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=is_theoretical&page=10363",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10361",
"results": [
{
"id": "mp-1247408",
"created_at": "2022-09-04T14:45:05.528082Z",
"structure_string": "Co2 C12 N18\n1.0\n7.321640 0.698600 0.000000\n10.576652 7.294004 0.000000\n0.000000 0.000000 12.112145\nCo C N\n2 12 18\ndirect\n0.000000 0.302665 0.250000 Co\n0.000000 0.697335 0.750000 Co\n0.680243 0.803273 0.250000 C\n0.680243 0.516483 0.750000 C\n0.319757 0.196727 0.750000 C\n0.319757 0.483517 0.250000 C\n0.680757 0.303876 0.899058 C\n0.680757 0.015367 0.100942 C\n0.680757 0.303876 0.600942 C\n0.680757 0.015367 0.399058 C\n0.319243 0.696124 0.100942 C\n0.319243 0.984633 0.899058 C\n0.319243 0.696124 0.399058 C\n0.319243 0.984633 0.600942 C\n0.000000 0.597584 0.250000 N\n0.000000 0.402416 0.750000 N\n0.375851 0.990843 0.250000 N\n0.375851 0.633306 0.750000 N\n0.624149 0.009157 0.750000 N\n0.624149 0.366694 0.250000 N\n0.000000 0.158636 0.946231 N\n0.000000 0.841364 0.053769 N\n0.000000 0.158636 0.553769 N\n0.000000 0.841364 0.446231 N\n0.378653 0.443708 0.861750 N\n0.378653 0.177639 0.138250 N\n0.378653 0.443708 0.638250 N\n0.378653 0.177639 0.361750 N\n0.621347 0.556292 0.138250 N\n0.621347 0.822361 0.861750 N\n0.621347 0.556292 0.361750 N\n0.621347 0.822361 0.638250 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Co",
"C",
"N"
],
"chemical_system": "C-Co-N",
"density": 1.5317472727880266,
"density_atomic": 0.05741526742415312,
"volume": 557.3430454238105,
"volume_molar": 10.488744597341439,
"formula_full": "Co2 C12 N18",
"formula_reduced": "Co(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -263.20843804,
"energy_per_atom": -8.22526368875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.71043804,
"band_gap": 0.5292000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.620000Z",
"spacegroup": 63
},
{
"id": "mp-771768",
"created_at": "2022-09-04T14:45:05.931768Z",
"structure_string": "Co3 S6 O24\n1.0\n7.901627 -4.239822 0.000000\n7.901627 4.239822 0.000000\n5.626641 0.000000 6.982314\nCo S O\n3 6 24\ndirect\n0.644399 0.644399 0.644399 Co\n0.356738 0.356738 0.356738 Co\n0.149773 0.149773 0.149773 Co\n0.534032 0.960048 0.256630 S\n0.256630 0.534032 0.960048 S\n0.960048 0.256630 0.534032 S\n0.038786 0.749425 0.461173 S\n0.749425 0.461173 0.038786 S\n0.461173 0.038786 0.749425 S\n0.488239 0.888268 0.701905 O\n0.888268 0.701905 0.488239 O\n0.665271 0.992411 0.056961 O\n0.701905 0.488239 0.888268 O\n0.348997 0.977123 0.274763 O\n0.610172 0.766702 0.391402 O\n0.391402 0.610172 0.766702 O\n0.056961 0.665271 0.992411 O\n0.766702 0.391402 0.610172 O\n0.020964 0.947971 0.321262 O\n0.034025 0.720329 0.642089 O\n0.720329 0.642089 0.034025 O\n0.274763 0.348997 0.977123 O\n0.977123 0.274763 0.348997 O\n0.992411 0.056961 0.665271 O\n0.234165 0.616266 0.376885 O\n0.947971 0.321262 0.020964 O\n0.616266 0.376885 0.234165 O\n0.376885 0.234165 0.616266 O\n0.642089 0.034025 0.720329 O\n0.315579 0.497248 0.107640 O\n0.321262 0.020964 0.947971 O\n0.107640 0.315579 0.497248 O\n0.497248 0.107640 0.315579 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Co",
"S",
"O"
],
"chemical_system": "Co-O-S",
"density": 2.673323895458011,
"density_atomic": 0.0705375579302636,
