 Pb\n0.303806 0.000000 0.303806 Pb\n0.000000 0.696194 0.696194 Pb\n0.000000 0.303806 0.303806 Pb\n0.000000 0.000000 0.000000 Pb\n0.365670 0.597316 0.329748 Pb\n0.634330 0.964078 0.231646 Pb\n0.732433 0.402684 0.768354 Pb\n0.597316 0.329748 0.365670 Pb\n0.267567 0.035922 0.670252 Pb\n0.964078 0.231646 0.634330 Pb\n0.402684 0.768354 0.732433 Pb\n0.035922 0.670252 0.267567 Pb\n0.329748 0.365670 0.597316 Pb\n0.768354 0.732433 0.402684 Pb\n0.670252 0.267567 0.035922 Pb\n0.231646 0.634330 0.964078 Pb\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Sm",
"Rh",
"Pb"
],
"chemical_system": "Pb-Rh-Sm",
"density": 10.269571290854335,
"density_atomic": 0.03478690973055907,
"volume": 833.6469155960848,
"volume_molar": 17.311514033998147,
"formula_full": "Sm4 Rh6 Pb19",
"formula_reduced": "Sm4Rh6Pb19",
"formula_anonymous": "A4B6C19",
"energy": -133.72614936,
"energy_per_atom": -4.611246529655173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.72614936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0099896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.467000Z",
"spacegroup": 197
},
{
"id": "mp-4802",
"created_at": "2022-09-04T14:42:16.241274Z",
"structure_string": "La4 Re6 O19\n1.0\n-4.574858 4.574858 4.574858\n4.574858 -4.574858 4.574858\n4.574858 4.574858 -4.574858\nLa Re O\n4 6 19\ndirect\n0.312977 0.000000 0.000000 La\n0.687023 0.687023 0.687023 La\n0.000000 0.312977 0.000000 La\n0.000000 0.000000 0.312977 La\n0.632759 0.500000 0.132759 Re\n0.500000 0.867241 0.367241 Re\n0.132759 0.632759 0.500000 Re\n0.500000 0.132759 0.632759 Re\n0.867241 0.367241 0.500000 Re\n0.367241 0.500000 0.867241 Re\n0.000000 0.000000 0.000000 O\n0.330486 0.703703 0.059790 O\n0.643912 0.270695 0.940210 O\n0.669514 0.729305 0.373217 O\n0.940210 0.643912 0.270695 O\n0.703703 0.059790 0.330486 O\n0.296297 0.626783 0.356088 O\n0.626783 0.356088 0.296297 O\n0.270695 0.940210 0.643912 O\n0.373217 0.669514 0.729305 O\n0.321392 0.000000 0.321392 O\n0.321392 0.321392 0.000000 O\n0.000000 0.678608 0.678608 O\n0.678608 0.678608 0.000000 O\n0.000000 0.321392 0.321392 O\n0.678608 0.000000 0.678608 O\n0.356088 0.296297 0.626783 O\n0.059790 0.330486 0.703703 O\n0.729305 0.373217 0.669514 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"La",
"Re",
"O"
],
"chemical_system": "La-O-Re",
"density": 8.570980610930679,
"density_atomic": 0.07571904907819352,
"volume": 382.9947728219921,
"volume_molar": 7.953270456131928,
"formula_full": "La4 Re6 O19",
"formula_reduced": "La4Re6O19",
"formula_anonymous": "A4B6C19",
"energy": -266.34598255000003,
"energy_per_atom": -9.18434422586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.29298255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.845000Z",
"spacegroup": 197
},
{
"id": "mp-1209407",
"created_at": "2022-09-04T14:42:21.271526Z",
"structure_string": "Pr4 Re6 O19\n1.0\n-4.536079 4.536079 4.536079\n4.536079 -4.536079 4.536079\n4.536079 4.536079 -4.536079\nPr Re O\n4 6 19\ndirect\n0.684820 0.684820 0.684820 Pr\n0.315180 0.000000 0.000000 Pr\n0.000000 0.315180 0.000000 Pr\n0.000000 0.000000 0.315180 Pr\n0.367039 0.867039 0.500000 Re\n0.632961 0.132961 0.500000 Re\n0.867039 0.500000 0.367039 Re\n0.132961 0.500000 0.632961 Re\n0.500000 0.367039 0.867039 Re\n0.500000 0.632961 0.132961 Re\n0.679580 0.679580 0.000000 O\n0.320420 0.320420 0.000000 O\n0.679580 0.000000 0.679580 O\n0.320420 0.000000 0.320420 O\n0.000000 0.679580 0.679580 O\n0.000000 0.320420 0.320420 O\n0.000000 0.000000 0.000000 O\n0.360214 0.622129 0.303487 O\n0.639786 0.943273 0.261915 O\n0.681359 0.377871 0.738085 O\n0.622129 0.303487 0.360214 O\n0.318641 0.056727 0.696513 O\n0.943273 0.261914 0.639786 O\n0.377871 0.738085 0.681359 O\n0.056727 0.696513 0.318641 O\n0.303487 0.360214 0.622129 O\n0.738085 0.681359 0.377871 O\n0.696513 0.318641 0.056727 O\n0.261914 0.639786 0.943273 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pr",
