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{
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"results": [
{
"id": "jvasp-101966",
"created_at": "2022-09-04T14:37:00.103965Z",
"updated_at": "2022-09-04T14:37:00.103980Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.795651 0.153081 0.216247\n1.251092 4.397336 0.208573\n0.412355 0.080386 17.439716\nCd H C O\n1 20 12 4\ndirect\n0.772725 0.948129 0.851185 Cd\n0.330312 0.186147 0.509887 H\n0.087126 0.658970 0.589688 H\n0.436286 0.758831 0.052427 H\n0.766322 0.764529 0.164726 H\n0.216695 0.710420 0.192479 H\n0.543837 0.731957 0.305740 H\n-0.004059 0.674905 0.333073 H\n0.317788 0.699856 0.447404 H\n0.769824 0.643510 0.474813 H\n-0.011536 0.817019 0.025741 H\n0.537218 0.607212 0.617728 H\n0.008774 0.289388 0.084793 H\n0.459103 0.237474 0.112707 H\n0.776882 0.253358 0.227710 H\n0.229076 0.196893 0.255038 H\n0.551403 0.221825 0.369381 H\n0.003375 0.164988 0.396763 H\n0.110000 0.137468 0.649871 H\n0.557626 0.079398 0.676662 H\n0.780454 0.132274 0.537745 H\n0.412727 0.489084 0.960492 C\n0.248535 0.634364 0.036572 C\n0.192939 0.413934 0.102086 C\n0.030777 0.585439 0.176054 C\n0.965362 0.376654 0.243647 C\n0.807049 0.551735 0.317260 C\n0.353300 0.482599 0.600347 C\n0.581506 0.520154 0.458826 C\n0.515963 0.311251 0.526381 C\n0.297547 0.261993 0.665805 C\n0.132920 0.407080 0.741883 C\n0.740124 0.345116 0.385220 C\n0.367819 0.663216 0.899046 O\n0.177734 0.232813 0.803306 O\n0.949798 0.691623 0.741629 O\n0.595630 0.204484 0.960761 O\n",
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],
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"formula_reduced": "CdH20(C3O)4",
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},
{
"id": "jvasp-100588",
"created_at": "2022-09-04T14:36:43.067656Z",
"updated_at": "2022-09-04T14:36:43.067681Z",
"structure_string": "K1 Na2 Ti1 F6\n1.0\n5.404325 -0.000000 3.120188\n1.801442 5.095246 3.120188\n0.000000 0.000000 6.240377\nK Na Ti F\n1 2 1 6\ndirect\n0.499999 0.500000 0.500001 K\n0.749999 0.750001 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ti\n0.777252 0.222747 0.222747 F\n0.222746 0.222747 0.777254 F\n0.222746 0.777254 0.777254 F\n0.222746 0.777254 0.222747 F\n0.777252 0.222747 0.777254 F\n0.777252 0.777254 0.222748 F\n",
"nsites": 10,
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"elements": [
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"Ti",
"F"
],
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"density": 2.3862435002451075,
"density_atomic": 0.058194582585869126,
"volume": 171.83730092478078,
"volume_molar": 10.34828413987508,
"formula_full": "K1 Na2 Ti1 F6",
"formula_reduced": "KNa2TiF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-28509",
"created_at": "2022-09-04T14:36:54.192372Z",
"updated_at": "2022-09-04T14:36:54.192391Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n3.406661 -0.000000 0.000000\n-1.703331 2.950256 -0.000000\n-0.000000 -0.000000 29.918692\nTe Mo W Se\n2 2 1 4\ndirect\n0.333350 0.666701 0.409970 Te\n0.333350 0.666701 0.283995 Te\n0.333315 0.666629 0.116514 Mo\n0.333315 0.666629 0.577451 Mo\n0.666683 0.333367 0.346982 W\n0.666644 0.333289 0.061526 Se\n0.666651 0.333301 0.522360 Se\n0.666651 0.333301 0.171605 Se\n0.666644 0.333289 0.632438 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.2282671966326415,
"density_atomic": 0.029930314863221657,
"volume": 300.6984738092145,
"volume_molar": 20.120539284402923,
"formula_full": "Te2 Mo2 W1 Se4",
"formula_reduced": "Te2Mo2WSe4",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 187
},
{
"id": "jvasp-102781",
"created_at": "2022-09-04T14:36:54.204756Z",
"updated_at": "2022-09-04T14:36:54.204764Z",
"structure_string": "Ce1 Si1 B1 Rh3\n1.0\n5.549305 0.000000 0.000000\n-2.774652 4.805840 0.000000\n-0.000000 -0.000000 3.410489\nCe Si B Rh\n1 1 1 3\ndirect\n0.333334 0.666667 -0.000000 Ce\n0.000000 0.000000 0.000000 Si\n0.666667 0.333333 -0.000000 B\n0.826273 0.652544 0.500000 Rh\n0.347457 0.173728 0.500000 Rh\n0.826273 0.173728 0.500000 Rh\n",
"nsites": 6,
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"elements": [
