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{
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"results": [
{
"id": "jvasp-12695",
"created_at": "2022-09-04T14:38:14.640118Z",
"updated_at": "2022-09-04T14:38:14.640147Z",
"structure_string": "Mn4 O8\n1.0\n4.955356 0.007307 2.855939\n1.643200 4.670140 2.863535\n0.004585 -0.006455 5.719473\nMn O\n4 8\ndirect\n0.500002 0.500000 0.499998 Mn\n0.000001 0.500000 0.499998 Mn\n0.500000 0.500001 -0.000001 Mn\n0.500000 -0.000000 0.500000 Mn\n0.291448 0.736179 0.736200 O\n0.736173 0.736202 0.736177 O\n0.736181 0.291448 0.736170 O\n0.736202 0.736171 0.291447 O\n0.263828 0.263800 0.263820 O\n0.708554 0.263819 0.263798 O\n0.263799 0.263827 0.708552 O\n0.263820 0.708552 0.263829 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.364924803752527,
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"volume": 132.2927967284484,
"volume_molar": 6.639048695273198,
"formula_full": "Mn4 O8",
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"spacegroup": 227
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{
"id": "jvasp-43602",
"created_at": "2022-09-04T14:36:40.278285Z",
"updated_at": "2022-09-04T14:36:40.278313Z",
"structure_string": "Li2 Fe2 F8\n1.0\n0.000000 4.850044 -0.553500\n4.842843 0.000000 0.000000\n0.000000 -0.693813 -5.553080\nLi Fe F\n2 2 8\ndirect\n0.500000 0.253371 0.250000 Li\n0.500000 0.746628 0.750000 Li\n0.000000 0.752721 0.250000 Fe\n0.000000 0.247278 0.750000 Fe\n0.241426 -0.000092 0.103965 F\n0.241425 0.502179 0.395701 F\n0.241426 0.000092 0.603965 F\n0.241426 0.497820 0.895701 F\n0.758574 0.502179 0.104299 F\n0.758574 -0.000092 0.396035 F\n0.758574 0.497820 0.604299 F\n0.758574 0.000092 0.896035 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.483982918520966,
"density_atomic": 0.09070944265389735,
"volume": 132.29052730250038,
"volume_molar": 6.638934805252337,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.2374127716666665,
"spacegroup": 50
},
{
"id": "jvasp-54509",
"created_at": "2022-09-04T14:37:54.527294Z",
"updated_at": "2022-09-04T14:37:54.527312Z",
"structure_string": "Mn8 B8\n1.0\n6.675964 -0.000000 -0.000000\n0.000000 6.675964 -0.000000\n-0.000000 0.000000 3.957619\nMn B\n8 8\ndirect\n0.131326 0.368673 0.131248 Mn\n0.368673 0.131326 0.368752 Mn\n0.131326 0.631326 0.631249 Mn\n0.631326 0.131326 0.868752 Mn\n0.868673 0.631326 0.131248 Mn\n0.368673 0.868673 0.868752 Mn\n0.868673 0.368673 0.631249 Mn\n0.631326 0.868673 0.368752 Mn\n0.322985 0.822985 0.371991 B\n0.822985 0.322985 0.128009 B\n0.177015 0.677014 0.128009 B\n0.822985 0.677014 0.628009 B\n0.677014 0.822985 0.871992 B\n0.322985 0.177015 0.871992 B\n0.177015 0.322985 0.628009 B\n0.677014 0.177015 0.371991 B\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mn",
"B"
],
"chemical_system": "B-Mn",
"density": 4.951839719351563,
"density_atomic": 0.0907105976100471,
"volume": 176.3851239166331,
"volume_molar": 6.638850276225043,
"formula_full": "Mn8 B8",
"formula_reduced": "MnB",
"formula_anonymous": "AB",
"energy_above_hull": 2.903584912356322,
"spacegroup": 138
},
{
"id": "jvasp-10945",
"created_at": "2022-09-04T14:37:07.838601Z",
"updated_at": "2022-09-04T14:37:07.838635Z",