"Re",
"O"
],
"chemical_system": "O-Pr-Re",
"density": 8.8283068471739,
"density_atomic": 0.07767766779920175,
"volume": 373.33767634432013,
"volume_molar": 7.752731165368338,
"formula_full": "Pr4 Re6 O19",
"formula_reduced": "Pr4Re6O19",
"formula_anonymous": "A4B6C19",
"energy": -263.72445427,
"energy_per_atom": -9.093946698965517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.67145427,
"band_gap": 0.0346000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0507002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.163000Z",
"spacegroup": 197
},
{
"id": "mp-849319",
"created_at": "2022-09-04T14:42:40.023160Z",
"structure_string": "Dy1 Bi12 O20\n1.0\n-5.172339 5.172339 5.172339\n5.172339 -5.172339 5.172339\n5.172339 5.172339 -5.172339\nDy Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Dy\n0.830584 0.323056 0.143146 Bi\n0.492472 0.169416 0.312562 Bi\n0.856854 0.179910 0.687438 Bi\n0.312562 0.492472 0.169416 Bi\n0.687438 0.856854 0.179910 Bi\n0.820090 0.676944 0.507528 Bi\n0.169416 0.312562 0.492472 Bi\n0.676944 0.507528 0.820090 Bi\n0.323056 0.143146 0.830584 Bi\n0.507528 0.820090 0.676944 Bi\n0.143146 0.830584 0.323056 Bi\n0.179910 0.687438 0.856854 Bi\n0.339139 0.000000 0.000000 O\n0.733839 0.111407 0.358190 O\n0.888593 0.622433 0.246784 O\n0.624351 0.377567 0.266161 O\n0.245940 0.245940 0.245940 O\n0.754060 0.000000 0.000000 O\n0.753216 0.375649 0.641810 O\n0.000000 0.339139 0.000000 O\n0.377567 0.266161 0.624351 O\n0.622433 0.246784 0.888593 O\n0.358190 0.733839 0.111407 O\n0.641810 0.753216 0.375649 O\n0.660861 0.660861 0.660861 O\n0.266161 0.624351 0.377567 O\n0.000000 0.000000 0.754060 O\n0.000000 0.754060 0.000000 O\n0.111407 0.358190 0.733839 O\n0.375649 0.641810 0.753216 O\n0.246784 0.888593 0.622433 O\n0.000000 0.000000 0.339139 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Dy",
"Bi",
"O"
],
"chemical_system": "Bi-Dy-O",
"density": 8.970901087741797,
"density_atomic": 0.05962014183991054,
"volume": 553.5042182323248,
"volume_molar": 10.100849434693389,
"formula_full": "Dy1 Bi12 O20",
"formula_reduced": "Dy(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -208.06112822,
"energy_per_atom": -6.304882673333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.32112822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.091000Z",
"spacegroup": 197
},
{
"id": "mp-1204076",
"created_at": "2022-09-04T14:42:42.936803Z",
"structure_string": "U12 C24 O64\n1.0\n-8.659852 8.659852 8.659852\n8.659852 -8.659852 8.659852\n8.659852 8.659852 -8.659852\nU C O\n12 24 64\ndirect\n0.531536 0.150509 0.145605 U\n0.385932 0.854395 0.004904 U\n0.381028 0.995096 0.849491 U\n0.004904 0.385932 0.854395 U\n0.849491 0.381028 0.995096 U\n0.145605 0.531536 0.150509 U\n0.995096 0.849491 0.381028 U\n0.150509 0.145605 0.531536 U\n0.854395 0.004904 0.385932 U\n0.468464 0.614068 0.618972 U\n0.614068 0.618972 0.468464 U\n0.618972 0.468464 0.614068 U\n0.733661 