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=12118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12116",
"results": [
{
"id": "mp-1102387",
"created_at": "2022-09-04T14:43:20.770156Z",
"structure_string": "Mg4 Ni4 Ge4\n1.0\n6.479755 0.000000 0.000000\n0.000000 4.106504 0.000000\n0.000000 0.000000 6.938881\nMg Ni Ge\n4 4 4\ndirect\n0.002372 0.250000 0.312279 Mg\n0.502372 0.250000 0.187721 Mg\n0.997628 0.750000 0.687721 Mg\n0.497628 0.750000 0.812279 Mg\n0.345848 0.250000 0.554382 Ni\n0.845848 0.250000 0.945618 Ni\n0.654152 0.750000 0.445618 Ni\n0.154152 0.750000 0.054382 Ni\n0.210287 0.250000 0.881657 Ge\n0.710287 0.250000 0.618343 Ge\n0.789713 0.750000 0.118343 Ge\n0.289713 0.750000 0.381657 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"Ge"
],
"chemical_system": "Ge-Mg-Ni",
"density": 5.59893687529859,
"density_atomic": 0.06499215999596775,
"volume": 184.63765476858293,
"volume_molar": 9.265949555105765,
"formula_full": "Mg4 Ni4 Ge4",
"formula_reduced": "MgNiGe",
"formula_anonymous": "ABC",
"energy": -52.4371316,
"energy_per_atom": -4.369760966666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.4371316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0504674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.312000Z",
"spacegroup": 62
},
{
"id": "mp-551749",
"created_at": "2022-09-04T14:43:20.829105Z",
"structure_string": "La3 Ni2 O6\n1.0\n-1.996509 1.996509 9.679972\n1.996509 -1.996509 9.679972\n1.996509 1.996509 -9.679972\nLa Ni O\n3 2 6\ndirect\n0.315940 0.315940 0.000000 La\n0.500000 0.500000 0.000000 La\n0.684060 0.684060 0.000000 La\n0.917477 0.917477 0.000000 Ni\n0.082523 0.082523 0.000000 Ni\n0.083065 0.583065 0.500000 O\n0.416935 0.916935 0.500000 O\n0.916935 0.416935 0.500000 O\n0.583065 0.083065 0.500000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 6.779250335979775,
"density_atomic": 0.07127152445487397,
"volume": 154.33933936637936,
"volume_molar": 8.449574786088599,
"formula_full": "La3 Ni2 O6",
"formula_reduced": "La3(NiO3)2",
"formula_anonymous": "A2B3C6",
"energy": -86.54510948999999,
"energy_per_atom": -7.867737226363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.34110949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.001608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.764000Z",
"spacegroup": 139
},
{
"id": "mp-19719",
"created_at": "2022-09-04T14:43:41.217378Z",
"structure_string": "Yb4 Mn2 Se8\n1.0\n0.000000 5.737280 5.737280\n5.737280 0.000000 5.737280\n5.737280 5.737280 0.000000\nYb Mn Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Yb\n0.125000 0.125000 0.625000 Yb\n0.125000 0.625000 0.125000 Yb\n0.625000 0.125000 0.125000 Yb\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.390643 0.869786 0.869786 Se\n0.380214 0.380214 0.380214 Se\n0.859357 0.380214 0.380214 Se\n0.869786 0.869786 0.390643 Se\n0.869786 0.869786 0.869786 Se\n0.380214 0.859357 0.380214 Se\n0.380214 0.380214 0.859357 Se\n0.869786 0.390643 0.869786 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Se"
],
