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=-id&page=11494",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11492",
"results": [
{
"id": "mp-1042247",
"created_at": "2022-09-04T14:44:28.498542Z",
"structure_string": "Si16 W8 O48\n1.0\n5.142272 0.000000 0.000000\n0.000000 10.714509 0.000000\n0.000000 0.000000 19.863598\nSi W O\n16 8 48\ndirect\n0.619378 0.170257 0.775343 Si\n0.757533 0.329199 0.473990 Si\n0.742467 0.329199 0.973990 Si\n0.880622 0.670257 0.224657 Si\n0.119378 0.829743 0.724657 Si\n0.380622 0.329743 0.275343 Si\n0.257533 0.170801 0.473990 Si\n0.757533 0.829199 0.026010 Si\n0.742467 0.829199 0.526010 Si\n0.880622 0.170257 0.275343 Si\n0.380622 0.829743 0.224657 Si\n0.619378 0.670257 0.724657 Si\n0.242467 0.670801 0.526010 Si\n0.119378 0.329743 0.775343 Si\n0.242467 0.170801 0.973990 Si\n0.257533 0.670801 0.026010 Si\n0.435701 0.548419 0.873834 W\n0.564299 0.451581 0.126166 W\n0.935701 0.451581 0.626166 W\n0.064299 0.548419 0.373834 W\n0.435701 0.048419 0.626166 W\n0.564299 0.951581 0.373834 W\n0.935701 0.951581 0.873834 W\n0.064299 0.048419 0.126166 W\n0.812459 0.045162 0.318567 O\n0.321089 0.545680 0.069203 O\n0.187541 0.954838 0.681433 O\n0.763498 0.854940 0.944796 O\n0.263498 0.645060 0.944796 O\n0.964693 0.718290 0.045326 O\n0.864869 0.141173 0.194489 O\n0.135131 0.358827 0.694489 O\n0.763498 0.354940 0.555204 O\n0.864869 0.641173 0.305511 O\n0.312459 0.954838 0.181433 O\n0.736502 0.854940 0.444796 O\n0.678911 0.454320 0.930797 O\n0.364869 0.358827 0.194489 O\n0.687541 0.545162 0.681433 O\n0.321089 0.045680 0.430797 O\n0.312459 0.454838 0.318567 O\n0.173789 0.218188 0.294011 O\n0.326211 0.218188 0.794011 O\n0.535307 0.218290 0.954674 O\n0.736502 0.354940 0.055204 O\n0.635131 0.141173 0.694489 O\n0.821089 0.954320 0.069203 O\n0.173789 0.718188 0.205989 O\n0.236502 0.645060 0.444796 O\n0.635131 0.641173 0.805511 O\n0.678911 0.954320 0.569203 O\n0.263498 0.145060 0.555204 O\n0.178911 0.045680 0.930797 O\n0.673789 0.281812 0.294011 O\n0.187541 0.454838 0.818567 O\n0.826211 0.281812 0.794011 O\n0.826211 0.781812 0.705989 O\n0.821089 0.454320 0.430797 O\n0.236502 0.145060 0.055204 O\n0.178911 0.545680 0.569203 O\n0.326211 0.718188 0.705989 O\n0.035307 0.281710 0.954674 O\n0.464693 0.281710 0.454674 O\n0.673789 0.781812 0.205989 O\n0.464693 0.781710 0.045326 O\n0.535307 0.718290 0.545326 O\n0.035307 0.781710 0.545326 O\n0.364869 0.858827 0.305511 O\n0.687541 0.045162 0.818567 O\n0.964693 0.218290 0.454674 O\n0.135131 0.858827 0.805511 O\n0.812459 0.545162 0.181433 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"W",
"O"
],
"chemical_system": "O-Si-W",
"density": 4.078520882872412,
"density_atomic": 0.06578808732179868,
"volume": 1094.423062458346,
"volume_molar": 9.153846851547822,
"formula_full": "Si16 W8 O48",
"formula_reduced": "Si2WO6",
"formula_anonymous": "AB2C6",
"energy": -618.90714336,
"energy_per_atom": -8.595932546666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.42714336,
"band_gap": 2.9590000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.344000Z",
"spacegroup": 61
},
{
"id": "mp-1042245",
"created_at": "2022-09-04T14:47:18.230804Z",
"structure_string": "Ca4 Mo8 O16\n1.0\n5.605158 0.000000 0.000000\n0.000000 6.466031 0.000000\n0.000000 0.000000 11.235740\nCa Mo O\n4 8 16\ndirect\n0.351076 0.000000 0.500000 Ca\n0.648924 0.500000 0.000000 Ca\n0.032496 0.000000 0.000000 Ca\n0.967504 0.500000 0.500000 Ca\n0.011268 0.500000 0.235187 Mo\n0.011268 0.500000 0.764813 Mo\n0.988732 0.000000 0.264813 Mo\n0.988732 0.000000 0.735187 Mo\n0.500000 0.250000 0.250000 Mo\n0.500000 0.750000 0.750000 Mo\n0.500000 0.750000 0.250000 Mo\n0.500000 0.250000 0.750000 Mo\n0.354999 0.500000 0.145990 O\n0.354999 0.500000 0.854010 O\n0.645001 0.000000 0.354010 O\n0.645001 0.000000 0.645990 O\n0.691310 0.500000 0.340376 O\n0.691310 0.500000 0.659624 O\n0.308690 0.000000 0.159624 O\n0.308690 0.000000 0.840376 O\n0.163813 0.256519 0.355557 O\n0.163813 0.743481 0.644443 O\n0.836187 0.756519 0.144443 O\n0.836187 0.243481 0.855557 O\n0.836187 0.243481 0.144443 O\n0.836187 0.756519 0.855557 O\n0.163813 0.743481 0.355557 O\n0.163813 0.256519 0.644443 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 4.8273448926440405,