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"Si",
"B",
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],
"chemical_system": "B-Ce-Rh-Si",
"density": 8.904368417924479,
"density_atomic": 0.06596699397842344,
"volume": 90.95457649567126,
"volume_molar": 9.12902104038533,
"formula_full": "Ce1 Si1 B1 Rh3",
"formula_reduced": "CeSiBRh3",
"formula_anonymous": "ABCD3",
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"spacegroup": 187
},
{
"id": "jvasp-31882",
"created_at": "2022-09-04T14:36:54.215205Z",
"updated_at": "2022-09-04T14:36:54.215233Z",
"structure_string": "Fe2 N6 Cl2 O6\n1.0\n7.125111 -0.000000 -0.000000\n-3.562555 6.170527 -0.000000\n0.000000 0.000000 5.978822\nFe N Cl O\n2 6 2 6\ndirect\n0.333333 0.666667 0.788708 Fe\n0.666667 0.333333 0.288708 Fe\n0.793199 0.206801 0.183933 N\n0.586398 0.793200 0.683933 N\n0.206800 0.793200 0.683933 N\n0.413602 0.206801 0.183933 N\n0.793199 0.586398 0.183933 N\n0.206800 0.413602 0.683933 N\n0.333333 0.666667 0.164673 Cl\n0.666667 0.333333 0.664673 Cl\n0.864829 0.135171 0.056662 O\n0.135171 0.270341 0.556662 O\n0.135171 0.864829 0.556662 O\n0.270341 0.135171 0.056662 O\n0.729658 0.864829 0.556662 O\n0.864828 0.729659 0.056662 O\n",
"nsites": 16,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Fe-N-O",
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"density_atomic": 0.06086820117105078,
"volume": 262.86303344232357,
"volume_molar": 9.893738674939124,
"formula_full": "Fe2 N6 Cl2 O6",
"formula_reduced": "FeN3ClO3",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 3.7773637271875007,
"spacegroup": 186
},
{
"id": "jvasp-106848",
"created_at": "2022-09-04T14:36:47.680871Z",
"updated_at": "2022-09-04T14:36:47.680890Z",
"structure_string": "Ba2 Tb1 Nb1 O6\n1.0\n5.235551 -0.000000 3.022747\n1.745184 4.936125 3.022747\n-0.000000 -0.000000 6.045494\nTb Ba Nb O\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 Tb\n0.749999 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nb\n0.236585 0.763415 0.763414 O\n0.763414 0.236586 0.236586 O\n0.763413 0.763415 0.236587 O\n0.236586 0.236586 0.763414 O\n0.763414 0.236586 0.763414 O\n0.236585 0.763415 0.236586 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Tb",
"density": 6.616002305468635,
"density_atomic": 0.0640058489161534,
"volume": 156.2357217244292,
"volume_molar": 9.408735079647027,
"formula_full": "Ba2 Tb1 Nb1 O6",
"formula_reduced": "Ba2TbNbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.172109074,
"spacegroup": 225
},
{
"id": "jvasp-104805",
"created_at": "2022-09-04T14:36:54.050446Z",
"updated_at": "2022-09-04T14:36:54.050464Z",
"structure_string": "K2 Na1 Au1 F6\n1.0\n5.279790 -0.000000 3.048288\n1.759930 4.977833 3.048288\n-0.000000 -0.000000 6.096576\nK Na Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750001 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Au\n0.246509 0.246509 0.753492 F\n0.246509 0.753491 0.753492 F\n0.753491 0.753491 0.246510 F\n0.246509 0.753491 0.246510 F\n0.753491 0.246509 0.753492 F\n0.753491 0.246509 0.246509 F\n",
"nsites": 10,
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"elements": [
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"Au",
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],
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"density": 4.271244558061552,
"density_atomic": 0.062410410094181495,
"volume": 160.2296793901743,
"volume_molar": 9.649256832173005,
"formula_full": "K2 Na1 Au1 F6",
"formula_reduced": "K2NaAuF6",
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"spacegroup": 225
},
{
"id": "jvasp-106908",
"created_at": "2022-09-04T14:36:54.236778Z",
"updated_at": "2022-09-04T14:36:54.236797Z",
"structure_string": "K2 Hg1 Bi1 Br6\n1.0\n7.057628 -0.000000 4.074723\n2.352543 6.653996 4.074723\n-0.000000 -0.000000 8.149447\nK Hg Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.752038 0.247962 0.247962 Br\n0.247962 0.247962 0.752038 Br\n0.247962 0.752038 0.752037 Br\n0.247962 0.752038 0.247962 Br\n0.752038 0.247962 0.752037 Br\n0.752037 0.752038 0.247962 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.1965452037437565,
"density_atomic": 0.026129467635018635,
