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"results": [
{
"id": "jvasp-44421",
"created_at": "2022-09-04T14:38:17.089972Z",
"updated_at": "2022-09-04T14:38:17.089997Z",
"structure_string": "Li2 Fe1 Si3 O8\n1.0\n5.061715 0.059029 -0.100887\n1.790591 5.890627 0.023285\n1.638704 1.074214 5.787475\nLi Fe Si O\n2 1 3 8\ndirect\n0.248312 0.645917 0.147467 Li\n0.777112 0.327868 0.862999 Li\n0.658556 0.301662 0.361755 Fe\n0.297578 0.120327 0.179373 Si\n0.331231 0.746430 0.609761 Si\n0.728469 0.880263 0.811393 Si\n0.983616 0.186776 0.123369 O\n0.063168 0.752083 0.840368 O\n0.438421 0.337736 0.107763 O\n0.340146 0.561985 0.462451 O\n0.712412 0.139198 0.668382 O\n0.286515 0.010294 0.457604 O\n0.506269 0.892892 0.059450 O\n0.628181 0.695171 0.709261 O\n",
"nsites": 14,
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"formula_full": "Li2 Fe1 Si3 O8",
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{
"id": "jvasp-38248",
"created_at": "2022-09-04T14:37:41.506690Z",
"updated_at": "2022-09-04T14:37:41.506711Z",
"structure_string": "Rb3 Ga1\n1.0\n-3.278174 3.278174 4.643983\n3.278174 -3.278174 4.643983\n3.278174 3.278174 -4.643983\nRb Ga\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ga\n",
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},
{
"id": "jvasp-56714",
"created_at": "2022-09-04T14:37:54.054108Z",
"updated_at": "2022-09-04T14:37:54.054137Z",
"structure_string": "K1 Ni1 P3 O9\n1.0\n5.993689 0.001396 -1.843036\n-2.495301 5.449566 -1.843036\n0.000895 0.001396 6.270653\nK Ni P O\n1 1 3 9\ndirect\n0.495091 0.495091 0.495090 K\n0.003081 0.003081 0.003081 Ni\n0.027689 0.898782 0.479139 P\n0.898782 0.479140 0.027688 P\n0.479141 0.027689 0.898781 P\n0.368663 0.102064 0.073975 O\n0.073976 0.368663 0.102063 O\n0.269552 0.864066 0.623425 O\n0.895546 0.945237 0.639499 O\n0.945237 0.639501 0.895544 O\n0.864066 0.623427 0.269551 O\n0.639501 0.895546 0.945235 O\n0.102064 0.073976 0.368663 O\n0.623427 0.269552 0.864065 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "K-Ni-O-P",
"density": 2.7129019228984044,
"density_atomic": 0.06833567302170629,
"volume": 204.87103413107542,
"volume_molar": 8.812587179886432,
"formula_full": "K1 Ni1 P3 O9",
"formula_reduced": "KNi(PO3)3",
"formula_anonymous": "ABC3D9",
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"spacegroup": 146
},
{
"id": "jvasp-46065",
"created_at": "2022-09-04T14:38:10.636276Z",
"updated_at": "2022-09-04T14:38:10.636292Z",
"structure_string": "K8 Mg8 O12\n1.0\n6.443983 -0.000000 -0.000000\n-0.000000 6.443983 -0.000000\n-0.000000 0.000000 10.306069\nK Mg O\n8 8 12\ndirect\n0.932411 0.735835 0.360195 K\n0.264165 0.067589 0.139805 K\n0.235835 0.567589 0.610195 K\n0.567589 0.235835 0.389805 K\n0.432411 0.764165 0.889805 K\n0.764165 0.432411 0.110195 K\n0.735835 0.932411 0.639805 K\n0.067589 0.264165 0.860195 K\n0.072138 0.222335 0.382513 Mg\n0.777664 0.927862 0.117487 Mg\n0.427862 0.722335 0.367487 Mg\n0.722335 0.427862 0.632513 Mg\n0.277665 0.572138 0.132513 Mg\n0.222335 0.072138 0.617487 Mg\n0.927862 0.777664 0.882513 Mg\n0.572138 0.277665 0.867487 Mg\n0.618670 0.618670 0.500000 O\n0.970405 0.263170 0.565587 O\n0.381329 0.381329 0.000000 O\n0.236830 0.470405 0.315587 O\n0.263170 0.970405 0.434414 O\n0.118671 0.881329 0.750000 O\n0.529595 0.763170 0.184414 O\n0.470405 0.236830 0.684414 O\n0.881329 0.118671 0.250000 O\n0.736830 0.029595 0.934414 O\n0.763170 0.529595 0.815587 O\n0.029595 0.736830 0.065587 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.713067661436921,
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"volume": 427.95865883486886,
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"formula_full": "K8 Mg8 O12",
"formula_reduced": "K2Mg2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 96
},
{
"id": "jvasp-98491",
"created_at": "2022-09-04T14:36:20.774214Z",