"density_atomic": 0.06875918318636667,
"volume": 407.21833364582113,
"volume_molar": 8.758307590242067,
"formula_full": "Ca4 Mo8 O16",
"formula_reduced": "Ca(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -237.22148316,
"energy_per_atom": -8.472195827142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.61348316,
"band_gap": 1.8193000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.562000Z",
"spacegroup": 59
},
{
"id": "mp-1042244",
"created_at": "2022-09-04T14:47:17.791494Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n3.222080 -0.000742 0.661120\n1.376272 10.177297 1.468975\n0.297152 1.225395 6.735731\nMg Sb O\n2 4 8\ndirect\n0.258460 0.235981 0.256224 Mg\n0.743855 0.742121 0.776861 Mg\n0.620416 0.092420 0.675860 Sb\n0.118041 0.577858 0.191541 Sb\n0.884025 0.400244 0.841570 Sb\n0.382186 0.885694 0.357154 Sb\n0.898932 0.754913 0.454192 O\n0.407065 0.266392 0.928469 O\n0.595132 0.711690 0.104640 O\n0.103559 0.223190 0.578831 O\n0.230666 0.882482 0.663394 O\n0.736655 0.382815 0.152865 O\n0.771770 0.095672 0.369584 O\n0.265548 0.595330 0.880256 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.144748703213176,
"density_atomic": 0.06535926309238385,
"volume": 214.2007014401511,
"volume_molar": 9.21390553545232,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -88.22370871,
"energy_per_atom": -6.301693479285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.72770871,
"band_gap": 2.4805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.089000Z",
"spacegroup": 12
},
{
"id": "mp-1042240",
"created_at": "2022-09-04T14:39:14.779160Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n1.700841 6.262987 0.000000\n-1.700841 6.262987 0.000000\n0.000000 5.458649 10.719056\nZn Sb O\n2 4 8\ndirect\n0.326541 0.324973 0.717472 Zn\n0.675027 0.673459 0.282528 Zn\n0.639067 0.646244 0.659285 Sb\n0.128143 0.103156 0.057060 Sb\n0.896844 0.871857 0.942940 Sb\n0.353756 0.360933 0.340715 Sb\n0.857873 0.869131 0.240159 O\n0.418700 0.445482 0.799575 O\n0.554518 0.581300 0.200425 O\n0.130869 0.142127 0.759841 O\n0.176921 0.185658 0.362374 O\n0.710134 0.744061 0.925436 O\n0.814342 0.823079 0.637626 O\n0.255939 0.289866 0.074564 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.423388211792674,
"density_atomic": 0.06130505320129709,
"volume": 228.36616671762042,
"volume_molar": 9.823237148536695,
"formula_full": "Zn2 Sb4 O8",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -81.51469214,
"energy_per_atom": -5.822478009999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.01869214,
"band_gap": 2.1291,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.873000Z",
"spacegroup": 5
},
{
"id": "mp-1042238",
"created_at": "2022-09-04T14:48:08.398624Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n1.699793 6.717632 0.000000\n-1.699793 6.717632 0.000000\n0.000000 4.026193 9.661399\nMg Bi O\n2 4 8\ndirect\n0.261927 0.261927 0.743980 Mg\n0.738073 0.738073 0.256020 Mg\n0.617613 0.617613 0.606572 Bi\n0.115676 0.115676 0.083588 Bi\n0.884324 0.884324 0.916412 Bi\n0.382387 0.382387 0.393428 Bi\n0.894537 0.894537 0.250212 O\n0.408276 0.408276 0.767351 O\n0.591724 0.591724 0.232649 O\n0.105463 0.105463 0.749788 O\n0.216656 0.216656 0.399777 O\n0.728519 0.728519 0.897221 O\n0.783344 0.783344 0.600223 O\n0.271481 0.271481 0.102779 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.62032274352411,
"density_atomic": 0.06345206734240176,
"volume": 220.6389891830131,
"volume_molar": 9.490850357173015,
"formula_full": "Mg2 Bi4 O8",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -86.32209902999999,
"energy_per_atom": -6.165864216428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.82609903,