"chemical_system": "Mn-Se-Yb",
"density": 6.303244076436742,
"density_atomic": 0.037066356924597615,
"volume": 377.70099792864875,
"volume_molar": 16.24691839084851,
"formula_full": "Yb4 Mn2 Se8",
"formula_reduced": "Yb2MnSe4",
"formula_anonymous": "AB2C4",
"energy": -71.31567908,
"energy_per_atom": -5.093977077142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.53967908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.300000Z",
"spacegroup": 227
},
{
"id": "mp-542882",
"created_at": "2022-09-04T14:43:51.890866Z",
"structure_string": "Cr4 Ag8 O16\n1.0\n5.693949 0.000000 0.000000\n0.000000 7.030210 0.000000\n0.000000 0.000000 10.248276\nCr Ag O\n4 8 16\ndirect\n0.040560 0.750000 0.317515 Cr\n0.540560 0.250000 0.182485 Cr\n0.959440 0.250000 0.682485 Cr\n0.459440 0.750000 0.817515 Cr\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.519596 0.750000 0.144391 Ag\n0.019596 0.250000 0.355609 Ag\n0.480404 0.250000 0.855609 Ag\n0.980404 0.750000 0.644391 Ag\n0.101314 0.750000 0.154617 O\n0.601314 0.250000 0.345383 O\n0.898686 0.250000 0.845383 O\n0.398686 0.750000 0.654617 O\n0.751523 0.750000 0.344860 O\n0.251523 0.250000 0.155140 O\n0.248477 0.250000 0.655140 O\n0.748477 0.750000 0.844860 O\n0.160551 0.555247 0.386096 O\n0.660551 0.444753 0.113904 O\n0.839449 0.055247 0.613904 O\n0.339449 0.944753 0.886096 O\n0.839449 0.444753 0.613904 O\n0.339449 0.555247 0.886096 O\n0.160551 0.944753 0.386096 O\n0.660551 0.055247 0.113904 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cr",
"Ag",
"O"
],
"chemical_system": "Ag-Cr-O",
"density": 5.371075836693823,
"density_atomic": 0.06825356611494704,
"volume": 410.23497516371094,
"volume_molar": 8.823188446824897,
"formula_full": "Cr4 Ag8 O16",
"formula_reduced": "Cr(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -171.60048273,
"energy_per_atom": -6.128588668928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.61248273,
"band_gap": 1.3899,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.712000Z",
"spacegroup": 62
},
{
"id": "mp-554807",
"created_at": "2022-09-04T14:43:21.206380Z",
"structure_string": "Er40 W8 O84\n1.0\n10.521088 0.000000 0.000000\n0.000000 10.603512 0.000000\n0.000000 0.000000 15.906639\nEr W O\n40 8 84\ndirect\n0.748359 0.626051 0.271877 Er\n0.486081 0.857883 0.242996 Er\n0.486081 0.642117 0.757004 Er\n0.478966 0.390376 0.910426 Er\n0.249987 0.342188 0.099474 Er\n0.250013 0.842188 0.400526 Er\n0.750013 0.657812 0.900526 Er\n0.478966 0.109624 0.089574 Er\n0.488794 0.364889 0.580509 Er\n0.521034 0.609624 0.089574 Er\n0.011206 0.864889 0.919491 Er\n0.521034 0.890376 0.910426 Er\n0.251641 0.126051 0.271877 Er\n0.251641 0.373949 0.728123 Er\n0.011206 0.635111 0.080509 Er\n0.513919 0.357883 0.242996 Er\n0.978966 0.109624 0.410426 Er\n0.750013 0.842188 0.099474 Er\n0.249987 0.157812 0.900526 Er\n0.511206 0.864889 0.580509 Er\n0.986081 0.857883 0.257004 Er\n0.749987 0.157812 0.599474 Er\n0.021034 0.890376 0.589574 Er\n0.511206 0.635111 0.419491 Er\n0.751641 0.373949 0.771877 Er\n0.978966 0.390376 0.589574 Er\n0.748359 