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{
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{
"id": "jvasp-52551",
"created_at": "2022-09-04T14:37:51.782171Z",
"updated_at": "2022-09-04T14:37:51.782192Z",
"structure_string": "Ba4 Na4 O6\n1.0\n0.000000 5.758842 -0.032581\n5.614648 0.000000 0.000000\n0.000000 -2.323149 -8.177828\nBa Na O\n4 4 6\ndirect\n0.692759 0.469923 0.333294 Ba\n0.807241 0.969923 0.666706 Ba\n0.192759 0.030077 0.333294 Ba\n0.307241 0.530077 0.666706 Ba\n0.184004 0.639358 0.072340 Na\n0.684004 0.860643 0.072340 Na\n0.315995 0.139358 0.927660 Na\n0.815995 0.360643 0.927660 Na\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.667196 -0.022548 0.332745 O\n0.167196 0.522549 0.332745 O\n0.832804 0.477452 0.667255 O\n0.332804 0.022548 0.667255 O\n",
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{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
"nsites": 7,
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"volume_molar": 13.358186800836979,
"formula_full": "Ti3 Te2 Se2",
"formula_reduced": "Ti3(TeSe)2",
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"spacegroup": 12
},
{
"id": "jvasp-116618",
"created_at": "2022-09-04T14:38:42.692324Z",
"updated_at": "2022-09-04T14:38:42.692353Z",
"structure_string": "Hg6 Se4 F4\n1.0\n6.919968 -0.000000 -2.446578\n-3.459984 5.992868 -2.446578\n-0.000000 -0.000000 7.339735\nHg Se F\n6 4 4\ndirect\n0.167928 0.917927 0.250000 Hg\n0.332074 0.582073 0.750000 Hg\n0.917927 0.250000 0.167927 Hg\n0.582074 0.750000 0.332073 Hg\n0.250000 0.167927 0.917926 Hg\n0.750000 0.332073 0.582073 Hg\n0.909654 0.909653 0.909652 Se\n0.590347 0.500000 -0.000000 Se\n0.000000 0.590347 0.500000 Se\n0.500000 0.000000 0.590346 Se\n0.452016 0.452016 0.452016 F\n0.047984 0.500000 0.000000 F\n0.000000 0.047984 0.500000 F\n0.500000 0.000000 0.047984 F\n",
"nsites": 14,
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"elements": [
"Hg",
"Se",
"F"
],
"chemical_system": "F-Hg-Se",
"density": 8.703467739976132,
"density_atomic": 0.04599481300115663,
"volume": 304.38214847504526,
"volume_molar": 13.093086735342442,
"formula_full": "Hg6 Se4 F4",
"formula_reduced": "Hg3(SeF)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-18541",
"created_at": "2022-09-04T14:37:02.623471Z",
"updated_at": "2022-09-04T14:37:02.623490Z",
"structure_string": "Al2 B2 Ru3\n1.0\n2.942844 0.000000 0.000000\n0.000000 2.989205 -0.520602\n0.000000 0.037643 9.058189\nAl B Ru\n2 2 3\ndirect\n0.499999 0.579214 0.158426 Al\n0.499999 0.420787 0.841574 Al\n0.499999 0.722913 0.445824 B\n0.499999 0.277088 0.554176 B\n0.000000 0.825597 0.651193 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.174404 0.348807 Ru\n",
"nsites": 7,
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"elements": [
"Al",
"B",
"Ru"
],
"chemical_system": "Al-B-Ru",
"density": 7.888145173999919,
"density_atomic": 0.08778483780330101,
"volume": 79.74042186743979,
"volume_molar": 6.860114924964351,
"formula_full": "Al2 B2 Ru3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 65
},
{
"id": "jvasp-102157",
"created_at": "2022-09-04T14:36:34.959800Z",
"updated_at": "2022-09-04T14:36:34.959821Z",
"structure_string": "Y3 Si2 Ni2\n1.0\n3.996169 -0.008440 -8.014997\n-0.209602 3.948964 -8.035630\n-0.007520 0.008440 8.955974\nY Si Ni\n3 2 2\ndirect\n0.181019 0.681018 0.500000 Y\n0.818982 0.318981 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.361288 0.861287 0.499999 Si\n0.638713 0.138713 0.500000 Si\n0.430941 0.430940 -0.000000 Ni\n0.569060 0.569059 -0.000000 Ni\n",