"volume": 467.8358730908318,
"volume_molar": 8.537495394940866,
"formula_full": "Co3 S6 O24",
"formula_reduced": "Co(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -213.62427613,
"energy_per_atom": -6.473462913030303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.22227613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0284603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.728000Z",
"spacegroup": 146
},
{
"id": "mp-758308",
"created_at": "2022-09-04T14:45:04.514621Z",
"structure_string": "Li8 V10 P12 O44\n1.0\n6.673628 0.000000 0.000000\n0.000000 10.865759 0.000000\n0.000000 3.040446 12.445990\nLi V P O\n8 10 12 44\ndirect\n0.853969 0.443496 0.185185 Li\n0.646031 0.943496 0.185185 Li\n0.476148 0.119863 0.344920 Li\n0.023852 0.619863 0.344920 Li\n0.976148 0.380137 0.655080 Li\n0.523852 0.880137 0.655080 Li\n0.353969 0.056504 0.814815 Li\n0.146031 0.556504 0.814815 Li\n0.500000 0.500000 0.000000 V\n0.245175 0.217997 0.131910 V\n0.000000 0.000000 0.000000 V\n0.254825 0.717997 0.131910 V\n0.016393 0.196515 0.335956 V\n0.483607 0.696515 0.335956 V\n0.516393 0.303485 0.664044 V\n0.983607 0.803485 0.664044 V\n0.745175 0.282003 0.868090 V\n0.754825 0.782003 0.868090 V\n0.738605 0.222903 0.092227 P\n0.761395 0.722903 0.092227 P\n0.394809 0.432932 0.264714 P\n0.105191 0.932932 0.264714 P\n0.723449 0.418388 0.416554 P\n0.776551 0.918388 0.416554 P\n0.223449 0.081612 0.583446 P\n0.276551 0.581612 0.583446 P\n0.894809 0.067068 0.735286 P\n0.605191 0.567068 0.735286 P\n0.238605 0.277097 0.907773 P\n0.261395 0.777097 0.907773 P\n0.777588 0.134798 0.013717 O\n0.706159 0.353032 0.009729 O\n0.722412 0.634798 0.013717 O\n0.793841 0.853032 0.009729 O\n0.559217 0.169251 0.164943 O\n0.920072 0.243398 0.163252 O\n0.551749 0.456942 0.175925 O\n0.209738 0.057155 0.275066 O\n0.940783 0.669251 0.164943 O\n0.579927 0.743398 0.163252 O\n0.245633 0.329924 0.251949 O\n0.948251 0.956942 0.175925 O\n0.290262 0.557155 0.275066 O\n0.769472 0.064156 0.389400 O\n0.254367 0.829924 0.251949 O\n0.879065 0.370341 0.347717 O\n0.503644 0.375725 0.378398 O\n0.235098 0.144957 0.464182 O\n0.730528 0.564156 0.389400 O\n0.620935 0.870341 0.347717 O\n0.996356 0.875725 0.378398 O\n0.264902 0.644957 0.464182 O\n0.735098 0.355043 0.535818 O\n0.003644 0.124275 0.621602 O\n0.379065 0.129659 0.652283 O\n0.269472 0.435844 0.610600 O\n0.764902 0.855043 0.535818 O\n0.496356 0.624275 0.621602 O\n0.120935 0.629659 0.652283 O\n0.745633 0.170076 0.748051 O\n0.230528 0.935844 0.610600 O\n0.709738 0.442845 0.724934 O\n0.051749 0.043058 0.824075 O\n0.754367 0.670076 0.748051 O\n0.420072 0.256602 0.836748 O\n0.059217 0.330749 0.835057 O\n0.790262 0.942845 0.724934 O\n0.448251 0.543058 0.824075 O\n0.079928 0.756602 0.836748 O\n0.440783 0.830749 0.835057 O\n0.206159 0.146968 0.990271 O\n0.277588 0.365202 0.986283 O\n0.293841 0.646968 0.990271 O\n0.222412 0.865202 0.986283 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.0185665542358637,
"density_atomic": 0.0819936479970957,
"volume": 902.5089358461178,
"volume_molar": 7.344643038950177,
"formula_full": "Li8 V10 P12 O44",
"formula_reduced": "Li4V5(P3O11)2",
"formula_anonymous": "A4B5C6D22",
"energy": -581.7529969599999,