0.873949 0.728123 Er\n0.988794 0.135111 0.080509 Er\n0.021034 0.609624 0.410426 Er\n0.749987 0.342188 0.400526 Er\n0.250013 0.657812 0.599474 Er\n0.513919 0.142117 0.757004 Er\n0.986081 0.642117 0.742996 Er\n0.013919 0.357883 0.257004 Er\n0.988794 0.364889 0.919491 Er\n0.248359 0.873949 0.771877 Er\n0.751641 0.126051 0.228123 Er\n0.488794 0.135111 0.419491 Er\n0.248359 0.626051 0.228123 Er\n0.013919 0.142117 0.742996 Er\n0.248404 0.123231 0.585959 W\n0.751596 0.876769 0.414041 W\n0.748404 0.376769 0.085959 W\n0.248404 0.376769 0.414041 W\n0.251596 0.623231 0.914041 W\n0.748404 0.123231 0.914041 W\n0.751596 0.623231 0.585959 W\n0.251596 0.876769 0.085959 W\n0.613273 0.250000 0.500000 O\n0.186533 0.016396 0.671815 O\n0.892937 0.489791 0.329055 O\n0.128786 0.785032 0.157779 O\n0.392937 0.489791 0.170945 O\n0.121833 0.728612 0.321151 O\n0.621833 0.771388 0.821151 O\n0.371127 0.749509 0.133518 O\n0.877214 0.554974 0.512193 O\n0.107063 0.510209 0.670945 O\n0.871127 0.749509 0.366482 O\n0.128873 0.250491 0.633518 O\n0.371127 0.750491 0.866482 O\n0.313467 0.516396 0.828185 O\n0.879312 0.479479 0.041884 O\n0.620688 0.979479 0.458116 O\n0.120340 0.285668 0.822416 O\n0.879660 0.785668 0.822416 O\n0.385350 0.992630 0.342063 O\n0.386727 0.750000 0.500000 O\n0.607063 0.989791 0.170945 O\n0.379312 0.479479 0.458116 O\n0.187937 0.750000 0.000000 O\n0.686533 0.016396 0.828185 O\n0.120688 0.979479 0.041884 O\n0.871214 0.214968 0.842221 O\n0.371214 0.214968 0.657779 O\n0.186533 0.483604 0.328185 O\n0.120340 0.214332 0.177584 O\n0.378167 0.271388 0.821151 O\n0.128786 0.714968 0.842221 O\n0.107063 0.989791 0.329055 O\n0.379312 0.020521 0.541884 O\n0.620688 0.520521 0.541884 O\n0.392937 0.010209 0.829055 O\n0.377214 0.554974 0.987807 O\n0.879660 0.714332 0.177584 O\n0.614650 0.007370 0.657937 O\n0.687937 0.750000 0.500000 O\n0.312063 0.250000 0.500000 O\n0.871214 0.285032 0.157779 O\n0.114650 0.007370 0.842063 O\n0.385350 0.507370 0.657937 O\n0.813467 0.516396 0.671815 O\n0.871127 0.750491 0.633518 O\n0.892937 0.010209 0.670945 O\n0.622786 0.445026 0.012193 O\n0.880761 0.250000 0.500000 O\n0.120688 0.520521 0.958116 O\n0.812063 0.250000 0.000000 O\n0.379660 0.785668 0.677584 O\n0.628873 0.250491 0.866482 O\n0.614650 0.492630 0.342063 O\n0.877214 0.945026 0.487807 O\n0.128873 0.249509 0.366482 O\n0.114650 0.492630 0.157937 O\n0.121833 0.771388 0.678849 O\n0.686533 0.483604 0.171815 O\n0.620340 0.285668 0.677584 O\n0.813467 0.983604 0.328185 O\n0.886727 0.750000 0.000000 O\n0.378167 0.228612 0.178849 O\n0.371214 0.285032 0.342221 O\n0.885350 0.507370 0.842063 O\n0.879312 0.020521 0.958116 O\n0.122786 0.054974 0.512193 O\n0.377214 0.945026 0.012193 O\n0.885350 0.992630 0.157937 O\n0.621833 0.728612 0.178849 O\n0.878167 0.228612 0.321151 O\n0.622786 0.054974 0.987807 O\n0.607063 0.510209 0.829055 O\n0.113273 0.250000 0.000000 O\n0.619239 0.750000 0.000000 O\n0.620340 0.214332 0.322416 O\n0.379660 0.714332 0.322416 O\n0.878167 0.271388 0.678849 O\n0.122786 0.445026 0.487807 O\n0.119239 0.750000 0.500000 O\n0.313467 0.983604 0.171815 O\n0.380761 0.250000 0.000000 O\n0.628786 0.785032 0.342221 O\n0.628786 0.714968 0.657779 O\n0.628873 0.249509 0.133518 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Er",
