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=band_gap&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=2",
"results": [
{
"id": "mp-1184321",
"created_at": "2022-09-04T14:40:10.023214Z",
"structure_string": "Eu2 Mg4\n1.0\n0.000000 4.435274 4.435274\n4.435274 0.000000 4.435274\n4.435274 4.435274 0.000000\nEu Mg\n2 4\ndirect\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Eu\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Eu",
"Mg"
],
"chemical_system": "Eu-Mg",
"density": 3.8173534146437547,
"density_atomic": 0.034384276528756044,
"volume": 174.49836395371346,
"volume_molar": 17.514228501982878,
"formula_full": "Eu2 Mg4",
"formula_reduced": "EuMg2",
"formula_anonymous": "AB2",
"energy": -27.60392081,
"energy_per_atom": -4.600653468333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.60392081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3328725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.801000Z",
"spacegroup": 227
},
{
"id": "mp-1209539",
"created_at": "2022-09-04T14:40:09.946498Z",
"structure_string": "Rb12 Ir4 Cl24 O4\n1.0\n7.078315 0.000000 0.000000\n0.000000 12.455260 0.000000\n0.000000 0.000000 14.504047\nRb Ir Cl O\n12 4 24 4\ndirect\n0.250000 0.888844 0.537230 Rb\n0.750000 0.111156 0.462770 Rb\n0.750000 0.611156 0.037230 Rb\n0.250000 0.388844 0.962770 Rb\n0.250000 0.557774 0.641893 Rb\n0.750000 0.442226 0.358107 Rb\n0.750000 0.942226 0.141893 Rb\n0.250000 0.057774 0.858107 Rb\n0.250000 0.671753 0.273782 Rb\n0.750000 0.328247 0.726218 Rb\n0.750000 0.828247 0.773782 Rb\n0.250000 0.171753 0.226218 Rb\n0.250000 0.724033 0.903943 Ir\n0.750000 0.275967 0.096057 Ir\n0.750000 0.775967 0.403943 Ir\n0.250000 0.224033 0.596057 Ir\n0.016467 0.605276 0.847540 Cl\n0.983533 0.394724 0.152460 Cl\n0.983533 0.894724 0.347540 Cl\n0.516467 0.394724 0.152460 Cl\n0.016467 0.105276 0.652460 Cl\n0.483533 0.605276 0.847540 Cl\n0.483533 0.105276 0.652460 Cl\n0.516467 0.894724 0.347540 Cl\n0.250000 0.633893 0.047254 Cl\n0.750000 0.366107 0.952746 Cl\n0.750000 0.866107 0.547254 Cl\n0.250000 0.133893 0.452746 Cl\n0.016761 0.842405 0.961575 Cl\n0.983239 0.157595 0.038425 Cl\n0.983239 0.657595 0.461575 Cl\n0.516761 0.157595 0.038425 Cl\n0.016761 0.342405 0.538425 Cl\n0.483239 0.842405 0.961575 Cl\n0.483239 0.342405 0.538425 Cl\n0.516761 0.657595 0.461575 Cl\n0.250000 0.814431 0.759029 Cl\n0.750000 0.185569 0.240971 Cl\n0.750000 0.685569 0.259029 Cl\n0.250000 0.314431 0.740971 Cl\n0.250000 0.934542 0.164582 O\n0.750000 0.065458 0.835418 O\n0.750000 0.565458 0.664582 O\n0.250000 0.434542 0.335418 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-O-Rb",
"density": 3.5183781886489336,
"density_atomic": 0.03440969273663433,
"volume": 1278.709471100721,
"volume_molar": 17.501291877531123,
"formula_full": "Rb12 Ir4 Cl24 O4",
"formula_reduced": "Rb3IrCl6O",
"formula_anonymous": "ABC3D6",
"energy": -175.16791461,
"energy_per_atom": -3.981088968409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.68391461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7015135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.057000Z",
"spacegroup": 62
},
{
"id": "mp-1358877",
"created_at": "2022-09-04T14:40:09.857687Z",