"energy_per_atom": -7.861526985945945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.52499696,
"band_gap": 0.6559999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.725000Z",
"spacegroup": 14
},
{
"id": "mp-1217439",
"created_at": "2022-09-04T14:45:05.320549Z",
"structure_string": "Th7 Se12\n1.0\n0.000000 0.000000 -4.123027\n-5.861568 -10.152534 0.000000\n-5.861568 10.152534 0.000000\nTh Se\n7 12\ndirect\n0.750000 0.000000 0.000000 Th\n0.750000 0.717900 0.564365 Th\n0.750000 0.435635 0.153535 Th\n0.750000 0.846465 0.282100 Th\n0.250000 0.286316 0.443463 Th\n0.250000 0.556537 0.842853 Th\n0.250000 0.157147 0.713684 Th\n0.750000 0.005140 0.752372 Se\n0.750000 0.247628 0.252768 Se\n0.750000 0.747232 0.994860 Se\n0.250000 0.995341 0.212282 Se\n0.250000 0.787718 0.783060 Se\n0.250000 0.216940 0.004659 Se\n0.750000 0.374898 0.861840 Se\n0.750000 0.138160 0.513057 Se\n0.750000 0.486943 0.625102 Se\n0.250000 0.618278 0.140160 Se\n0.250000 0.859840 0.478119 Se\n0.250000 0.521881 0.381722 Se\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Th",
"Se"
],
"chemical_system": "Se-Th",
"density": 8.702610804029122,
"density_atomic": 0.038718557271562065,
"volume": 490.72076386366507,
"volume_molar": 15.55362902021954,
"formula_full": "Th7 Se12",
"formula_reduced": "Th7Se12",
"formula_anonymous": "A7B12",
"energy": -132.65189653,
"energy_per_atom": -6.9816787647368415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.98789653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8501867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.350000Z",
"spacegroup": 174
},
{
"id": "mp-772624",
"created_at": "2022-09-04T14:45:05.353983Z",
"structure_string": "Al8 C4 O4\n1.0\n5.119482 0.000000 0.000000\n0.000000 5.640625 0.000000\n0.000000 0.000000 6.316146\nAl C O\n8 4 4\ndirect\n0.104290 0.419446 0.882426 Al\n0.598291 0.077953 0.865936 Al\n0.104290 0.919446 0.617574 Al\n0.598291 0.577953 0.634064 Al\n0.098291 0.422047 0.365936 Al\n0.604290 0.080554 0.382426 Al\n0.098291 0.922047 0.134064 Al\n0.604290 0.580554 0.117574 Al\n0.482752 0.399626 0.876430 C\n0.482752 0.899626 0.623570 C\n0.982752 0.100374 0.376430 C\n0.982752 0.600374 0.123570 C\n0.980665 0.079397 0.876084 O\n0.980665 0.579397 0.623916 O\n0.480665 0.420603 0.376084 O\n0.480665 0.920603 0.123916 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Al",
"C",
"O"
],
"chemical_system": "Al-C-O",
"density": 2.9852138537327293,
"density_atomic": 0.08772322189357885,
"volume": 182.39184168828578,
"volume_molar": 6.864933400765581,
"formula_full": "Al8 C4 O4",
"formula_reduced": "Al2CO",
"formula_anonymous": "ABC2",
"energy": -109.44076308,
"energy_per_atom": -6.8400476925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.69276308,
"band_gap": 2.662799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.648000Z",
"spacegroup": 33
},
{
"id": "mp-1216956",
"created_at": "2022-09-04T14:45:05.494966Z",
"structure_string": "Ti1 Fe2 Bi2 Pb1 O9\n1.0\n0.000000 0.000000 4.765471\n3.819871 3.819871 0.000000\n-7.618660 3.798790 0.000000\nTi Fe Bi Pb O\n1 2 2 1 9\ndirect\n0.521447 0.166667 0.333333 Ti\n0.506399 0.502913 0.005827 Fe\n0.506399 0.830420 0.660840 Fe\n0.934138 0.992419 0.984838 Bi\n0.934138 0.340914 0.681829 Bi\n0.968171 0.666667 0.333333 Pb\n0.647005 0.666667 0.833333 O\n0.641990 0.326224 0.165349 O\n0.641990 0.007109 0.501318 O\n0.641990 0.494210 0.501318 O\n0.647005 0.166667 0.833333 O\n0.641990 0.839123 0.165349 O\n0.119134 0.845617 0.691234 O\n0.119134 0.487716 0.975433 O\n0.152990 0.166667 0.333333 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Ti",