"structure_string": "Mn4 O8\n1.0\n4.955307 0.007297 2.855919\n1.643188 4.670079 2.863492\n0.004599 -0.006474 5.719409\nMn O\n4 8\ndirect\n0.500001 0.500001 0.499998 Mn\n0.000000 0.500002 0.499999 Mn\n0.500000 0.500001 -0.000000 Mn\n0.499999 0.000001 0.500001 Mn\n0.291443 0.736172 0.736197 O\n0.736188 0.736200 0.736169 O\n0.736171 0.291446 0.736187 O\n0.736198 0.736189 0.291444 O\n0.263811 0.263804 0.263829 O\n0.708557 0.263829 0.263802 O\n0.263802 0.263812 0.708556 O\n0.263828 0.708557 0.263812 O\n",
"nsites": 12,
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"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.365070981761079,
"density_atomic": 0.09071092431054124,
"volume": 132.288366491769,
"volume_molar": 6.638826366032504,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.103414747126437,
"spacegroup": 227
},
{
"id": "jvasp-112082",
"created_at": "2022-09-04T14:38:42.521184Z",
"updated_at": "2022-09-04T14:38:42.521209Z",
"structure_string": "Al1 H6 C5 Cl1 O4\n1.0\n4.677305 -0.025715 1.238956\n0.260252 5.906839 0.338095\n-0.034912 -0.213391 6.762421\nAl H C Cl O\n1 6 5 1 4\ndirect\n0.074651 0.687940 0.440232 Al\n0.517413 0.267184 0.574967 H\n0.802016 0.101539 0.634754 H\n0.423508 0.893664 0.908390 H\n0.157274 0.076371 0.844546 H\n0.512761 0.399437 0.898937 H\n0.619861 0.194485 0.056191 H\n0.576338 0.101072 0.632849 C\n0.382232 0.064052 0.850288 C\n0.534609 0.928245 0.488041 C\n0.194312 0.324403 0.159880 C\n0.441672 0.246623 0.988212 C\n0.015944 0.555692 0.743212 Cl\n0.728632 0.778429 0.409177 O\n0.252055 0.515001 0.241203 O\n0.967859 0.229558 0.220320 O\n0.288799 0.926134 0.448217 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.706002299485381,
"density_atomic": 0.09071385636025608,
"volume": 187.40246178585025,
"volume_molar": 6.6386117861465355,
"formula_full": "Al1 H6 C5 Cl1 O4",
"formula_reduced": "AlH6C5ClO4",
"formula_anonymous": "ABC4D5E6",
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"spacegroup": 1
},
{
"id": "jvasp-14778",
"created_at": "2022-09-04T14:38:11.800825Z",
"updated_at": "2022-09-04T14:38:11.800847Z",
"structure_string": "Fe8 N1\n1.0\n4.687568 -0.005208 -1.911137\n-2.567943 4.182589 -1.239910\n-0.003198 0.005208 5.062186\nFe N\n8 1\ndirect\n0.500000 0.250000 0.750000 Fe\n0.000000 0.294373 0.294373 Fe\n0.000000 0.705628 0.705628 Fe\n0.487087 0.243543 0.243543 Fe\n0.000000 0.243543 0.756458 Fe\n0.000000 0.756457 0.243543 Fe\n0.512914 0.756457 0.756458 Fe\n0.500001 0.750000 0.250000 Fe\n0.000000 0.000000 0.000000 N\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Fe",
"N"
],
"chemical_system": "Fe-N",
"density": 7.711932867209822,
"density_atomic": 0.09071426113617082,
"volume": 99.2126253058506,
"volume_molar": 6.638582164010782,
"formula_full": "Fe8 N1",
"formula_reduced": "Fe8N",
"formula_anonymous": "AB8",
"energy_above_hull": 4.284763027777777,
"spacegroup": 139
},
{
"id": "jvasp-42321",
"created_at": "2022-09-04T14:35:42.408825Z",