"W",
"O"
],
"chemical_system": "Er-O-W",
"density": 8.894340693745859,
"density_atomic": 0.07438495780129908,
"volume": 1774.5523275365051,
"volume_molar": 8.09591204728065,
"formula_full": "Er40 W8 O84",
"formula_reduced": "Er10W2O21",
"formula_anonymous": "A2B10C21",
"energy": -1185.70297271,
"energy_per_atom": -8.98259827810606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1092.49097271,
"band_gap": 2.8822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.890000Z",
"spacegroup": 60
},
{
"id": "mp-15515",
"created_at": "2022-09-04T14:43:42.164327Z",
"structure_string": "Ba8 Na8 Al8 F48\n1.0\n5.525037 0.000000 0.000000\n0.000000 10.032626 0.000000\n0.000000 0.000000 18.960494\nBa Na Al F\n8 8 8 48\ndirect\n0.736671 0.329203 0.362224 Ba\n0.263329 0.829203 0.637776 Ba\n0.763329 0.329203 0.862224 Ba\n0.236671 0.829203 0.137776 Ba\n0.241805 0.698379 0.388786 Ba\n0.741805 0.198379 0.111214 Ba\n0.258195 0.698379 0.888786 Ba\n0.758195 0.198379 0.611214 Ba\n0.240637 0.064581 0.313844 Na\n0.236107 0.462692 0.066794 Na\n0.763893 0.962692 0.933206 Na\n0.263893 0.462692 0.566794 Na\n0.736107 0.962692 0.433206 Na\n0.740637 0.564581 0.186156 Na\n0.259363 0.064581 0.813844 Na\n0.759363 0.564581 0.686156 Na\n0.251386 0.436415 0.242938 Al\n0.730811 0.589849 0.007794 Al\n0.269189 0.089849 0.992206 Al\n0.769189 0.589849 0.507794 Al\n0.230811 0.089849 0.492206 Al\n0.748614 0.936415 0.757062 Al\n0.248614 0.436415 0.742938 Al\n0.751386 0.936415 0.257062 Al\n0.011259 0.998751 0.030075 F\n0.988741 0.498751 0.969925 F\n0.488741 0.998751 0.530075 F\n0.511259 0.498751 0.469925 F\n0.453921 0.675348 0.036694 F\n0.546079 0.175348 0.963306 F\n0.046079 0.675348 0.536694 F\n0.953921 0.175348 0.463306 F\n0.206138 0.228469 0.051933 F\n0.793862 0.728469 0.948067 F\n0.293862 0.228469 0.551933 F\n0.706138 0.728469 0.448067 F\n0.460873 0.007797 0.059272 F\n0.539127 0.507797 0.940728 F\n0.039127 0.007797 0.559272 F\n0.960873 0.507797 0.440728 F\n0.922626 0.654983 0.077623 F\n0.077374 0.154983 0.922377 F\n0.047279 0.518813 0.807782 F\n0.422626 0.154983 0.422377 F\n0.660382 0.450106 0.067862 F\n0.339618 0.950106 0.932138 F\n0.839618 0.450106 0.567862 F\n0.160382 0.950106 0.432138 F\n0.696171 0.798649 0.196195 F\n0.303829 0.298649 0.803805 F\n0.803829 0.798649 0.696195 F\n0.196171 0.298649 0.303805 F\n0.952721 0.018813 0.192218 F\n0.997148 0.527228 0.282357 F\n0.547279 0.018813 0.692218 F\n0.452721 0.518813 0.307782 F\n0.053027 0.370644 0.175194 F\n0.946973 0.870644 0.824806 F\n0.446973 0.370644 0.675194 F\n0.553027 0.870644 0.324806 F\n0.314723 0.576133 0.182114 F\n0.685277 0.076133 0.817886 F\n0.185277 0.576133 0.682114 F\n0.814723 0.076133 0.317886 F\n0.523978 0.350509 0.211353 F\n0.476022 0.850509 0.788647 F\n0.976022 0.350509 0.711353 F\n0.023978 0.850509 0.288647 F\n0.497148 0.027228 0.217643 F\n0.502852 0.527228 0.782357 F\n0.002852 0.027228 0.717643 F\n0.577374 0.654983 0.577623 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Al",