"updated_at": "2022-09-04T14:36:20.774229Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.923251 -0.019140 -0.693271\n-1.082173 8.753604 -1.580833\n-0.008309 0.058880 9.460873\nSn P Cl\n2 2 18\ndirect\n0.381455 0.361956 0.316148 Sn\n0.618545 0.638044 0.683852 Sn\n0.047832 0.186409 0.777030 P\n0.952168 0.813591 0.222970 P\n0.625237 0.411451 0.792549 Cl\n0.158946 0.904945 0.125007 Cl\n0.841054 0.095055 0.874993 Cl\n0.741570 0.944193 0.232288 Cl\n0.258430 0.055807 0.767712 Cl\n0.059497 0.800784 0.419741 Cl\n0.940503 0.199215 0.580259 Cl\n0.150911 0.389334 0.886646 Cl\n0.849089 0.610666 0.113354 Cl\n0.724186 0.483006 0.446780 Cl\n0.483763 0.774621 0.889111 Cl\n0.516237 0.225378 0.110889 Cl\n0.960836 0.718141 0.763642 Cl\n0.039164 0.281858 0.236358 Cl\n0.583522 0.847398 0.555124 Cl\n0.416478 0.152602 0.444876 Cl\n0.374763 0.588549 0.207451 Cl\n0.275814 0.516994 0.553220 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"P",
"Cl"
],
"chemical_system": "Cl-P-Sn",
"density": 2.713110808034437,
"density_atomic": 0.038340684982540715,
"volume": 573.8029983037129,
"volume_molar": 15.706920110431822,
"formula_full": "Sn2 P2 Cl18",
"formula_reduced": "SnPCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 2
},
{
"id": "jvasp-35975",
"created_at": "2022-09-04T14:37:18.317017Z",
"updated_at": "2022-09-04T14:37:18.317027Z",
"structure_string": "Li1 Sc1 S2\n1.0\n-1.841495 -3.189565 -0.000000\n-3.682992 -0.000000 -0.000000\n-1.841495 -1.063188 -6.044945\nLi Sc S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500001 0.500000 Sc\n0.752589 0.752592 0.742230 S\n0.247410 0.247410 0.257771 S\n",
"nsites": 4,
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"elements": [
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"Sc",
"S"
],
"chemical_system": "Li-S-Sc",
"density": 2.7132089750073733,
"density_atomic": 0.05632943627573661,
"volume": 71.01082958508078,
"volume_molar": 10.69093028114322,
"formula_full": "Li1 Sc1 S2",
"formula_reduced": "LiScS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2844013125,
"spacegroup": 166
},
{
"id": "jvasp-94117",
"created_at": "2022-09-04T14:35:43.817682Z",
"updated_at": "2022-09-04T14:35:43.817710Z",
"structure_string": "Mg6 Ti1 Co1\n1.0\n6.262008 -0.147022 0.000000\n-3.258329 5.349548 0.000000\n0.000000 0.000000 4.682255\nMg Ti Co\n6 1 1\ndirect\n0.176400 0.844664 0.250000 Mg\n0.655337 0.323601 0.250000 Mg\n0.671837 0.828164 0.250000 Mg\n0.318391 0.662128 0.750001 Mg\n0.837873 0.181610 0.750001 Mg\n0.832821 0.667179 0.750001 Mg\n0.305936 0.194064 0.750001 Ti\n0.201406 0.298594 0.250000 Co\n",
"nsites": 8,
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"elements": [
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"Ti",
"Co"
],
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"density": 2.7133385296610952,
"density_atomic": 0.051743954235707566,
"volume": 154.60743420492872,
"volume_molar": 11.638346641556494,
"formula_full": "Mg6 Ti1 Co1",
"formula_reduced": "Mg6TiCo",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-8263",
"created_at": "2022-09-04T14:36:51.393076Z",
"updated_at": "2022-09-04T14:36:51.393087Z",
"structure_string": "Mg1 V2 O6\n1.0\n4.852190 0.000000 -2.507283\n0.000904 5.168367 0.001750\n-0.214803 0.002210 5.533018\nMg V O\n1 2 6\ndirect\n0.437760 0.513062 0.875519 Mg\n0.936874 0.013140 0.873748 V\n0.061122 0.512937 0.122247 V\n0.219944 0.269899 0.992685 O\n0.772645 0.756125 0.992512 O\n0.772742 0.269899 0.992685 O\n0.219867 0.756125 0.992512 O\n0.770094 0.013525 0.540187 O\n0.233572 0.512822 0.467145 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.713377931537966,
"density_atomic": 0.06618965804980698,
"volume": 135.97290370087123,
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"formula_full": "Mg1 V2 O6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 38
},
{
"id": "jvasp-42689",
"created_at": "2022-09-04T14:37:07.777126Z",