"structure_string": "Al8 Co6 O24\n1.0\n2.874788 4.981197 0.000000\n-2.874788 4.981197 0.000000\n0.000000 0.083708 13.908935\nAl Co O\n8 6 24\ndirect\n0.832893 0.335752 0.791393 Al\n0.833203 0.833203 0.792732 Al\n0.335752 0.832893 0.791393 Al\n0.161726 0.669141 0.461634 Al\n0.669141 0.161726 0.461634 Al\n0.504447 0.000151 0.123537 Al\n0.334169 0.334169 0.291578 Al\n0.000151 0.504447 0.123537 Al\n0.008890 0.008890 0.999732 Co\n0.335843 0.335843 0.673480 Co\n0.664683 0.664683 0.953431 Co\n0.665673 0.665673 0.576385 Co\n0.671201 0.671201 0.332348 Co\n0.998100 0.998100 0.253814 Co\n0.951393 0.524308 0.868461 O\n0.668298 0.668298 0.711739 O\n0.522569 0.522569 0.867859 O\n0.524308 0.951393 0.868461 O\n0.162583 0.673838 0.721594 O\n0.346007 0.809879 0.536297 O\n0.165393 0.165393 0.720425 O\n0.991465 0.991465 0.387047 O\n0.839470 0.839470 0.532348 O\n0.000197 0.000197 0.860355 O\n0.809879 0.346007 0.536297 O\n0.673838 0.162583 0.721594 O\n0.645281 0.157185 0.211459 O\n0.510167 0.024469 0.372389 O\n0.482939 0.482939 0.378718 O\n0.322310 0.322310 0.055957 O\n0.349076 0.349076 0.539868 O\n0.180603 0.180603 0.207510 O\n0.157185 0.645281 0.211459 O\n0.024469 0.510167 0.372389 O\n0.849537 0.361186 0.037224 O\n0.822150 0.822150 0.045990 O\n0.680707 0.680707 0.201137 O\n0.361186 0.849537 0.037224 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 3.9744562478985617,
"density_atomic": 0.09539380724448927,
"volume": 398.3487093937661,
"volume_molar": 6.312926314562089,
"formula_full": "Al8 Co6 O24",
"formula_reduced": "Al4(CoO4)3",
"formula_anonymous": "A3B4C12",
"energy": -272.75168309,
"energy_per_atom": -7.177675870789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.43568309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0830374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.964000Z",
"spacegroup": 8
},
{
"id": "mp-1226590",
"created_at": "2022-09-04T14:40:09.915331Z",
"structure_string": "Er12 Ge22\n1.0\n0.000000 -0.004644 4.038547\n4.108295 0.000000 0.000000\n-2.054148 43.635176 -0.043410\nEr Ge\n12 22\ndirect\n0.255193 0.646453 0.292905 Er\n0.254975 0.313206 0.626414 Er\n0.277941 0.979677 0.959354 Er\n0.777930 0.020358 0.040716 Er\n0.737627 0.687891 0.375781 Er\n0.738258 0.354601 0.709203 Er\n0.738274 0.609310 0.218620 Er\n0.737729 0.276051 0.552102 Er\n0.742101 0.941914 0.883828 Er\n0.241317 0.058219 0.116439 Er\n0.243269 0.724028 0.448057 Er\n0.244212 0.390577 0.781153 Er\n0.741091 0.553922 0.107844 Ge\n0.743413 0.216795 0.433588 Ge\n0.744942 0.882892 0.765785 Ge\n0.238854 0.116490 0.232979 Ge\n0.237538 0.782687 0.565375 Ge\n0.240930 0.445930 0.891860 Ge\n0.247796 0.534477 0.068955 Ge\n0.239453 0.196740 0.393481 Ge\n0.240749 0.863091 0.726181 Ge\n0.748515 0.135533 0.271067 Ge\n0.745532 0.802034 0.604068 Ge\n0.749098 0.465473 0.930945 Ge\n0.243586 0.583502 0.167005 Ge\n0.236046 0.250040 0.500080 Ge\n0.241757 0.916523 0.833045 Ge\n0.744743 0.083499 0.167000 Ge\n0.750117 0.750068 0.500135 Ge\n0.749989 0.416511 0.833021 Ge\n0.864255 0.163956 0.327913 Ge\n0.865636 0.830610 0.661218 Ge\n0.802813 0.492903 0.985808 Ge\n0.304322 0.507105 0.014209 Ge\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Er",
"Ge"
],
"chemical_system": "Er-Ge",
"density": 8.269019510666125,
"density_atomic": 0.04696300946190056,
"volume": 723.9740465862394,
"volume_molar": 12.823157691556268,
"formula_full": "Er12 Ge22",
"formula_reduced": "Er6Ge11",
"formula_anonymous": "A6B11",
"energy": -175.96510729,
"energy_per_atom": -5.175444332058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.96510729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.832000Z",
"spacegroup": 8
},
{
"id": "mp-1221963",