"Fe",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Fe-O-Pb-Ti",
"density": 7.420047672669867,
"density_atomic": 0.07217181262924408,
"volume": 207.8373738104229,
"volume_molar": 8.344172801834029,
"formula_full": "Ti1 Fe2 Bi2 Pb1 O9",
"formula_reduced": "TiFe2Bi2PbO9",
"formula_anonymous": "ABC2D2E9",
"energy": -110.86937883,
"energy_per_atom": -7.391291922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.17437883,
"band_gap": 1.7652,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0009799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.550000Z",
"spacegroup": 35
},
{
"id": "mp-1218029",
"created_at": "2022-09-04T14:45:05.528286Z",
"structure_string": "Ta4 Ni6 Ge2\n1.0\n2.446675 -4.237765 0.000000\n2.446675 4.237765 0.000000\n0.000000 0.000000 7.742517\nTa Ni Ge\n4 6 2\ndirect\n0.333333 0.666667 0.441567 Ta\n0.666667 0.333333 0.558433 Ta\n0.666667 0.333333 0.941567 Ta\n0.333333 0.666667 0.058433 Ta\n0.828550 0.171450 0.250000 Ni\n0.828550 0.657099 0.250000 Ni\n0.342901 0.171450 0.250000 Ni\n0.171450 0.828550 0.750000 Ni\n0.171450 0.342901 0.750000 Ni\n0.657099 0.828550 0.750000 Ni\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Ta",
"density": 12.630540250733965,
"density_atomic": 0.07474048790770357,
"volume": 160.55554808283702,
"volume_molar": 8.057400919614938,
"formula_full": "Ta4 Ni6 Ge2",
"formula_reduced": "Ta2Ni3Ge",
"formula_anonymous": "AB2C3",
"energy": -95.28767347,
"energy_per_atom": -7.940639455833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.28767347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3766465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.703000Z",
"spacegroup": 194
},
{
"id": "mp-1211104",
"created_at": "2022-09-04T14:45:05.856988Z",
"structure_string": "Li4 Se4 O12\n1.0\n5.417166 0.000000 0.000000\n0.000000 5.436661 0.000000\n0.000000 0.000000 11.534035\nLi Se O\n4 4 12\ndirect\n0.198605 0.264557 0.585510 Li\n0.301395 0.735443 0.085510 Li\n0.698605 0.235443 0.414490 Li\n0.801395 0.764557 0.914490 Li\n0.210592 0.910205 0.357999 Se\n0.289408 0.089795 0.857999 Se\n0.710592 0.589795 0.642001 Se\n0.789408 0.410205 0.142001 Se\n0.144531 0.881366 0.944970 O\n0.355469 0.118634 0.444970 O\n0.644531 0.618634 0.055030 O\n0.855469 0.381366 0.555030 O\n0.905307 0.948343 0.371927 O\n0.594693 0.051657 0.871927 O\n0.405307 0.551657 0.628073 O\n0.094693 0.448343 0.128073 O\n0.197937 0.043966 0.719866 O\n0.302063 0.956034 0.219866 O\n0.697937 0.456034 0.280134 O\n0.802063 0.543966 0.780134 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Se",
"O"
],
"chemical_system": "Li-O-Se",
"density": 2.6181914991549267,
"density_atomic": 0.05887681834542391,
"volume": 339.6922687408509,
"volume_molar": 10.228373287205763,
"formula_full": "Li4 Se4 O12",
"formula_reduced": "LiSeO3",
"formula_anonymous": "ABC3",
"energy": -109.6770634,
"energy_per_atom": -5.48385317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.43306339999998,