"band_gap": 2.3839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.945000Z",
"spacegroup": 12
},
{
"id": "mp-1042234",
"created_at": "2022-09-04T14:39:18.354821Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n1.653406 7.223617 0.000000\n-1.653406 7.223617 0.000000\n0.000000 6.037016 9.137618\nCa Sn O\n2 4 8\ndirect\n0.675322 0.675322 0.795903 Ca\n0.324678 0.324678 0.204097 Ca\n0.361386 0.361386 0.858485 Sn\n0.886522 0.886522 0.433388 Sn\n0.113478 0.113478 0.566612 Sn\n0.638614 0.638614 0.141515 Sn\n0.146408 0.146408 0.249449 O\n0.526637 0.526637 0.770385 O\n0.473363 0.473363 0.229615 O\n0.853592 0.853592 0.750551 O\n0.823399 0.823399 0.023678 O\n0.231811 0.231811 0.626862 O\n0.176601 0.176601 0.976322 O\n0.768189 0.768189 0.373138 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.1959742582382304,
"density_atomic": 0.06414027549837387,
"volume": 218.27159130856774,
"volume_molar": 9.389016048352769,
"formula_full": "Ca2 Sn4 O8",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -90.70107351,
"energy_per_atom": -6.4786481078571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.20507351,
"band_gap": 1.3036999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.169000Z",
"spacegroup": 12
},
{
"id": "mp-1042231",
"created_at": "2022-09-04T14:44:59.646261Z",
"structure_string": "Y1 Bi1 W2 O8\n1.0\n5.360293 0.000000 0.000000\n-0.007527 5.596391 0.000000\n-2.017806 -2.789822 5.357106\nY Bi W O\n1 1 2 8\ndirect\n0.530187 0.269018 0.896304 Y\n0.023291 0.738067 0.878672 Bi\n0.282676 0.590468 0.396374 W\n0.785292 0.965993 0.397613 W\n0.282337 0.257734 0.142437 O\n0.271644 0.496322 0.658269 O\n0.404980 0.744496 0.186653 O\n0.147946 0.957402 0.615421 O\n0.768193 0.069082 0.154614 O\n0.768641 0.311451 0.669250 O\n0.638184 0.825982 0.618631 O\n0.896533 0.595487 0.189666 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Y",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-O-W-Y",
"density": 8.199792096681833,
"density_atomic": 0.07467142295183561,
"volume": 160.70404882655325,
"volume_molar": 8.06485335612847,
"formula_full": "Y1 Bi1 W2 O8",
"formula_reduced": "YBi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -104.68298467,
"energy_per_atom": -8.723582055833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.31098467,
"band_gap": 1.8528,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.250000Z",
"spacegroup": 1
},
{
"id": "mp-1042222",
"created_at": "2022-09-04T14:41:56.407219Z",
"structure_string": "Ba2 Al1 Ag3 O8\n1.0\n4.016834 0.000000 0.000000\n0.000000 4.016834 0.000000\n0.000000 0.000000 12.679774\nBa Al Ag O\n2 1 3 8\ndirect\n0.500000 0.500000 0.158305 Ba\n0.500000 0.500000 0.841695 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.358143 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.641857 Ag\n0.000000 0.500000 0.405560 O\n0.500000 0.000000 0.405560 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.166627 O\n0.000000 0.500000 0.594440 O\n0.500000 0.000000 0.594440 O\n0.000000 0.000000 0.833373 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Ag",
"O"
],
"chemical_system": "Ag-Al-Ba-O",
"density": 6.113649023196891,
"density_atomic": 0.06843034884491016,
"volume": 204.5875877635734,
"volume_molar": 8.800394651864947,
"formula_full": "Ba2 Al1 Ag3 O8",
"formula_reduced": "Ba2AlAg3O8",
"formula_anonymous": "AB2C3D8",
"energy": -75.23764442999999,
"energy_per_atom": -5.3741174592857135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.74164443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.486000Z",
"spacegroup": 123
},
{
"id": "mp-1042220",
"created_at": "2022-09-04T14:48:27.997779Z",
"structure_string": "Ba1 Cu1 Re1 O5\n1.0\n3.814851 0.000000 0.000000\n0.000000 3.814851 0.000000\n0.000000 0.000000 8.318249\nBa Cu Re O\n1 1 1 5\ndirect\n0.000000 0.000000 0.029359 Ba\n0.500000 0.500000 0.286422 Cu\n0.500000 0.500000 0.680299 Re\n0.000000 0.500000 0.667343 O\n0.500000 0.000000 0.667343 O\n0.000000 0.500000 0.245412 O\n0.500000 0.000000 0.245412 O\n0.500000 0.500000 0.903116 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Re",
