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{
"id": "jvasp-119239",
"created_at": "2022-09-04T14:38:49.137264Z",
"updated_at": "2022-09-04T14:38:49.137288Z",
"structure_string": "Sm3 Mg2 Ti1 S8\n1.0\n6.838787 -0.000031 3.948211\n2.279701 6.306787 3.948293\n-0.000008 0.000045 7.896613\nSm Mg Ti S\n3 2 1 8\ndirect\n0.500002 0.500010 0.499989 Sm\n0.499996 0.499994 -0.000000 Sm\n0.000001 0.499995 0.500007 Sm\n0.875540 0.873386 0.875538 Mg\n0.124460 0.126614 0.124462 Mg\n0.500003 0.999999 0.500003 Ti\n0.732001 0.771133 0.732007 S\n0.268005 0.228863 0.735142 S\n0.252386 0.742832 0.252385 S\n0.735143 0.228866 0.267996 S\n0.747608 0.257169 0.747605 S\n0.264857 0.771137 0.731999 S\n0.267996 0.228858 0.268005 S\n0.732006 0.771140 0.264857 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.9202946392255216,
"density_atomic": 0.041105506816819,
"volume": 340.5869695850987,
"volume_molar": 14.65044765616645,
"formula_full": "Sm3 Mg2 Ti1 S8",
"formula_reduced": "Sm3Mg2TiS8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-O-P",
"density": 3.55191456032565,
"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.424003860554188,
"spacegroup": 2
},
{
"id": "jvasp-119744",
"created_at": "2022-09-04T14:38:53.703512Z",
"updated_at": "2022-09-04T14:38:53.703531Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n4.921234 -0.028668 0.635872\n3.217800 3.723591 0.635872\n-0.028453 -0.012917 6.273904\nLi Ni O F\n4 3 6 1\ndirect\n0.424555 0.424553 0.711701 Li\n0.719087 0.719085 0.856832 Li\n0.280914 0.280913 0.143167 Li\n0.575446 0.575445 0.288298 Li\n0.142658 0.142656 0.571890 Ni\n0.000000 0.000000 0.000000 Ni\n0.857343 0.857342 0.428109 Ni\n0.195934 0.195932 0.854374 O\n0.658131 0.658130 0.561043 O\n0.941355 0.941353 0.703697 O\n0.804067 0.804067 0.145625 O\n0.341870 0.341869 0.438956 O\n0.058646 0.058646 0.296302 O\n0.500000 0.500000 -0.000000 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.578869325513142,
"density_atomic": 0.12107814121149472,
"volume": 115.62780746315991,
"volume_molar": 4.973763802238053,
"formula_full": "Li4 Ni3 O6 F1",
"formula_reduced": "Li4Ni3O6F",
"formula_anonymous": "AB3C4D6",
"energy_above_hull": 1.6639884630357145,
"spacegroup": 12
},
{
"id": "jvasp-122476",
"created_at": "2022-09-04T14:38:53.985505Z",
"updated_at": "2022-09-04T14:38:53.985527Z",
"structure_string": "Mg1 Fe4 Co1 O8\n1.0\n4.987490 0.082878 3.038089\n1.747132 4.672200 3.038089\n0.117380 0.082878 5.838773\nMg Fe Co O\n1 4 1 8\ndirect\n0.001380 0.001380 0.001380 Mg\n0.626836 0.626837 0.626836 Fe\n0.502920 -0.002217 -0.002218 Fe\n-0.002218 -0.002217 0.502920 Fe\n-0.002218 0.502920 -0.002217 Fe\n0.370644 0.370645 0.370645 Co\n0.230569 0.749906 0.749905 O\n0.749905 0.749906 0.230570 O\n0.749905 0.230570 0.749905 O\n0.752538 0.752539 0.752538 O\n0.774101 0.251399 0.251399 O\n0.251398 0.251399 0.774101 O\n0.251398 0.774102 0.251399 O\n0.242838 0.242838 0.242838 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 5.43605415787874,
"density_atomic": 0.10545316179373392,
"volume": 132.76036262795003,
"volume_molar": 5.710725650672562,
"formula_full": "Mg1 Fe4 Co1 O8",
"formula_reduced": "MgFe4CoO8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 3.023545710714286,
"spacegroup": 160
},
{
"id": "jvasp-121317",
"created_at": "2022-09-04T14:38:53.861263Z",
"updated_at": "2022-09-04T14:38:53.861281Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n4.945751 -0.292182 -3.054218\n-1.631687 4.645050 -3.104058\n0.175405 0.292182 5.810158\nMn Ni O\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.499999 0.500000 0.499999 Mn\n-0.000001 0.500000 0.499999 Mn\n0.874993 0.124994 0.750000 Ni\n0.125005 0.875006 0.249999 Ni\n0.716800 0.738758 0.978042 O\n0.738750 0.260716 0.021965 O\n0.739285 0.261242 0.478043 O\n0.738749 0.716784 0.478034 O\n0.260714 0.738758 0.521956 O\n0.261249 0.283215 0.521965 O\n0.283199 0.261242 0.021957 O\n0.261248 0.739284 0.978033 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 5.544776986538232,