0.441381 0.168839 C\n0.564822 0.831161 0.272542 C\n0.292280 0.727458 0.558619 C\n0.272542 0.564822 0.831161 C\n0.558619 0.292280 0.727458 C\n0.168839 0.733661 0.441381 C\n0.727458 0.558619 0.292280 C\n0.441381 0.168839 0.733661 C\n0.831161 0.272542 0.564822 C\n0.266339 0.435178 0.707720 C\n0.435178 0.707720 0.266339 C\n0.707720 0.266339 0.435178 C\n0.668379 0.435233 0.226943 C\n0.441436 0.773057 0.208290 C\n0.233146 0.791710 0.564767 C\n0.208290 0.441436 0.773057 C\n0.564767 0.233146 0.791710 C\n0.226943 0.668379 0.435233 C\n0.791710 0.564767 0.233146 C\n0.435233 0.226943 0.668379 C\n0.773057 0.208290 0.441436 C\n0.331621 0.558564 0.766854 C\n0.558564 0.766854 0.331621 C\n0.766854 0.331621 0.558564 C\n0.481355 0.157749 0.986995 O\n0.494361 0.013005 0.170754 O\n0.323607 0.829246 0.842251 O\n0.170754 0.494360 0.013005 O\n0.842251 0.323607 0.829246 O\n0.986995 0.481355 0.157749 O\n0.829246 0.842251 0.323607 O\n0.157749 0.986995 0.481355 O\n0.013005 0.170754 0.494361 O\n0.518645 0.505640 0.676393 O\n0.505640 0.676393 0.518645 O\n0.676393 0.518645 0.505640 O\n0.407435 0.144040 0.140995 O\n0.266440 0.859005 0.003046 O\n0.263394 0.996954 0.855960 O\n0.003046 0.266440 0.859005 O\n0.855960 0.263394 0.996954 O\n0.140995 0.407435 0.144040 O\n0.996954 0.855960 0.263394 O\n0.144040 0.140995 0.407435 O\n0.859005 0.003046 0.266440 O\n0.592565 0.733560 0.736606 O\n0.733560 0.736606 0.592565 O\n0.736606 0.592565 0.733560 O\n0.672358 0.194170 0.176934 O\n0.495425 0.823066 0.017237 O\n0.478188 0.982763 0.805830 O\n0.017237 0.495425 0.823066 O\n0.805830 0.478188 0.982763 O\n0.176934 0.672358 0.194170 O\n0.982763 0.805830 0.478188 O\n0.194170 0.176934 0.672358 O\n0.823066 0.017237 0.495425 O\n0.327642 0.504575 0.521812 O\n0.504575 0.521812 0.327642 O\n0.521812 0.327642 0.504575 O\n0.598061 0.361914 0.223989 O\n0.374072 0.776011 0.137925 O\n0.236147 0.862075 0.638086 O\n0.137925 0.374072 0.776011 O\n0.638086 0.236147 0.862075 O\n0.223989 0.598061 0.361914 O\n0.862075 0.638086 0.236147 O\n0.361914 0.223989 0.598061 O\n0.776011 0.137925 0.374072 O\n0.401939 0.625928 0.763853 O\n0.625928 0.763853 0.401939 O\n0.763853 0.401939 0.625928 O\n0.738013 0.373833 0.100057 O\n0.637956 0.899943 0.273776 O\n0.364180 0.726224 0.626167 O\n0.273776 0.637956 0.899943 O\n0.626167 0.364180 0.726224 O\n0.100057 0.738013 0.373833 O\n0.726224 0.626167 0.364180 O\n0.373833 0.100057 0.738013 O\n0.899943 0.273776 0.637956 O\n0.261987 0.362044 0.635820 O\n0.362044 0.635820 0.261987 O\n0.635820 0.261987 0.362044 O\n0.466441 0.000000 0.000000 O\n0.000000 0.466441 0.000000 O\n0.000000 0.000000 0.466441 O\n0.533559 0.533559 0.533559 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"U",
"C",
"O"
],
"chemical_system": "C-O-U",
"density": 2.664675370502787,
"density_atomic": 0.03849537894831034,
"volume": 2597.7143940906512,
"volume_molar": 15.643801735492014,
"formula_full": "U12 C24 O64",
"formula_reduced": "U3(C3O8)2",
"formula_anonymous": "A3B6C16",
"energy": -864.8254719399998,
"energy_per_atom": -8.648254719399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.85747194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4688108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.772000Z",
"spacegroup": 197
},
{
"id": "mp-541612",
"created_at": "2022-09-04T14:43:36.970835Z",