"F"
],
"chemical_system": "Al-Ba-F-Na",
"density": 3.808224170865677,
"density_atomic": 0.06850669790901594,
"volume": 1050.9921248229412,
"volume_molar": 8.790586824076724,
"formula_full": "Ba8 Na8 Al8 F48",
"formula_reduced": "BaNaAlF6",
"formula_anonymous": "ABCD6",
"energy": -423.5414806299999,
"energy_per_atom": -5.882520564305555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.36548063,
"band_gap": 6.981,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.516000Z",
"spacegroup": 33
},
{
"id": "mp-28278",
"created_at": "2022-09-04T14:43:42.212441Z",
"structure_string": "Na8 Ge4 Se12\n1.0\n16.412759 0.000000 0.000000\n0.000000 6.158031 0.000000\n0.000000 2.905538 6.585131\nNa Ge Se\n8 4 12\ndirect\n0.332924 0.470239 0.570670 Na\n0.832924 0.029761 0.429330 Na\n0.667076 0.529761 0.429330 Na\n0.167076 0.970239 0.570670 Na\n0.976174 0.332610 0.784573 Na\n0.523826 0.832610 0.784573 Na\n0.476174 0.167390 0.215427 Na\n0.023826 0.667390 0.215427 Na\n0.670179 0.160033 0.028384 Ge\n0.170179 0.339967 0.971616 Ge\n0.329821 0.839967 0.971616 Ge\n0.829821 0.660033 0.028384 Ge\n0.147050 0.444388 0.623676 Se\n0.647050 0.055612 0.376324 Se\n0.852950 0.555612 0.376324 Se\n0.352950 0.944388 0.623676 Se\n0.806647 0.321796 0.941768 Se\n0.306647 0.178204 0.058232 Se\n0.193353 0.678204 0.058232 Se\n0.693353 0.821796 0.941768 Se\n0.061942 0.162838 0.196111 Se\n0.561942 0.337162 0.803889 Se\n0.938058 0.837162 0.803889 Se\n0.438058 0.662838 0.196111 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ge",
"Se"
],
"chemical_system": "Ge-Na-Se",
"density": 3.547809137046041,
"density_atomic": 0.03605980380199481,
"volume": 665.5610255614405,
"volume_molar": 16.700425751253967,
"formula_full": "Na8 Ge4 Se12",
"formula_reduced": "Na2GeSe3",
"formula_anonymous": "AB2C3",
"energy": -94.86953469,
"energy_per_atom": -3.9528972787499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.20553469,
"band_gap": 1.6256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.491000Z",
"spacegroup": 14
},
{
"id": "mp-1199036",
"created_at": "2022-09-04T14:43:20.784283Z",
"structure_string": "Nd4 Ti4 Cr4 O20\n1.0\n5.939427 0.000000 0.000000\n0.000000 7.464427 0.000000\n0.000000 0.000000 8.854815\nNd Ti Cr O\n4 4 4 20\ndirect\n0.000000 0.633612 0.329245 Nd\n0.000000 0.366388 0.670755 Nd\n0.000000 0.133612 0.170755 Nd\n0.000000 0.866388 0.829245 Nd\n0.251998 0.500000 0.000000 Ti\n0.748002 0.000000 0.500000 Ti\n0.748002 0.500000 0.000000 Ti\n0.251998 0.000000 0.500000 Ti\n0.500000 0.599663 0.645272 Cr\n0.500000 0.400337 0.354728 Cr\n0.500000 0.099663 0.854728 Cr\n0.500000 0.900337 0.145272 Cr\n0.247664 0.605793 0.796173 O\n0.247664 0.394207 0.203827 O\n0.752336 0.105793 0.703827 O\n0.752336 0.894207 0.296173 O\n0.752336 0.394207 0.203827 O\n0.752336 0.605793 0.796173 O\n0.247664 0.894207 0.296173 O\n0.247664 0.105793 0.703827 O\n0.000000 0.661263 0.054382 O\n0.000000 0.338737 0.945618 O\n0.000000 0.161263 0.445618 O\n0.000000 0.838737 0.554382 O\n0.500000 0.656525 0.071369 O\n0.500000 0.343475 0.928631 O\n0.500000 0.156525 0.428631 O\n0.500000 0.843475 0.571369 O\n0.275483 0.500000 0.500000 O\n0.724517 0.000000 0.000000 O\n0.724517 0.500000 0.500000 O\n0.275483 0.000000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Nd",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Nd-O-Ti",