"nsites": 7,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ni-Si-Y",
"density": 5.171766236688834,
"density_atomic": 0.04951804134876754,
"volume": 141.36261874126455,
"volume_molar": 12.161508403744415,
"formula_full": "Y3 Si2 Ni2",
"formula_reduced": "Y3(SiNi)2",
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"spacegroup": 71
},
{
"id": "jvasp-35382",
"created_at": "2022-09-04T14:37:40.709093Z",
"updated_at": "2022-09-04T14:37:40.709118Z",
"structure_string": "Lu2 Cr2 C3\n1.0\n-0.000000 3.286608 0.000000\n0.025867 0.000000 5.438494\n4.983373 -1.643303 -1.505364\nLu Cr C\n2 2 3\ndirect\n0.608725 0.316123 0.217450 Lu\n0.391277 0.683877 0.782551 Lu\n0.845504 0.116714 0.691005 Cr\n0.154498 0.883286 0.308995 Cr\n0.280019 0.238043 0.560035 C\n0.719983 0.761958 0.439965 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Cr",
"C"
],
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"density": 9.120837724563296,
"density_atomic": 0.07847377634340291,
"volume": 89.20177320596693,
"volume_molar": 7.674080489827562,
"formula_full": "Lu2 Cr2 C3",
"formula_reduced": "Lu2Cr2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 4.883725185714286,
"spacegroup": 12
},
{
"id": "jvasp-12525",
"created_at": "2022-09-04T14:36:47.808237Z",
"updated_at": "2022-09-04T14:36:47.808254Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n7.392435 0.000000 -2.613621\n-3.696218 6.402037 -2.613621\n0.000000 0.000000 7.840862\nHg S Cl\n6 4 4\ndirect\n0.750000 0.945212 0.195212 Hg\n0.304789 0.250000 0.554788 Hg\n0.554789 0.304789 0.250000 Hg\n0.195212 0.750000 0.945212 Hg\n0.945212 0.195212 0.750000 Hg\n0.250000 0.554789 0.304789 Hg\n-0.000000 0.964441 0.500000 S\n0.500000 -0.000000 0.964440 S\n0.964441 0.500000 0.000000 S\n0.535560 0.535560 0.535560 S\n-0.000000 0.478691 0.500000 Cl\n0.500000 -0.000000 0.478691 Cl\n0.021309 0.021309 0.021309 Cl\n0.478691 0.500000 0.000000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S",
"density": 6.594209523888969,
"density_atomic": 0.037727543718781766,
"volume": 371.08167190408506,
"volume_molar": 15.96218615473241,
"formula_full": "Hg6 S4 Cl4",
"formula_reduced": "Hg3(SCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-13012",
"created_at": "2022-09-04T14:36:31.207197Z",
"updated_at": "2022-09-04T14:36:31.207225Z",
"structure_string": "Cd6 Cl4 O4\n1.0\n0.000000 6.452805 -0.021523\n6.791419 0.000000 0.000000\n0.000000 -2.918061 -6.042048\nCd Cl O\n6 4 4\ndirect\n0.410731 0.874660 0.767102 Cd\n0.589269 0.374660 0.732898 Cd\n0.589269 0.125340 0.232898 Cd\n0.410730 0.625340 0.267101 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.808856 0.635737 0.066774 Cl\n0.191143 0.135737 0.433226 Cl\n0.808856 0.864264 0.566774 Cl\n0.191143 0.364264 0.933226 Cl\n0.332423 0.613396 0.562832 O\n0.667577 0.113396 0.937168 O\n0.667577 0.386604 0.437168 O\n0.332422 0.886604 0.062832 O\n",
"nsites": 14,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cd-Cl-O",
"density": 5.5115720408755395,
"density_atomic": 0.05278806740832591,
"volume": 265.21145189323363,
"volume_molar": 11.408147817607295,
"formula_full": "Cd6 Cl4 O4",
"formula_reduced": "Cd3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-112874",
"created_at": "2022-09-04T14:38:41.715666Z",
"updated_at": "2022-09-04T14:38:41.715714Z",