"structure_string": "La4 Os6 O19\n1.0\n-4.574843 4.574843 4.574843\n4.574843 -4.574843 4.574843\n4.574843 4.574843 -4.574843\nLa Os O\n4 6 19\ndirect\n0.000000 0.000000 0.314362 La\n0.000000 0.314362 0.000000 La\n0.685638 0.685638 0.685638 La\n0.314362 0.000000 0.000000 La\n0.362806 0.500000 0.862806 Os\n0.862806 0.362806 0.500000 Os\n0.500000 0.137194 0.637194 Os\n0.137194 0.637194 0.500000 Os\n0.500000 0.862806 0.362806 Os\n0.637194 0.500000 0.137194 Os\n0.324020 0.000000 0.324020 O\n0.324020 0.324020 0.000000 O\n0.000000 0.675980 0.675980 O\n0.675980 0.675980 0.000000 O\n0.000000 0.324020 0.324020 O\n0.675980 0.000000 0.675980 O\n0.000000 0.000000 0.000000 O\n0.355117 0.295181 0.627264 O\n0.059935 0.332082 0.704819 O\n0.727853 0.372736 0.667918 O\n0.372736 0.667918 0.727853 O\n0.272147 0.940065 0.644883 O\n0.627264 0.355117 0.295181 O\n0.295181 0.627264 0.355117 O\n0.704819 0.059935 0.332082 O\n0.940065 0.644883 0.272147 O\n0.667918 0.727853 0.372736 O\n0.644883 0.272147 0.940065 O\n0.332082 0.704819 0.059935 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"La",
"Os",
"O"
],
"chemical_system": "La-O-Os",
"density": 8.675720358271755,
"density_atomic": 0.07571979388372685,
"volume": 382.9910055557147,
"volume_molar": 7.953192225070538,
"formula_full": "La4 Os6 O19",
"formula_reduced": "La4Os6O19",
"formula_anonymous": "A4B6C19",
"energy": -248.66421557,
"energy_per_atom": -8.574628123103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.61121557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1099899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.757000Z",
"spacegroup": 197
},
{
"id": "mp-1213901",
"created_at": "2022-09-04T14:43:59.888783Z",
"structure_string": "Ce4 Re6 O19\n1.0\n-4.517932 4.517932 4.517932\n4.517932 -4.517932 4.517932\n4.517932 4.517932 -4.517932\nCe Re O\n4 6 19\ndirect\n0.687723 0.687723 0.687723 Ce\n0.312277 0.000000 0.000000 Ce\n0.000000 0.312277 0.000000 Ce\n0.000000 0.000000 0.312277 Ce\n0.366094 0.866094 0.500000 Re\n0.633906 0.133906 0.500000 Re\n0.866094 0.500000 0.366094 Re\n0.133906 0.500000 0.633906 Re\n0.500000 0.366094 0.866094 Re\n0.500000 0.633906 0.133906 Re\n0.683324 0.683324 0.000000 O\n0.316676 0.316676 0.000000 O\n0.683324 0.000000 0.683324 O\n0.316676 0.000000 0.316676 O\n0.000000 0.683324 0.683324 O\n0.000000 0.316676 0.316676 O\n0.000000 0.000000 0.000000 O\n0.355655 0.618644 0.300048 O\n0.644345 0.944392 0.262988 O\n0.681404 0.381356 0.737012 O\n0.618644 0.300048 0.355655 O\n0.318596 0.055608 0.699952 O\n0.944392 0.262988 0.644345 O\n0.381356 0.737012 0.681404 O\n0.055608 0.699952 0.318596 O\n0.300048 0.355655 0.618644 O\n0.737012 0.681404 0.381356 O\n0.699952 0.318596 0.055608 O\n0.262988 0.644345 0.944392 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ce",
"Re",
"O"
],
"chemical_system": "Ce-O-Re",
"density": 8.92086078600361,
"density_atomic": 0.07861744699688127,
"volume": 368.87486312230953,
"volume_molar": 7.6600563743044185,
"formula_full": "Ce4 Re6 O19",
"formula_reduced": "Ce4Re6O19",
"formula_anonymous": "A4B6C19",
"energy": -268.13031388,
"energy_per_atom": -9.245872892413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.07731388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9818215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.706000Z",
"spacegroup": 197
},
{
"id": "mp-667342",
"created_at": "2022-09-04T14:44:18.446558Z",