"band_gap": 0.5306,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9979905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.971000Z",
"spacegroup": 19
},
{
"id": "mp-1013794",
"created_at": "2022-09-04T14:45:04.515235Z",
"structure_string": "Na12 Co8 Ge12 O48\n1.0\n-6.063445 6.063445 6.063445\n6.063445 -6.063445 6.063445\n6.063445 6.063445 -6.063445\nNa Co Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.514600 0.403228 0.821704 O\n0.821704 0.514600 0.403228 O\n0.807104 0.888628 0.985400 O\n0.418476 0.096772 0.611372 O\n0.888628 0.403228 0.081524 O\n0.678296 0.081524 0.692896 O\n0.821704 0.807104 0.418476 O\n0.403228 0.821704 0.514600 O\n0.611372 0.692896 0.514600 O\n0.418476 0.821704 0.807104 O\n0.403228 0.081524 0.888628 O\n0.096772 0.985400 0.678296 O\n0.985400 0.678296 0.096772 O\n0.807104 0.418476 0.821704 O\n0.514600 0.611372 0.692896 O\n0.692896 0.514600 0.611372 O\n0.081524 0.888628 0.403228 O\n0.985400 0.807104 0.888628 O\n0.081524 0.692896 0.678296 O\n0.388628 0.307104 0.485400 O\n0.611372 0.418476 0.096772 O\n0.096772 0.611372 0.418476 O\n0.692896 0.678296 0.081524 O\n0.678296 0.096772 0.985400 O\n0.485400 0.596772 0.178296 O\n0.178296 0.485400 0.596772 O\n0.192896 0.111372 0.014600 O\n0.581524 0.903228 0.388628 O\n0.111372 0.596772 0.918476 O\n0.321704 0.918476 0.307104 O\n0.178296 0.192896 0.581524 O\n0.596772 0.178296 0.485400 O\n0.321704 0.903228 0.014600 O\n0.307104 0.321704 0.918476 O\n0.903228 0.388628 0.581524 O\n0.111372 0.014600 0.192896 O\n0.388628 0.581524 0.903228 O\n0.918476 0.307104 0.321704 O\n0.014600 0.192896 0.111372 O\n0.918476 0.111372 0.596772 O\n0.307104 0.485400 0.388628 O\n0.485400 0.388628 0.307104 O\n0.192896 0.581524 0.178296 O\n0.014600 0.321704 0.903228 O\n0.903228 0.014600 0.321704 O\n0.596772 0.918476 0.111372 O\n0.581524 0.178296 0.192896 O\n0.888628 0.985400 0.807104 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-Na-O",
"density": 4.445105820566604,
"density_atomic": 0.08971636476905052,
"volume": 891.6990808303193,
"volume_molar": 6.7124217254035,
"formula_full": "Na12 Co8 Ge12 O48",
"formula_reduced": "Na3Co2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -498.53588961,
"energy_per_atom": -6.231698620125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.45588961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.677000Z",
"spacegroup": 230
},
{
"id": "mp-690530",
"created_at": "2022-09-04T14:45:04.758068Z",
"structure_string": "Li6 Co12 O15\n1.0\n3.045629 5.300070 0.000000\n-3.045629 5.300070 0.000000\n0.000000 3.428998 9.925808\nLi Co O\n6 12 15\ndirect\n0.034503 0.034503 0.979457 Li\n0.254519 0.254519 0.902146 Li\n0.919180 0.483119 0.022035 Li\n0.483119 0.919180 0.022035 Li\n0.243296 0.243296 0.702284 Li\n0.838511 0.838511 0.063613 Li\n0.497228 0.497228 0.995826 Co\n0.751668 0.751668 0.757394 Co\n0.758475 0.246896 0.243319 Co\n0.989042 0.989042 0.507573 Co\n0.763560 0.243560 0.756385 Co\n0.246896 0.758475 0.243319 Co\n0.254990 0.254990 0.236611 Co\n0.243560 0.763560 0.756385 Co\n0.999134 0.491228 0.501453 Co\n0.491228 0.999134 0.501453 Co\n0.488053 0.488053 0.508085 Co\n0.722357 0.722357 0.291400 Co\n0.613789 0.613789 0.631592 O\n0.382805 0.870354 0.874348 O\n0.870354 0.382805 0.874348 O\n0.867687 0.867687 0.375792 O\n0.617029 0.123803 0.634140 O\n0.143566 0.143566 0.106360 O\n0.882707 0.882707 0.873956 O\n0.123803 0.617029 0.634140 O\n0.877788 0.353057 0.379043 O\n0.353057 0.877788 0.379043 O\n0.116955 0.116955 0.617518 O\n0.158571 0.625157 0.115192 O\n0.368799 0.368799 0.380034 O\n0.625157 0.158571 0.115192 O\n0.637611 0.637611 0.145529 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 5.124111911935741,