"O"
],
"chemical_system": "Ba-Cu-O-Re",
"density": 6.4069377308464865,
"density_atomic": 0.06608500246262808,
"volume": 121.0562109689578,
"volume_molar": 9.112719279091499,
"formula_full": "Ba1 Cu1 Re1 O5",
"formula_reduced": "BaCuReO5",
"formula_anonymous": "ABCD5",
"energy": -57.638653950000005,
"energy_per_atom": -7.204831743750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.20365395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1832547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.223000Z",
"spacegroup": 99
},
{
"id": "mp-1042217",
"created_at": "2022-09-04T14:39:43.613711Z",
"structure_string": "Ba1 Cu1 Sb1 O5\n1.0\n3.767985 0.000000 0.000000\n0.000000 3.767985 0.000000\n0.000000 0.000000 9.393310\nBa Cu Sb O\n1 1 1 5\ndirect\n0.000000 0.000000 0.031972 Ba\n0.500000 0.500000 0.277507 Cu\n0.500000 0.500000 0.711862 Sb\n0.000000 0.500000 0.655827 O\n0.500000 0.000000 0.655827 O\n0.000000 0.500000 0.236361 O\n0.500000 0.000000 0.236361 O\n0.500000 0.500000 0.917584 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Sb",
"O"
],
"chemical_system": "Ba-Cu-O-Sb",
"density": 5.013237075224516,
"density_atomic": 0.059986427917812196,
"volume": 133.36350033979107,
"volume_molar": 10.039172141156621,
"formula_full": "Ba1 Cu1 Sb1 O5",
"formula_reduced": "BaCuSbO5",
"formula_anonymous": "ABCD5",
"energy": -48.26798385,
"energy_per_atom": -6.03349798125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.83298385,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0318817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.111000Z",
"spacegroup": 99
},
{
"id": "mp-1042216",
"created_at": "2022-09-04T14:42:49.645165Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n1.762069 7.150295 0.000000\n-1.762069 7.150295 0.000000\n0.000000 5.240962 9.878659\nCa Bi O\n2 4 8\ndirect\n0.706823 0.706823 0.774775 Ca\n0.293177 0.293177 0.225225 Ca\n0.372279 0.372279 0.865609 Bi\n0.880743 0.880743 0.434884 Bi\n0.119257 0.119257 0.565116 Bi\n0.627721 0.627721 0.134391 Bi\n0.116387 0.116387 0.264439 O\n0.570728 0.570728 0.708887 O\n0.429272 0.429272 0.291113 O\n0.883613 0.883613 0.735561 O\n0.798985 0.798985 0.081281 O\n0.255191 0.255191 0.603057 O\n0.201015 0.201015 0.918719 O\n0.744809 0.744809 0.396943 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.964741766245691,
"density_atomic": 0.05624101825373467,
"volume": 248.92863669071878,
"volume_molar": 10.70773778104578,
"formula_full": "Ca2 Bi4 O8",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -88.80404383999999,
"energy_per_atom": -6.343145988571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.30804384,
"band_gap": 1.7897999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.054000Z",
"spacegroup": 12
},
{
"id": "mp-1042214",
"created_at": "2022-09-04T14:40:30.942130Z",
"structure_string": "Ba1 Y1 Cu1 Bi1 O5\n1.0\n3.939580 0.000000 0.000000\n0.000000 3.939580 0.000000\n0.000000 0.000000 9.216151\nBa Y Cu Bi O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.051888 Ba\n0.000000 0.000000 0.446196 Y\n0.500000 0.500000 0.261273 Cu\n0.500000 0.500000 0.712603 Bi\n0.000000 0.500000 0.589710 O\n0.500000 0.000000 0.589710 O\n0.000000 0.500000 0.281489 O\n0.500000 0.000000 0.281489 O\n0.500000 0.500000 0.973557 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Cu-O-Y",
"density": 6.718856439711953,
"density_atomic": 0.06292063250486632,
"volume": 143.03734151597942,
"volume_molar": 9.571011161615775,
"formula_full": "Ba1 Y1 Cu1 Bi1 O5",
"formula_reduced": "BaYCuBiO5",
"formula_anonymous": "ABCDE5",
"energy": -62.473050400000005,
"energy_per_atom": -6.941450044444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.0380504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0159792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.775000Z",
"spacegroup": 99
}
]
}