"structure_string": "Bi12 Pb1 O20\n1.0\n-5.214889 5.214889 5.214889\n5.214889 -5.214889 5.214889\n5.214889 5.214889 -5.214889\nBi Pb O\n12 1 20\ndirect\n0.835352 0.333254 0.141197 Bi\n0.807943 0.666746 0.502098 Bi\n0.192057 0.694155 0.858803 Bi\n0.502098 0.807943 0.666746 Bi\n0.858803 0.192057 0.694155 Bi\n0.666746 0.502098 0.807943 Bi\n0.333254 0.141197 0.835352 Bi\n0.694155 0.858803 0.192057 Bi\n0.305845 0.497902 0.164648 Bi\n0.141197 0.835352 0.333254 Bi\n0.164648 0.305845 0.497902 Bi\n0.497902 0.164648 0.305845 Bi\n0.000000 0.000000 0.000000 Pb\n0.378646 0.264156 0.623360 O\n0.359205 0.735844 0.114491 O\n0.000000 0.000000 0.766405 O\n0.766405 0.000000 0.000000 O\n0.755286 0.376640 0.640795 O\n0.623360 0.378646 0.264156 O\n0.376640 0.640795 0.755286 O\n0.621354 0.244714 0.885509 O\n0.364862 0.000000 0.000000 O\n0.114491 0.359205 0.735844 O\n0.885509 0.621354 0.244714 O\n0.264156 0.623360 0.378646 O\n0.000000 0.364862 0.000000 O\n0.000000 0.766405 0.000000 O\n0.244714 0.885509 0.621354 O\n0.233595 0.233595 0.233595 O\n0.000000 0.000000 0.364862 O\n0.635138 0.635138 0.635138 O\n0.640795 0.755286 0.376640 O\n0.735844 0.114491 0.359205 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-O-Pb",
"density": 8.883944586060947,
"density_atomic": 0.0581726358002335,
"volume": 567.2770288993428,
"volume_molar": 10.352188236201306,
"formula_full": "Bi12 Pb1 O20",
"formula_reduced": "Bi12PbO20",
"formula_anonymous": "AB12C20",
"energy": -201.9800489,
"energy_per_atom": -6.120607542424243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.2400489,
"band_gap": 1.6917999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.175000Z",
"spacegroup": 197
},
{
"id": "mp-28402",
"created_at": "2022-09-04T14:44:23.947778Z",
"structure_string": "Zn1 Bi12 O20\n1.0\n-5.098972 5.098972 5.098972\n5.098972 -5.098972 5.098972\n5.098972 5.098972 -5.098972\nZn Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Zn\n0.832712 0.691796 0.510952 Bi\n0.140916 0.819156 0.308204 Bi\n0.321760 0.489048 0.180844 Bi\n0.489048 0.180844 0.321760 Bi\n0.678240 0.859084 0.167288 Bi\n0.510952 0.832712 0.691796 Bi\n0.691796 0.510952 0.832712 Bi\n0.308204 0.140916 0.819156 Bi\n0.859084 0.167288 0.678240 Bi\n0.180844 0.321760 0.489048 Bi\n0.167288 0.678240 0.859084 Bi\n0.819156 0.308204 0.140916 Bi\n0.000000 0.000000 0.621383 O\n0.000000 0.621383 0.000000 O\n0.378617 0.378617 0.378617 O\n0.621383 0.000000 0.000000 O\n0.358431 0.239389 0.619897 O\n0.119042 0.380509 0.760611 O\n0.738534 0.380103 0.619491 O\n0.380103 0.619491 0.738534 O\n0.261466 0.880958 0.641569 O\n0.619897 0.358431 0.239389 O\n0.239389 0.619897 0.358431 O\n0.760611 0.119042 0.380509 O\n0.880958 0.641569 0.261466 O\n0.619491 0.738534 0.380103 O\n0.641569 0.261466 0.880958 O\n0.380509 0.760611 0.119042 O\n0.000000 0.000000 0.229800 O\n0.000000 0.229800 0.000000 O\n0.770200 0.770200 0.770200 O\n0.229800 0.000000 0.000000 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Zn",
"density": 9.059702715040165,
"density_atomic": 0.06223089788532232,
"volume": 530.2832053108352,
"volume_molar": 9.677091227411603,
"formula_full": "Zn1 Bi12 O20",
"formula_reduced": "Zn(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -198.547182,
"energy_per_atom": -6.016581272727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.807182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7672752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.187000Z",
"spacegroup": 197
},
{
"id": "mp-1208196",
"created_at": "2022-09-04T14:44:58.056520Z",