"density_atomic": 0.10050432868681831,
"volume": 139.29748283405206,
"volume_molar": 5.991921779573895,
"formula_full": "Mn4 Ni2 O8",
"formula_reduced": "Mn2NiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.89880441182266,
"spacegroup": 227
},
{
"id": "jvasp-119316",
"created_at": "2022-09-04T14:38:30.342863Z",
"updated_at": "2022-09-04T14:38:30.342900Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n5.073329 0.031575 3.295366\n1.461346 4.846530 2.687996\n0.007138 0.031575 6.049632\nMn Cu O\n4 2 8\ndirect\n0.021527 0.978474 0.021526 Mn\n0.228474 0.271527 0.228474 Mn\n0.125001 0.625001 0.625000 Mn\n0.625000 0.625001 0.125000 Mn\n0.625000 0.125001 0.625000 Cu\n0.625001 0.625001 0.625000 Cu\n0.364542 0.406855 0.364541 O\n0.358094 0.407930 0.826048 O\n0.364542 0.864065 0.364541 O\n0.423952 0.842073 0.891906 O\n0.826049 0.407930 0.358094 O\n0.891907 0.842073 0.423951 O\n0.885459 0.385938 0.885458 O\n0.885460 0.843148 0.885458 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.324841376991479,
"density_atomic": 0.0945450691793827,
"volume": 148.07752663904083,
"volume_molar": 6.3695979200925255,
"formula_full": "Mn4 Cu2 O8",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.675779847536945,
"spacegroup": 74
},
{
"id": "jvasp-47261",
"created_at": "2022-09-04T14:38:09.460626Z",
"updated_at": "2022-09-04T14:38:09.460650Z",
"structure_string": "Li4 Si2 Ni1 O7\n1.0\n4.433264 -0.002966 0.012460\n-2.180897 4.779417 -0.024209\n-0.133505 -1.133168 6.646994\nLi Si Ni O\n4 2 1 7\ndirect\n0.134366 0.298071 0.435774 Li\n0.705329 0.430968 0.144033 Li\n0.283853 0.583103 0.852770 Li\n0.839953 0.705529 0.566383 Li\n0.587631 0.152139 0.709148 Si\n0.430473 0.850049 0.286949 Si\n0.009790 0.023239 0.005197 Ni\n0.766281 0.106893 0.226569 O\n0.405146 0.268734 0.887418 O\n0.915583 0.408672 0.652364 O\n0.501312 0.589407 0.343188 O\n0.129481 0.737577 0.104745 O\n0.670069 0.895264 0.774603 O\n0.311160 0.999370 0.498038 O\n",
"nsites": 14,
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"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.0047843540795385,
"density_atomic": 0.09949300999650615,
"volume": 140.7134028862091,
"volume_molar": 6.052827992852439,
"formula_full": "Li4 Si2 Ni1 O7",
"formula_reduced": "Li4Si2NiO7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.20927815,
"spacegroup": 1
},
{
"id": "jvasp-59887",
"created_at": "2022-09-04T14:38:18.297154Z",
"updated_at": "2022-09-04T14:38:18.297175Z",
"structure_string": "Li2 Cr4 S8\n1.0\n6.243404 0.024173 -3.271543\n-1.711497 5.989877 -3.297852\n-0.289154 -0.403694 7.031655\nLi Cr S\n2 4 8\ndirect\n-0.000000 0.500001 0.000001 Li\n0.000001 0.000000 0.500001 Li\n0.377511 0.627511 0.750001 Cr\n0.622489 0.372490 0.250000 Cr\n0.500001 0.000000 0.500001 Cr\n0.000000 0.000000 0.000000 Cr\n0.750649 0.764901 0.514309 S\n0.750594 0.236344 0.985696 S\n0.245531 0.240424 0.005037 S\n0.249351 0.235100 0.485694 S\n0.264612 0.759505 0.505037 S\n0.249406 0.763658 0.014308 S\n0.735386 0.240495 0.494964 S\n0.754468 0.759577 0.994965 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 3.2155942338761427,
"density_atomic": 0.0566710624595389,
"volume": 247.0396599674745,
"volume_molar": 10.626482897333348,
"formula_full": "Li2 Cr4 S8",
"formula_reduced": "Li(CrS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.801997828571429,
"spacegroup": 74
},
{
"id": "jvasp-9922",
"created_at": "2022-09-04T14:38:09.737692Z",
"updated_at": "2022-09-04T14:38:09.737718Z",