"updated_at": "2022-09-04T14:37:07.777142Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.685520 0.000000 0.000000\n0.000000 5.744080 0.000000\n0.000000 0.000000 7.951426\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.089075 0.000000 0.448810 Li\n0.589075 0.500000 0.551190 Li\n0.027704 0.000000 0.977739 Mn\n0.527704 0.500000 0.022261 Mn\n0.593733 0.000000 0.236300 P\n0.093732 0.500000 0.763701 P\n0.066594 0.636419 0.212917 H\n0.566594 0.863581 0.787083 H\n0.566594 0.136419 0.787083 H\n0.066594 0.363581 0.212917 H\n0.222388 0.714935 0.860803 O\n0.264081 0.000000 0.222744 O\n0.687985 0.000000 0.420461 O\n0.695059 0.000000 0.785144 O\n0.722388 0.214935 0.139197 O\n0.222388 0.285065 0.860803 O\n0.195059 0.500000 0.214857 O\n0.187985 0.500000 0.579540 O\n0.764081 0.500000 0.777256 O\n0.722388 0.785065 0.139197 O\n",
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],
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"density_atomic": 0.0934558944229811,
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"formula_full": "Li2 Mn2 P2 H4 O10",
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},
{
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"created_at": "2022-09-04T14:38:04.829194Z",
"updated_at": "2022-09-04T14:38:04.829205Z",
"structure_string": "K6 S2 O8 F2\n1.0\n6.304529 0.000000 -3.517155\n-1.962142 5.991417 -3.517155\n0.034505 0.047607 7.470887\nK S O F\n6 2 8 2\ndirect\n0.188508 0.688508 0.000001 K\n0.250000 0.250000 0.500001 K\n0.688508 0.811492 0.000001 K\n0.811492 0.311492 0.000001 K\n0.311492 0.188508 0.000000 K\n0.750000 0.750001 0.500002 K\n0.750000 0.250000 0.500001 S\n0.250000 0.750001 0.500001 S\n0.711196 0.448065 0.659261 O\n0.948064 0.211196 0.659261 O\n0.551936 0.051936 0.340740 O\n0.051936 0.788804 0.340741 O\n0.288804 0.551936 0.340741 O\n0.788804 0.288804 0.340741 O\n0.448064 0.948065 0.659262 O\n0.211196 0.711197 0.659261 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000001 F\n",
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"elements": [
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"formula_full": "K6 S2 O8 F2",
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"spacegroup": 140
},
{
"id": "jvasp-24425",
"created_at": "2022-09-04T14:38:31.833177Z",
"updated_at": "2022-09-04T14:38:31.833208Z",
"structure_string": "Rb4 Li2 V2 S8\n1.0\n5.610293 -0.000000 1.407999\n2.805147 6.529223 0.703999\n-0.010275 0.000000 11.922291\nRb Li V S\n4 2 2 8\ndirect\n0.446488 0.750000 0.107025 Rb\n0.196487 0.250000 0.607025 Rb\n0.553511 0.250000 0.892975 Rb\n0.803512 0.750000 0.392975 Rb\n0.125000 0.750000 0.750000 Li\n0.874999 0.250000 0.250000 Li\n0.625000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 V\n0.197961 0.059288 0.356872 S\n0.802039 0.940712 0.643128 S\n0.445167 0.440712 0.356872 S\n0.257248 0.940712 0.856872 S\n0.554832 0.559288 0.643128 S\n0.885878 0.559288 0.856872 S\n0.742752 0.059288 0.143128 S\n0.114121 0.440712 0.143128 S\n",
"nsites": 16,
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],
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"density_atomic": 0.0366285136641273,
"volume": 436.81816157530426,
"volume_molar": 16.441127847068163,
"formula_full": "Rb4 Li2 V2 S8",
"formula_reduced": "Rb2LiVS4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 70
},
{
"id": "jvasp-9072",
"created_at": "2022-09-04T14:37:05.384207Z",
"updated_at": "2022-09-04T14:37:05.384233Z",
"structure_string": "Ca6 N4\n1.0\n5.437737 -0.006232 3.662536\n1.945718 5.077716 3.662536\n-0.009073 -0.006232 6.556147\nCa N\n6 4\ndirect\n0.750000 0.450446 0.049554 Ca\n0.049554 0.750001 0.450446 Ca\n0.450446 0.049555 0.750000 Ca\n0.950446 0.250001 0.549554 Ca\n0.250000 0.549555 0.950446 Ca\n0.549555 0.950447 0.250000 Ca\n0.853962 0.853962 0.853961 N\n0.646040 0.646040 0.646039 N\n0.146040 0.146040 0.146040 N\n0.353961 0.353961 0.353961 N\n",
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"elements": [
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],
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"density": 2.7148407061829323,
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"volume": 181.35178145902552,
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"formula_full": "Ca6 N4",
"formula_reduced": "Ca3N2",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.714913552,
"spacegroup": 167
}
]
}