"created_at": "2022-09-04T14:40:09.922722Z",
"structure_string": "Mg1 Be1 B1\n1.0\n0.000000 2.615077 2.615077\n2.615077 0.000000 2.615077\n2.615077 2.615077 0.000000\nMg Be B\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Be\n0.000000 0.000000 0.000000 B\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mg",
"Be",
"B"
],
"chemical_system": "B-Be-Mg",
"density": 2.0487156942341187,
"density_atomic": 0.08387602026407488,
"volume": 35.767076102976915,
"volume_molar": 7.179812228858642,
"formula_full": "Mg1 Be1 B1",
"formula_reduced": "MgBeB",
"formula_anonymous": "ABC",
"energy": -10.76582691,
"energy_per_atom": -3.5886089699999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.76582691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.339000Z",
"spacegroup": 216
},
{
"id": "mp-1517679",
"created_at": "2022-09-04T14:40:09.893269Z",
"structure_string": "Ba1 Sr1 Sm1 Mn1 O6\n1.0\n0.000000 -4.195645 -4.195645\n4.195645 0.000000 -4.195645\n4.195645 -4.195645 -0.000000\nBa Sr Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.770648 0.229352 0.229352 O\n0.229352 0.770648 0.770648 O\n0.770648 0.229352 0.770648 O\n0.229352 0.770648 0.229352 O\n0.770648 0.770648 0.229352 O\n0.229352 0.229352 0.770648 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sm-Sr",
"density": 5.915724579828136,
"density_atomic": 0.06769768224817078,
"volume": 147.7155445786359,
"volume_molar": 8.895638018926004,
"formula_full": "Ba1 Sr1 Sm1 Mn1 O6",
"formula_reduced": "BaSrSmMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.85310021000001,
"energy_per_atom": -7.485310021000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.06310021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.880000Z",
"spacegroup": 216
},
{
"id": "mp-849251",
"created_at": "2022-09-04T14:40:09.853380Z",
"structure_string": "Ti3 Mn2 Co1 P6 O24\n1.0\n7.495396 -4.331044 0.000000\n7.495396 4.331044 0.000000\n4.992801 0.000000 7.071835\nTi Mn Co P O\n3 2 1 6 24\ndirect\n0.143914 0.143914 0.143914 Ti\n0.354225 0.354225 0.354225 Ti\n0.646802 0.646802 0.646802 Ti\n0.996110 0.996110 0.996110 Mn\n0.499471 0.499471 0.499471 Mn\n0.855699 0.855699 0.855699 Co\n0.542343 0.250359 0.957164 P\n0.957164 0.542343 0.250359 P\n0.250359 0.957164 0.542343 P\n0.751540 0.043904 0.458585 P\n0.043904 0.458585 0.751540 P\n0.458585 0.751540 0.043904 P\n0.313507 0.119199 0.493774 O\n0.493774 0.313507 0.119199 O\n0.913920 0.058468 0.262786 O\n0.119199 0.493774 0.313507 O\n0.805914 0.012624 0.614223 O\n0.583962 0.235817 0.435697 O\n0.058468 0.262786 0.913920 O\n0.235817 0.435697 0.583962 O\n0.377486 0.193893 0.999905 O\n0.435697 0.583962 0.235817 O\n0.733115 0.090525 0.946169 O\n0.999905 0.377486 0.193893 O\n0.012624 0.614223 0.805914 O\n0.262786 0.913920 0.058468 O\n0.554238 0.417407 0.765254 O\n0.614223 0.805914 0.012624 O\n0.765254 0.554238 0.417407 O\n0.946169 0.733115 0.090525 O\n0.417407 0.765254 0.554238 O\n0.193893 0.999905 0.377486 O\n0.878457 0.500161 0.693385 O\n0.090525 0.946169 0.733115 O\n0.500161 0.693385 0.878457 O\n0.693385 0.878457 0.500161 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mn-O-P-Ti",
"density": 3.1906986532974653,
"density_atomic": 0.07840670576248077,
"volume": 459.1444016160509,
"volume_molar": 7.680645043605084,
"formula_full": "Ti3 Mn2 Co1 P6 O24",
"formula_reduced": "Ti3Mn2Co(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -300.71836499999995,