"updated_at": "2022-09-04T14:35:42.408839Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.563815 0.000000 0.000000\n-0.000000 5.806088 0.000000\n0.000000 0.000000 9.984321\nLi Mn F\n4 4 16\ndirect\n0.500001 0.000000 0.000000 Li\n0.500001 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.975613 0.750000 0.239685 Mn\n0.475612 0.250000 0.260314 Mn\n0.524389 0.750000 0.739685 Mn\n0.024389 0.250000 0.760314 Mn\n0.761815 0.498915 0.827691 F\n0.319938 0.750000 0.901407 F\n0.819938 0.250000 0.598593 F\n0.261814 0.501085 0.672309 F\n0.261814 0.998915 0.672309 F\n0.751709 0.750000 0.587329 F\n0.248292 0.250000 0.412671 F\n0.680064 0.250000 0.098593 F\n0.738187 0.498915 0.327691 F\n0.180063 0.750000 0.401407 F\n0.761815 0.001085 0.827691 F\n0.238186 0.501085 0.172309 F\n0.238186 0.998915 0.172309 F\n0.748293 0.750000 0.087329 F\n0.738187 0.001085 0.327691 F\n0.251708 0.250000 0.912671 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.461441974655023,
"density_atomic": 0.09071540859705651,
"volume": 264.56365430270176,
"volume_molar": 6.638498192461873,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
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"spacegroup": 62
},
{
"id": "jvasp-12409",
"created_at": "2022-09-04T14:37:17.653585Z",
"updated_at": "2022-09-04T14:37:17.653605Z",
"structure_string": "Li8 Pb2 O8\n1.0\n5.518846 -0.061733 -0.000000\n-0.776468 5.464300 0.000000\n-0.000000 -0.000000 6.590191\nLi Pb O\n8 2 8\ndirect\n0.153571 0.846429 0.500000 Li\n0.846430 0.153571 0.000000 Li\n0.889899 0.597243 0.250000 Li\n0.110101 0.402757 0.750000 Li\n0.597243 0.889899 0.250000 Li\n0.402757 0.110101 0.750000 Li\n0.153571 0.846429 0.000000 Li\n0.846430 0.153571 0.500000 Li\n0.357464 0.357464 0.250000 Pb\n0.642536 0.642536 0.750000 Pb\n0.286729 0.740305 0.750000 O\n0.793191 0.793191 0.023803 O\n0.206809 0.206809 0.523803 O\n0.793191 0.793191 0.476197 O\n0.206809 0.206809 0.976196 O\n0.259695 0.713271 0.250000 O\n0.740306 0.286730 0.750000 O\n0.713271 0.259695 0.250000 O\n",
"nsites": 18,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Pb",
"density": 5.003853044286851,
"density_atomic": 0.0907157195001539,
"volume": 198.4220606878333,
"volume_molar": 6.6384754408410815,
"formula_full": "Li8 Pb2 O8",
"formula_reduced": "Li4PbO4",
"formula_anonymous": "AB4C4",
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},
{
"id": "jvasp-101036",
"created_at": "2022-09-04T14:36:48.137912Z",
"updated_at": "2022-09-04T14:36:48.137925Z",
"structure_string": "Yb1 Zn1 O3\n1.0\n3.805613 -0.000000 0.000000\n0.000000 3.805613 0.000000\n-0.000000 -0.000000 3.805613\nYb Zn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"density": 8.630179186582243,
"density_atomic": 0.09071855801624353,
"volume": 55.11551450260849,
"volume_molar": 6.638267727890595,
"formula_full": "Yb1 Zn1 O3",
"formula_reduced": "YbZnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.6825123199999998,
"spacegroup": 221
},
{
"id": "jvasp-119397",
"created_at": "2022-09-04T14:38:51.121881Z",
"updated_at": "2022-09-04T14:38:51.121916Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.149711 0.001980 0.089847\n2.450512 4.529182 -0.090201\n0.084727 -0.141665 10.405046\nLi Mn B O\n2 4 4 12\ndirect\n0.513683 0.545527 0.255792 Li\n0.454439 0.486345 0.755814 Li\n0.951774 0.714963 0.625534 Mn\n0.015749 0.317169 0.386456 Mn\n0.285048 0.048222 0.125531 Mn\n0.682829 0.984259 0.886460 Mn\n0.004435 0.361461 0.877227 B\n0.638535 0.995560 0.377221 B\n0.329060 0.036502 0.634659 B\n0.963506 0.670943 0.134658 B\n0.299942 0.791307 0.641093 O\n0.208709 0.700041 0.141080 O\n0.941355 0.438661 0.196091 O\n0.561338 0.058656 0.696093 O\n0.406293 0.973301 0.315801 O\n0.138127 0.281514 0.567311 O\n0.829282 0.750738 0.444725 O\n0.249260 0.170692 0.944724 O\n0.718484 0.861896 0.067321 O\n0.667773 0.240660 0.370575 O\n0.026698 0.593699 0.815808 O\n0.759323 0.332245 0.870590 O\n",