"density": 5.483658712867699,
"density_atomic": 0.08151348518902377,
"volume": 392.57308070921465,
"volume_molar": 7.38790734568041,
"formula_full": "Nd4 Ti4 Cr4 O20",
"formula_reduced": "NdTiCrO5",
"formula_anonymous": "ABCD5",
"energy": -292.10838296,
"energy_per_atom": -9.1283869675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.37238296,
"band_gap": 1.3246000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.168000Z",
"spacegroup": 55
},
{
"id": "mp-1079775",
"created_at": "2022-09-04T14:43:50.138508Z",
"structure_string": "K2 Cr2 O4\n1.0\n-1.559300 -2.700489 0.000000\n-1.559300 2.700489 0.000000\n0.000000 0.000000 -12.027462\nK Cr O\n2 2 4\ndirect\n0.666702 0.333298 0.750000 K\n0.333298 0.666702 0.250000 K\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.666657 0.333343 0.086138 O\n0.333343 0.666657 0.913862 O\n0.333343 0.666657 0.586138 O\n0.666657 0.333343 0.413862 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Cr",
"O"
],
"chemical_system": "Cr-K-O",
"density": 4.035869125163555,
"density_atomic": 0.07897941387199985,
"volume": 101.29221790586367,
"volume_molar": 7.6249499265212926,
"formula_full": "K2 Cr2 O4",
"formula_reduced": "KCrO2",
"formula_anonymous": "ABC2",
"energy": -58.31016396,
"energy_per_atom": -7.288770495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.56416396,
"band_gap": 3.056,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.692000Z",
"spacegroup": 194
},
{
"id": "mp-7343",
"created_at": "2022-09-04T14:43:20.788768Z",
"structure_string": "Y12 Pt4\n1.0\n6.534408 0.000000 0.000000\n0.000000 7.082858 0.000000\n0.000000 0.000000 9.650125\nY Pt\n12 4\ndirect\n0.131828 0.026687 0.250000 Y\n0.631828 0.473313 0.750000 Y\n0.368172 0.526687 0.250000 Y\n0.868172 0.973313 0.750000 Y\n0.680276 0.179699 0.061771 Y\n0.180276 0.320301 0.938229 Y\n0.819724 0.679699 0.438229 Y\n0.319724 0.820301 0.561771 Y\n0.319724 0.820301 0.938229 Y\n0.819724 0.679699 0.061771 Y\n0.180276 0.320301 0.561771 Y\n0.680276 0.179699 0.438229 Y\n0.951133 0.388773 0.250000 Pt\n0.451133 0.111227 0.750000 Pt\n0.548867 0.888773 0.250000 Pt\n0.048867 0.611227 0.750000 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"Pt"
],
"chemical_system": "Pt-Y",
"density": 6.867785989299119,
"density_atomic": 0.03582385026763799,
"volume": 446.6298256738148,
"volume_molar": 16.81042298638734,
"formula_full": "Y12 Pt4",
"formula_reduced": "Y3Pt",
"formula_anonymous": "AB3",
"energy": -113.16191373,
"energy_per_atom": -7.072619608125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.16191373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.652000Z",