"density_atomic": 0.10298156071899808,
"volume": 320.44571639427625,
"volume_molar": 5.84778548504658,
"formula_full": "Li6 Co12 O15",
"formula_reduced": "Li2Co4O5",
"formula_anonymous": "A2B4C5",
"energy": -204.29102701,
"energy_per_atom": -6.190637182121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.33002700999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.252208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.544000Z",
"spacegroup": 8
},
{
"id": "mp-1257498",
"created_at": "2022-09-04T14:45:04.775397Z",
"structure_string": "Ca4 Al2 Ni2 O10\n1.0\n-2.621450 2.826224 7.232569\n2.621450 -2.826224 7.232569\n2.621450 2.826224 -7.232569\nCa Al Ni O\n4 2 2 10\ndirect\n0.356770 0.883233 0.458971 Ca\n0.075738 0.602201 0.458971 Ca\n0.643230 0.102201 0.526464 Ca\n0.924262 0.383233 0.526464 Ca\n0.671892 0.710088 0.881980 Al\n0.328108 0.210088 0.038196 Al\n0.500000 0.505578 0.005578 Ni\n0.000000 0.005578 0.005578 Ni\n0.607069 0.373360 0.480429 O\n0.392931 0.873360 0.766292 O\n0.280629 0.384272 0.959189 O\n0.719371 0.678559 0.103643 O\n0.925083 0.884272 0.103643 O\n0.074917 0.178559 0.959189 O\n0.261495 0.767219 0.993681 O\n0.738505 0.732186 0.505724 O\n0.726461 0.232186 0.993681 O\n0.273539 0.267219 0.505724 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ca-Ni-O",
"density": 3.808987933674806,
"density_atomic": 0.08397920702367384,
"volume": 214.33877072601769,
"volume_molar": 7.170990264652477,
"formula_full": "Ca4 Al2 Ni2 O10",
"formula_reduced": "Ca2AlNiO5",
"formula_anonymous": "ABC2D5",
"energy": -125.55675759,
"energy_per_atom": -6.975375421666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.60475759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.516000Z",
"spacegroup": 46
},
{
"id": "mp-1245824",
"created_at": "2022-09-04T14:45:04.579124Z",
"structure_string": "Al2 In4 N6\n1.0\n5.939823 0.008420 0.000000\n-2.963125 5.131701 0.000000\n0.000000 0.000000 5.500038\nAl In N\n2 4 6\ndirect\n0.000000 0.658757 0.489218 Al\n0.000000 0.341243 0.989218 Al\n0.323708 0.335413 0.487121 In\n0.676292 0.011704 0.487121 In\n0.676292 0.664587 0.987121 In\n0.323708 0.988296 0.987121 In\n0.301814 0.332959 0.885637 N\n0.698186 0.031145 0.885637 N\n0.698186 0.667041 0.385637 N\n0.301814 0.968855 0.385637 N\n0.000000 0.631357 0.837266 N\n0.000000 0.368643 0.337266 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"In",
"N"
],
"chemical_system": "Al-In-N",
"density": 5.911092649596211,
"density_atomic": 0.07151964935254103,
"volume": 167.78605751894185,
"volume_molar": 8.420260466204367,
"formula_full": "Al2 In4 N6",
"formula_reduced": "AlIn2N3",
"formula_anonymous": "AB2C3",
"energy": -75.29622796,
"energy_per_atom": -6.274685663333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.13022796,
"band_gap": 0.8864999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.012000Z",
"spacegroup": 36
}
]
}