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"elements": [
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],
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"volume": 242.505093774226,
"volume_molar": 6.638180953297222,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 15
},
{
"id": "jvasp-43799",
"created_at": "2022-09-04T14:36:11.718642Z",
"updated_at": "2022-09-04T14:36:11.718661Z",
"structure_string": "Li4 V4 F12\n1.0\n6.041004 -0.000000 0.000000\n-0.000000 6.041004 -0.000000\n-0.000000 0.000000 6.041004\nLi V F\n4 4 12\ndirect\n0.877007 0.877007 0.877007 Li\n0.122993 0.377007 0.622992 Li\n0.622992 0.122993 0.377007 Li\n0.377007 0.622992 0.122993 Li\n0.163266 0.163266 0.163266 V\n0.336734 0.836734 0.663266 V\n0.663266 0.336734 0.836734 V\n0.836734 0.663266 0.336734 V\n0.870379 0.991407 0.225800 F\n0.629620 0.008592 0.725800 F\n0.774199 0.370380 0.508592 F\n0.508592 0.774199 0.370380 F\n0.491407 0.274200 0.129620 F\n0.274200 0.129620 0.491407 F\n0.370380 0.508592 0.774199 F\n0.129620 0.491407 0.274200 F\n0.725800 0.629620 0.008592 F\n0.008592 0.725800 0.629620 F\n0.225800 0.870379 0.991407 F\n0.991407 0.225800 0.870379 F\n",
"nsites": 20,
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"elements": [
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"V",
"F"
],
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"density": 3.4611266157832055,
"density_atomic": 0.09071991315028766,
"volume": 220.45876484546199,
"volume_molar": 6.6381685683755585,
"formula_full": "Li4 V4 F12",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4222370095,
"spacegroup": 198
},
{
"id": "jvasp-42301",
"created_at": "2022-09-04T14:35:55.204034Z",
"updated_at": "2022-09-04T14:35:55.204059Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.777418 0.000000 0.000000\n0.000000 5.616467 0.000000\n0.000000 0.000000 8.215352\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.497629 0.000000 0.568878 Li\n-0.002371 0.500000 0.431122 Li\n0.626747 0.000000 0.979785 Mn\n0.126746 0.500000 0.020214 Mn\n0.188929 0.000000 0.227055 P\n0.688930 0.500000 0.772945 P\n0.665893 0.640292 0.214911 H\n0.165893 0.859708 0.785089 H\n0.165893 0.140292 0.785089 H\n0.665893 0.359708 0.214911 H\n0.833711 0.720935 0.857254 O\n0.238025 0.000000 0.410473 O\n0.875294 0.000000 0.187524 O\n0.292795 0.000000 0.774581 O\n0.333711 0.220935 0.142746 O\n0.833711 0.279066 0.857254 O\n0.792795 0.500000 0.225418 O\n0.738025 0.500000 0.589527 O\n0.375294 0.500000 0.812476 O\n0.333711 0.779066 0.142746 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.6345173458508264,
"density_atomic": 0.09072925951938206,
"volume": 220.43605454233312,
"volume_molar": 6.637484745164837,
"formula_full": "Li2 Mn2 P2 H4 O10",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 2.830656024137931,
"spacegroup": 31
}
]
}