"energy_per_atom": -8.353287916666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.256365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9431547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.265000Z",
"spacegroup": 146
},
{
"id": "mp-1064840",
"created_at": "2022-09-04T14:40:09.947621Z",
"structure_string": "Bi2 S2\n1.0\n2.804516 2.847108 0.000000\n-2.804516 2.847108 0.000000\n0.000000 1.658287 10.925230\nBi S\n2 2\ndirect\n0.810825 0.810825 0.342709 Bi\n0.189175 0.189175 0.657291 Bi\n0.266391 0.266391 0.385595 S\n0.733609 0.733609 0.614405 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Bi",
"S"
],
"chemical_system": "Bi-S",
"density": 4.588338956019509,
"density_atomic": 0.022926488584548665,
"volume": 174.47067767262908,
"volume_molar": 26.267174485929036,
"formula_full": "Bi2 S2",
"formula_reduced": "BiS",
"formula_anonymous": "AB",
"energy": -17.02368543,
"energy_per_atom": -4.2559213575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.01768543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0126345,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.812000Z",
"spacegroup": 12
},
{
"id": "mp-13218",
"created_at": "2022-09-04T14:40:09.834129Z",
"structure_string": "Y2 Mg4 Cu18\n1.0\n2.503998 -4.337052 0.000000\n2.503998 4.337052 0.000000\n0.000000 0.000000 16.166184\nY Mg Cu\n2 4 18\ndirect\n0.666667 0.333333 0.250000 Y\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.467190 Mg\n0.333333 0.666667 0.967190 Mg\n0.666667 0.333333 0.032810 Mg\n0.333333 0.666667 0.532810 Mg\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.168115 0.831885 0.376902 Cu\n0.168115 0.336231 0.376902 Cu\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.168115 0.336231 0.123098 Cu\n0.831885 0.168115 0.623098 Cu\n0.336231 0.168115 0.623098 Cu\n0.663769 0.831885 0.123098 Cu\n0.168115 0.831885 0.123098 Cu\n0.831885 0.663769 0.876902 Cu\n0.831885 0.168115 0.876902 Cu\n0.831885 0.663769 0.623098 Cu\n0.336231 0.168115 0.876902 Cu\n0.663769 0.831885 0.376902 Cu\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Y",
"density": 6.709998621361206,
"density_atomic": 0.06835103915270685,
"volume": 351.128531438714,
"volume_molar": 8.810606004900087,
"formula_full": "Y2 Mg4 Cu18",
"formula_reduced": "YMg2Cu9",
"formula_anonymous": "AB2C9",
"energy": -97.29640763,
"energy_per_atom": -4.054016984583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.29640763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.139000Z",
"spacegroup": 194
},
{
"id": "mp-1174792",
"created_at": "2022-09-04T14:40:09.958010Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.450459 6.429664 0.000000\n-1.450459 6.429664 0.000000\n0.000000 5.252042 13.485025\nLi Mn Co O\n8 2 4 14\ndirect\n0.279552 0.279552 0.074124 Li\n0.862403 0.862403 0.211320 Li\n0.431100 0.431100 0.353405 Li\n0.710451 0.710451 0.935053 Li\n0.145123 0.145123 0.784587 Li\n0.999968 0.999968 0.496934 Li\n0.568449 0.568449 0.648611 Li\n0.573563 0.573563 0.139641 Li\n0.004615 0.004615 0.003553 Mn\n0.714630 0.714630 0.426633 Mn\n0.132512 0.132512 0.275434 Co\n0.285213 0.285213 0.574220 Co\n0.857268 0.857268 0.714177 Co\n0.427649 0.427649 0.858491 Co\n0.436328 0.436328 0.093791 O\n0.003700 0.003700 0.254851 O\n0.586998 0.586998 0.388635 O\n0.870069 0.870069 0.958255 O\n0.293999 0.293999 0.815507 O\n0.151776 0.151776 0.522799 O\n0.718020 0.718020 0.675792 O\n0.132395 0.132395 0.031557 O\n0.712709 0.712709 0.187321 O\n0.278026 0.278026 0.334941 O\n0.561917 0.561917 0.904110 O\n0.993632 0.993632 0.757006 O\n0.844279 0.844279 0.468629 O\n0.423657 0.423657 0.610624 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.127080012801425,