"structure_string": "Bi4 Pt6 Se4\n1.0\n7.075047 -0.000000 -2.501407\n-3.537524 6.127171 -2.501407\n-0.000000 -0.000000 7.504221\nBi Pt Se\n4 6 4\ndirect\n0.034920 0.500000 -0.000000 Bi\n0.000000 0.034919 0.500000 Bi\n0.500000 0.000000 0.034919 Bi\n0.465081 0.465081 0.465080 Bi\n0.546182 0.750000 0.296181 Pt\n0.250000 0.203819 0.953819 Pt\n0.296181 0.546181 0.750000 Pt\n0.953819 0.250000 0.203819 Pt\n0.750000 0.296181 0.546181 Pt\n0.203819 0.953819 0.250000 Pt\n0.567559 0.500000 -0.000000 Se\n0.000000 0.567558 0.500000 Se\n0.500000 0.000000 0.567558 Se\n0.932442 0.932442 0.932441 Se\n",
"nsites": 14,
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"elements": [
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"Pt",
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],
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"density": 11.854030507678118,
"density_atomic": 0.04303611802256305,
"volume": 325.30815146152486,
"volume_molar": 13.99322484626216,
"formula_full": "Bi4 Pt6 Se4",
"formula_reduced": "Bi2Pt3Se2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 199
},
{
"id": "jvasp-16298",
"created_at": "2022-09-04T14:38:00.645963Z",
"updated_at": "2022-09-04T14:38:00.645991Z",
"structure_string": "Ca3 Al2 Ge2\n1.0\n4.021054 -0.000000 -0.859068\n-0.227605 4.410237 -1.065355\n-0.013324 0.021953 9.777878\nCa Al Ge\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Ca\n0.186115 0.186133 0.372229 Ca\n0.813886 0.813867 0.627772 Ca\n0.931770 0.431722 0.863541 Al\n0.068231 0.568278 0.136459 Al\n0.353036 0.352994 0.706070 Ge\n0.646966 0.647006 0.293931 Ge\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.0585987757771633,
"density_atomic": 0.040358196483842604,
"volume": 173.44679916017677,
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"formula_full": "Ca3 Al2 Ge2",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 71
},
{
"id": "jvasp-16166",
"created_at": "2022-09-04T14:36:55.366724Z",
"updated_at": "2022-09-04T14:36:55.366749Z",
"structure_string": "Ba3 Al2 Si2\n1.0\n4.223592 0.000000 -0.878190\n-0.261835 4.954365 -1.259275\n-0.007769 0.039503 10.558266\nBa Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Ba\n0.814141 0.814187 0.628281 Ba\n0.185859 0.185812 0.371719 Ba\n0.065583 0.565547 0.131165 Al\n0.934417 0.434451 0.868835 Al\n0.634360 0.634293 0.268719 Si\n0.365640 0.365706 0.731281 Si\n",
"nsites": 7,
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],
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"density_atomic": 0.031657106828062435,
"volume": 221.1193852305812,
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"formula_full": "Ba3 Al2 Si2",
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"spacegroup": 71
},
{
"id": "jvasp-54875",
"created_at": "2022-09-04T14:37:07.270473Z",
"updated_at": "2022-09-04T14:37:07.270482Z",
"structure_string": "Li4 Nd4 Si6\n1.0\n4.296326 -0.000000 -1.021516\n0.000000 6.823906 0.000000\n-0.002697 0.000000 9.534235\nLi Nd Si\n4 4 6\ndirect\n0.188553 0.061380 0.377106 Li\n0.188553 0.438620 0.377106 Li\n0.811448 0.938620 0.622894 Li\n0.811448 0.561381 0.622894 Li\n0.341650 0.250000 0.683303 Nd\n0.658350 0.750000 0.316697 Nd\n0.552071 0.250000 0.104140 Nd\n0.447930 0.750000 0.895860 Nd\n0.719945 0.250000 0.439888 Si\n0.280055 0.750000 0.560112 Si\n0.058499 0.926458 0.117000 Si\n0.941501 0.073542 0.883000 Si\n0.941501 0.426458 0.883000 Si\n0.058499 0.573543 0.117000 Si\n",
"nsites": 14,
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],
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"density_atomic": 0.050088858070739685,
"volume": 279.5032775598123,
"volume_molar": 12.022914859618137,
"formula_full": "Li4 Nd4 Si6",
"formula_reduced": "Li2Nd2Si3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 63
}
]
}