"structure_string": "Zn2 Co4 O8\n1.0\n5.756795 0.000945 -0.001018\n-0.001057 5.756938 -0.000816\n-2.877311 -2.878360 4.071652\nZn Co O\n2 4 8\ndirect\n0.874990 0.125010 0.750001 Zn\n0.125009 0.874990 0.249997 Zn\n0.500000 0.500000 0.499999 Co\n-0.000001 0.500000 0.499999 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000001 Co\n0.706408 0.735470 0.970938 O\n0.264516 0.293582 0.529059 O\n0.264542 0.735474 0.529062 O\n0.735471 0.264538 0.029060 O\n0.735457 0.264526 0.470936 O\n0.735484 0.706418 0.470939 O\n0.264529 0.735463 0.970938 O\n0.293591 0.264530 0.029060 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 6.087102194129928,
"density_atomic": 0.10377263757095467,
"volume": 134.91032248676808,
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"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1884237428571427,
"spacegroup": 227
},
{
"id": "jvasp-51717",
"created_at": "2022-09-04T14:38:16.098007Z",
"updated_at": "2022-09-04T14:38:16.098029Z",
"structure_string": "Mg4 H8 Ru2\n1.0\n3.485615 4.187037 -0.000000\n-3.485615 4.187037 -0.000000\n0.000000 0.000000 4.813401\nMg H Ru\n4 8 2\ndirect\n0.069791 0.647653 0.250000 Mg\n0.352348 0.930210 0.750000 Mg\n0.930210 0.352348 0.750000 Mg\n0.647653 0.069791 0.250000 Mg\n0.354030 0.867471 0.250000 H\n0.132530 0.645971 0.750000 H\n0.645971 0.132530 0.750000 H\n0.867471 0.354030 0.250000 H\n0.279557 0.279557 0.014064 H\n0.720444 0.720444 0.985936 H\n0.279557 0.279557 0.485936 H\n0.720444 0.720444 0.514064 H\n0.131424 0.131424 0.250000 Ru\n0.868577 0.868577 0.750000 Ru\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09964597974205916,
"volume": 140.49738921971579,
"volume_molar": 6.043536102097392,
"formula_full": "Mg4 H8 Ru2",
"formula_reduced": "Mg2H4Ru",
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"energy_above_hull": 2.0835212285714286,
"spacegroup": 63
},
{
"id": "jvasp-20974",
"created_at": "2022-09-04T14:38:30.637010Z",
"updated_at": "2022-09-04T14:38:30.637040Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.134219 -0.000000 3.541592\n2.044740 5.783396 3.541592\n0.000000 0.000000 7.083186\nZn Cr S\n2 4 8\ndirect\n0.875000 0.875001 0.875000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.739771 0.280685 0.739771 S\n0.739771 0.739772 0.739771 S\n0.260229 0.260229 0.719315 S\n0.260229 0.719315 0.260228 S\n0.260229 0.260229 0.260229 S\n0.739771 0.739772 0.280685 S\n0.280685 0.739772 0.739771 S\n0.719315 0.260229 0.260228 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-S-Zn",
"density": 3.933964785178544,
"density_atomic": 0.05571308179430437,
"volume": 251.28748130804783,
"volume_molar": 10.809204169020951,
"formula_full": "Zn2 Cr4 S8",
"formula_reduced": "Zn(CrS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4206778857142863,
"spacegroup": 227
},
{
"id": "jvasp-42994",
"created_at": "2022-09-04T14:38:09.749510Z",
"updated_at": "2022-09-04T14:38:09.749540Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.773213 0.000000 0.000000\n2.886607 5.076439 -0.027905\n2.886607 1.665837 4.795414\nLi V Cr O\n2 2 2 8\ndirect\n0.125101 0.124899 0.124898 Li\n0.874899 0.875103 0.875100 Li\n0.000001 0.500001 0.499999 V\n0.500000 0.500001 0.499999 V\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.257322 0.264534 0.264533 O\n0.259304 0.264291 0.717103 O\n0.259304 0.717104 0.264289 O\n0.713612 0.264534 0.264533 O\n0.286389 0.735467 0.735465 O\n0.740697 0.735711 0.282895 O\n0.740697 0.282897 0.735709 O\n0.742679 0.735467 0.735465 O\n",
"nsites": 14,
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"elements": [
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"V",
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"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.100981979301887,
"density_atomic": 0.09942524347483904,
"volume": 140.80931070128983,
"volume_molar": 6.056953495441012,
"formula_full": "Li2 V2 Cr2 O8",
"formula_reduced": "LiVCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.837129371428573,
"spacegroup": 74
}
]
}