"density_atomic": 0.11132239580400631,
"volume": 251.5217158036795,
"volume_molar": 5.409639917023124,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -177.71377021,
"energy_per_atom": -6.346920364642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.20777021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2576487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.848000Z",
"spacegroup": 8
},
{
"id": "mp-1202852",
"created_at": "2022-09-04T14:40:09.941078Z",
"structure_string": "Cr2 H20 S2 O18\n1.0\n6.088207 0.000000 0.000000\n2.005250 5.947774 0.000000\n1.506390 2.103733 10.760859\nCr H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.256293 0.107974 0.146368 H\n0.743707 0.892026 0.853632 H\n0.234151 0.283511 0.015633 H\n0.765849 0.716489 0.984367 H\n0.076064 0.684432 0.201310 H\n0.923936 0.315568 0.798690 H\n0.331390 0.652329 0.128312 H\n0.668610 0.347671 0.871688 H\n0.440804 0.400146 0.388822 H\n0.559196 0.599854 0.611178 H\n0.349002 0.679913 0.372318 H\n0.650998 0.320087 0.627682 H\n0.889386 0.187348 0.395963 H\n0.110614 0.812652 0.604037 H\n0.168482 0.131696 0.382839 H\n0.831518 0.868304 0.617161 H\n0.680810 0.400498 0.130901 H\n0.319190 0.599502 0.869099 H\n0.687391 0.597033 0.196074 H\n0.312609 0.402967 0.803926 H\n0.629332 0.989363 0.285710 S\n0.370668 0.010637 0.714290 S\n0.676075 0.100239 0.155018 O\n0.323925 0.899761 0.844982 O\n0.800155 0.755022 0.312952 O\n0.199845 0.244978 0.687048 O\n0.643164 0.133071 0.373198 O\n0.356836 0.866929 0.626802 O\n0.388460 0.962876 0.299708 O\n0.611540 0.037124 0.700292 O\n0.154444 0.186717 0.077341 O\n0.845556 0.813283 0.922659 O\n0.160445 0.697803 0.118914 O\n0.839555 0.302197 0.881086 O\n0.307144 0.536230 0.401384 O\n0.692856 0.463770 0.598616 O\n0.021018 0.236897 0.412038 O\n0.978982 0.763103 0.587962 O\n0.630614 0.569402 0.123789 O\n0.369386 0.430598 0.876211 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-S",
"density": 2.0296058087989066,
"density_atomic": 0.10778503854098574,
"volume": 389.6644707700254,
"volume_molar": 5.587176886066664,
"formula_full": "Cr2 H20 S2 O18",
"formula_reduced": "CrH10SO9",
"formula_anonymous": "ABC9D10",
"energy": -246.36127283,
"energy_per_atom": -5.8657445911904755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.99727283000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9989988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.525000Z",
"spacegroup": 2
},
{
"id": "mp-978544",
"created_at": "2022-09-04T14:40:10.097810Z",
"structure_string": "Sm1 Lu1 Tl2\n1.0\n0.000000 3.800427 3.800427\n3.800427 0.000000 3.800427\n3.800427 3.800427 0.000000\nSm Lu Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Lu\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Lu",
"Tl"
],
"chemical_system": "Lu-Sm-Tl",
"density": 11.103844085858618,
"density_atomic": 0.036436177667394244,
"volume": 109.78099943725691,
"volume_molar": 16.527915784616045,
"formula_full": "Sm1 Lu1 Tl2",
"formula_reduced": "SmLuTl2",
"formula_anonymous": "ABC2",
"energy": -15.23104756,
"energy_per_atom": -3.80776189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.23104756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.967000Z",
"spacegroup": 225
}
]
}