"structure_string": "Y4 Rh6 Pb19\n1.0\n-5.872355 5.872355 5.872355\n5.872355 -5.872355 5.872355\n5.872355 5.872355 -5.872355\nY Rh Pb\n4 6 19\ndirect\n0.649600 0.649600 0.649600 Y\n0.350400 0.000000 0.000000 Y\n0.000000 0.350400 0.000000 Y\n0.000000 0.000000 0.350400 Y\n0.380299 0.880299 0.500000 Rh\n0.619701 0.119701 0.500000 Rh\n0.880299 0.500000 0.380299 Rh\n0.119701 0.500000 0.619701 Rh\n0.500000 0.380299 0.880299 Rh\n0.500000 0.619701 0.119701 Rh\n0.699526 0.699526 0.000000 Pb\n0.300474 0.300474 0.000000 Pb\n0.699526 0.000000 0.699526 Pb\n0.300474 0.000000 0.300474 Pb\n0.000000 0.699526 0.699526 Pb\n0.000000 0.300474 0.300474 Pb\n0.000000 0.000000 0.000000 Pb\n0.361121 0.595317 0.327762 Pb\n0.638879 0.966641 0.234196 Pb\n0.732445 0.404683 0.765804 Pb\n0.595317 0.327762 0.361121 Pb\n0.267555 0.033359 0.672238 Pb\n0.966641 0.234196 0.638879 Pb\n0.404683 0.765804 0.732445 Pb\n0.033359 0.672238 0.267555 Pb\n0.327762 0.361121 0.595317 Pb\n0.765804 0.732445 0.404683 Pb\n0.672238 0.267555 0.033359 Pb\n0.234196 0.638879 0.966641 Pb\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Y",
"Rh",
"Pb"
],
"chemical_system": "Pb-Rh-Y",
"density": 10.065167126857911,
"density_atomic": 0.03580148991164974,
"volume": 810.0221547082444,
"volume_molar": 16.820922187488087,
"formula_full": "Y4 Rh6 Pb19",
"formula_reduced": "Y4Rh6Pb19",
"formula_anonymous": "A4B6C19",
"energy": -140.50544433,
"energy_per_atom": -4.845015321724137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.50544433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.592000Z",
"spacegroup": 197
},
{
"id": "mp-772790",
"created_at": "2022-09-04T14:45:23.137779Z",
"structure_string": "Er1 Bi12 O20\n1.0\n-5.168002 5.168002 5.168002\n5.168002 -5.168002 5.168002\n5.168002 5.168002 -5.168002\nEr Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Er\n0.858369 0.674456 0.168882 Bi\n0.310513 0.816087 0.141631 Bi\n0.494426 0.325544 0.183912 Bi\n0.816087 0.141631 0.310513 Bi\n0.689487 0.831118 0.505574 Bi\n0.183912 0.494426 0.325544 Bi\n0.831118 0.505574 0.689487 Bi\n0.325544 0.183912 0.494426 Bi\n0.168882 0.858369 0.674456 Bi\n0.505574 0.689487 0.831118 Bi\n0.674456 0.168882 0.858369 Bi\n0.141631 0.310513 0.816088 Bi\n0.756219 0.378607 0.115307 O\n0.640912 0.884693 0.263301 O\n0.000000 0.643047 0.000000 O\n0.643047 0.000000 0.000000 O\n0.359088 0.622389 0.243781 O\n0.736699 0.621393 0.377611 O\n0.000000 0.240151 0.000000 O\n0.240151 0.000000 0.000000 O\n0.622389 0.243781 0.359088 O\n0.115307 0.756219 0.378607 O\n0.356953 0.356953 0.356953 O\n0.000000 0.000000 0.240151 O\n0.377611 0.736699 0.621393 O\n0.884693 0.263301 0.640912 O\n0.759849 0.759849 0.759849 O\n0.621393 0.377611 0.736699 O\n0.243781 0.359088 0.622389 O\n0.263301 0.640912 0.884693 O\n0.378607 0.115307 0.756219 O\n0.000000 0.000000 0.643047 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Er",
"Bi",
"O"
],
"chemical_system": "Bi-Er-O",
"density": 9.007818455145578,
"density_atomic": 0.05977036794890893,
"volume": 552.1130475256242,
"volume_molar": 10.075462083732967,
"formula_full": "Er1 Bi12 O20",
"formula_reduced": "Er(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -208.07043508,
"energy_per_atom": -6.30516469939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.33043508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0160292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.522000Z",
"spacegroup": 197
}
]
}