"volume": 382.709672454177,
"volume_molar": 23.047315177325487,
"formula_full": "K2 Hg1 Bi1 Br6",
"formula_reduced": "K2HgBiBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-29375",
"created_at": "2022-09-04T14:37:04.712467Z",
"updated_at": "2022-09-04T14:37:04.712492Z",
"structure_string": "Cd2 Bi2 Cl2 O4\n1.0\n4.220466 0.000000 0.000000\n0.000000 6.027930 -1.158246\n0.000000 0.072357 7.625789\nCd Bi Cl O\n2 2 2 4\ndirect\n0.750001 0.656553 0.901847 Cd\n0.250000 0.343447 0.098153 Cd\n0.250000 0.306215 0.595767 Bi\n0.750001 0.693785 0.404232 Bi\n0.250000 0.965596 0.193700 Cl\n0.750001 0.034404 0.806300 Cl\n0.250000 0.512714 0.855407 O\n0.750001 0.487287 0.144593 O\n0.750001 0.451521 0.591445 O\n0.250000 0.548480 0.408555 O\n",
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"elements": [
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],
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"density_atomic": 0.05145120318866206,
"volume": 194.3589144714818,
"volume_molar": 11.704567409080646,
"formula_full": "Cd2 Bi2 Cl2 O4",
"formula_reduced": "CdBiClO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 11
},
{
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"created_at": "2022-09-04T14:37:04.720037Z",
"updated_at": "2022-09-04T14:37:04.720057Z",
"structure_string": "Li2 Mn3 Sn1 O8\n1.0\n5.976678 0.079972 0.056549\n3.057597 5.135968 0.056549\n3.057597 1.765304 4.823388\nLi Mn Sn O\n2 3 1 8\ndirect\n0.118093 0.118093 0.118093 Li\n0.498757 0.498756 0.498757 Li\n0.016130 0.495665 0.495665 Mn\n0.495666 0.016129 0.495665 Mn\n0.495666 0.495665 0.016130 Mn\n0.878372 0.878370 0.878372 Sn\n0.261612 0.261611 0.261612 O\n0.251420 0.251418 0.711476 O\n0.251420 0.711475 0.251419 O\n0.711476 0.251418 0.251419 O\n0.297727 0.743474 0.743475 O\n0.743476 0.297725 0.743475 O\n0.743476 0.743474 0.297726 O\n0.736722 0.736720 0.736722 O\n",
"nsites": 14,
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],
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"formula_full": "Li2 Mn3 Sn1 O8",
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"spacegroup": 160
},
{
"id": "jvasp-58165",
"created_at": "2022-09-04T14:36:58.556063Z",
"updated_at": "2022-09-04T14:36:58.556088Z",
"structure_string": "Ca4 Ti2 Ir2 O12\n1.0\n0.000000 5.396992 -0.003139\n5.547233 0.000000 0.000000\n0.000000 -5.376459 -7.703725\nCa Ti Ir O\n4 2 2 12\ndirect\n0.262523 0.052029 0.250427 Ca\n0.737477 0.552029 0.249573 Ca\n0.262524 0.447970 0.750428 Ca\n0.737477 0.947970 0.749574 Ca\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.754912 0.208815 0.953909 O\n0.660659 0.701315 0.956067 O\n0.245088 0.708815 0.546092 O\n0.840127 0.976491 0.253216 O\n0.159874 0.023508 0.746785 O\n0.245088 0.791184 0.046092 O\n0.339341 0.298684 0.043934 O\n0.660659 0.798684 0.456067 O\n0.339341 0.201316 0.543934 O\n0.840127 0.523508 0.753216 O\n0.754912 0.291184 0.453909 O\n0.159873 0.476491 0.246785 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.991201763162093,
"density_atomic": 0.08668117529315249,
"volume": 230.73060479810928,
"volume_molar": 6.947460898670727,
"formula_full": "Ca4 Ti2 Ir2 O12",
"formula_reduced": "Ca2TiIrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-101116",
"created_at": "2022-09-04T14:36:59.891655Z",
"updated_at": "2022-09-04T14:36:59.891680Z",
"structure_string": "Sr2 Ta1 Mn1 O6\n1.0\n4.874027 -0.000000 2.814021\n1.624676 4.595277 2.814021\n-0.000000 -0.000000 5.628041\nSr Ta Mn O\n2 1 1 6\ndirect\n0.750001 0.750001 0.749999 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ta\n0.500001 0.500000 0.499999 Mn\n0.750218 0.750218 0.249782 O\n0.249783 0.750218 0.249782 O\n0.750218 0.249783 0.249782 O\n0.249783 0.249783 0.750217 O\n0.750218 0.249783 0.750216 O\n0.249783 0.750218 0.750216 O\n",
"nsites": 10,
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],
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"density": 6.68043816743862,
"density_atomic": 0.07933103516334966,
"volume": 126.0540717691268,
"volume_molar": 7.591153635648237,
"formula_full": "Sr2 Ta1 Mn1 O6",
"formula_reduced": "Sr2TaMnO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}