"spacegroup": 62
},
{
"id": "mp-1189218",
"created_at": "2022-09-04T14:43:20.795559Z",
"structure_string": "K6 Y2 N12\n1.0\n5.480412 -5.646214 0.000000\n5.480412 5.646214 0.000000\n-0.336621 0.000000 7.861382\nK Y N\n6 2 12\ndirect\n0.000000 0.655374 0.344626 K\n0.655374 0.344626 0.000000 K\n0.344626 0.000000 0.655374 K\n0.500000 0.847243 0.152757 K\n0.847243 0.152757 0.500000 K\n0.152757 0.500000 0.847243 K\n0.747607 0.747607 0.747607 Y\n0.252393 0.252393 0.252393 Y\n0.472585 0.683927 0.809758 N\n0.683927 0.809758 0.472585 N\n0.809758 0.472585 0.683927 N\n0.527415 0.190242 0.316073 N\n0.316073 0.527415 0.190242 N\n0.190242 0.316073 0.527415 N\n0.816270 0.689646 0.024523 N\n0.689646 0.024523 0.816270 N\n0.024523 0.816270 0.689646 N\n0.183730 0.975477 0.310354 N\n0.310354 0.183730 0.975477 N\n0.975477 0.310354 0.183730 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Y",
"N"
],
"chemical_system": "K-N-Y",
"density": 1.9812457192622523,
"density_atomic": 0.04110839840369852,
"volume": 486.5185893060869,
"volume_molar": 14.64941713578943,
"formula_full": "K6 Y2 N12",
"formula_reduced": "K3YN6",
"formula_anonymous": "AB3C6",
"energy": -94.46869013,
"energy_per_atom": -4.7234345065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.13669013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.148000Z",
"spacegroup": 155
},
{
"id": "mp-567852",
"created_at": "2022-09-04T14:43:40.170551Z",
"structure_string": "Sm2 Co18 Si8\n1.0\n-3.864586 3.864586 5.714333\n3.864586 -3.864586 5.714333\n3.864586 3.864586 -5.714333\nSm Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.000000 Sm\n0.750000 0.750000 0.000000 Sm\n0.050141 0.550141 0.239421 Co\n0.689280 0.189280 0.239421 Co\n0.000000 0.500000 0.500000 Co\n0.929510 0.199358 0.128868 Co\n0.800642 0.929510 0.730153 Co\n0.449859 0.689280 0.500000 Co\n0.070490 0.800642 0.871132 Co\n0.810720 0.050141 0.500000 Co\n0.550141 0.310720 0.500000 Co\n0.949859 0.449859 0.760579 Co\n0.189280 0.949859 0.500000 Co\n0.300642 0.570490 0.871132 Co\n0.570490 0.699358 0.269847 Co\n0.429510 0.300642 0.730153 Co\n0.199358 0.070490 0.269847 Co\n0.699358 0.429510 0.128868 Co\n0.500000 0.000000 0.500000 Co\n0.310720 0.810720 0.760579 Co\n0.047404 0.209825 0.500000 Si\n0.209825 0.709825 0.162420 Si\n0.790175 0.290175 0.837580 Si\n0.452596 0.952596 0.162420 Si\n0.547404 0.047404 0.837580 Si\n0.952596 0.790175 0.500000 Si\n0.290175 0.452596 0.500000 Si\n0.709825 0.547404 0.500000 Si\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Co",
"Si"
],
"chemical_system": "Co-Si-Sm",
"density": 7.715711270034732,
"density_atomic": 0.08202127999085668,
"volume": 341.37482374234224,
"volume_molar": 7.342168716059196,
"formula_full": "Sm2 Co18 Si8",
"formula_reduced": "SmCo9Si4",
"formula_anonymous": "AB4C9",
"energy": -193.81528758,
"energy_per_atom": -6.921974556428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.38328758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.573874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.134000Z",
"spacegroup": 140
}
]
}