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{
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"results": [
{
"id": "jvasp-14120",
"created_at": "2022-09-04T14:38:05.651130Z",
"updated_at": "2022-09-04T14:38:05.651154Z",
"structure_string": "Zn4 P6 S18\n1.0\n6.520436 0.019082 0.550504\n0.471318 9.225232 5.163410\n0.040773 0.011981 10.582346\nZn P S\n4 6 18\ndirect\n0.323000 0.951646 0.300550 Zn\n0.677001 0.048354 0.699450 Zn\n0.322999 0.300550 0.951646 Zn\n0.677001 0.699450 0.048354 Zn\n0.289967 0.623857 0.623857 P\n0.375461 0.281382 0.281382 P\n0.624540 0.718618 0.718618 P\n0.651842 0.024247 0.024247 P\n0.348158 0.975752 0.975753 P\n0.710034 0.376143 0.376143 P\n0.705814 0.258685 0.258685 S\n0.294186 0.741315 0.741315 S\n0.327293 0.757462 0.081190 S\n0.844473 0.566745 0.267078 S\n0.155528 0.732921 0.433255 S\n0.155527 0.433255 0.732922 S\n0.844473 0.267078 0.566745 S\n0.755785 0.907786 0.584232 S\n0.755785 0.584232 0.907786 S\n0.244215 0.092214 0.415768 S\n0.327293 0.081190 0.757463 S\n0.846934 0.926616 0.926617 S\n0.672707 0.918809 0.242538 S\n0.380572 0.397825 0.397825 S\n0.619429 0.602175 0.602175 S\n0.153066 0.073384 0.073384 S\n0.244215 0.415768 0.092214 S\n0.672707 0.242537 0.918810 S\n",
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{
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"created_at": "2022-09-04T14:35:56.787789Z",
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"structure_string": "Li1 Ti1 S2 O2\n1.0\n-1.612110 -2.974243 0.453504\n-1.769714 3.065236 -0.000000\n1.217705 0.703042 -9.399373\nLi Ti S O\n1 1 2 2\ndirect\n0.000001 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.478457 0.739229 0.154761 S\n0.521543 0.260772 0.845239 S\n0.102646 0.551323 0.443851 O\n0.897354 0.448678 0.556149 O\n",
"nsites": 6,
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"density_atomic": 0.06405864825445899,
"volume": 93.66416812553257,
"volume_molar": 9.400980077004375,
"formula_full": "Li1 Ti1 S2 O2",
"formula_reduced": "LiTi(SO)2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 12
},
{
"id": "jvasp-42168",
"created_at": "2022-09-04T14:38:16.412983Z",
"updated_at": "2022-09-04T14:38:16.413008Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
"nsites": 24,
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"elements": [
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"S",
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],
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"density": 2.6760485886052905,
"density_atomic": 0.08599100310373828,
"volume": 279.09896540044724,
"volume_molar": 7.003221898382764,
"formula_full": "Li4 Mn2 C2 S2 O14",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
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{
"id": "jvasp-121175",
"created_at": "2022-09-04T14:38:52.874310Z",
"updated_at": "2022-09-04T14:38:52.874349Z",
"structure_string": "Al1 N1 O4\n1.0\n-2.249383 2.249383 3.218578\n2.249383 -2.249383 3.218578\n2.249383 2.249383 -3.218578\nAl N O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.749999 0.250000 0.499999 N\n0.039158 0.561794 0.862268 O\n0.823110 -0.039158 0.522636 O\n0.699526 0.176890 0.137730 O\n0.438205 0.300474 0.477362 O\n",
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"elements": [
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],
"chemical_system": "Al-N-O",
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"density_atomic": 0.0921086471171028,
"volume": 65.14046387384096,
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"formula_full": "Al1 N1 O4",
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{
"id": "jvasp-44614",
"created_at": "2022-09-04T14:38:14.722084Z",
"updated_at": "2022-09-04T14:38:14.722111Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.814294 0.198961\n6.389873 0.000000 0.000000\n0.000000 -0.737084 -9.101688\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783544 0.483337 0.168034 Li\n0.783544 0.016663 0.168034 Li\n0.216456 0.516662 0.831966 Li\n0.216456 0.983337 0.831966 Li\n0.255754 0.250000 0.366122 Mn\n0.744246 0.750000 0.633879 Mn\n0.272821 0.250000 0.070820 C\n0.727179 0.750000 0.929181 C\n0.234891 0.750000 0.396767 S\n0.765109 0.250000 0.603233 S\n0.518565 0.750000 0.820528 O\n0.873103 0.063344 0.687802 O\n0.873103 0.436655 0.687802 O\n0.150675 0.750000 0.546961 O\n0.452692 0.250000 0.586822 O\n0.547308 0.750000 0.413178 O\n0.022022 0.250000 0.107781 O\n0.126897 0.563344 0.312198 O\n0.126897 0.936655 0.312198 O\n0.481436 0.250000 0.179473 O\n0.977978 0.750000 0.892220 O\n0.677601 0.750000 0.063740 O\n0.849325 0.250000 0.453039 O\n0.322399 0.250000 0.936261 O\n",
"nsites": 24,
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"elements": [
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"C",
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"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.676463831015512,
"density_atomic": 0.08600434632610657,
"volume": 279.05566433815,
"volume_molar": 7.0021353771652155,
"formula_full": "Li4 Mn2 C2 S2 O14",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.950644311781609,
"spacegroup": 11
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{
"id": "jvasp-38249",
"created_at": "2022-09-04T14:38:02.838951Z",
"updated_at": "2022-09-04T14:38:02.838966Z",
"structure_string": "Rb3 Cd1\n1.0\n6.116435 0.000000 0.000000\n0.000000 6.116435 0.000000\n0.000000 -0.000000 6.116435\nRb Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.676466872689311,
"density_atomic": 0.01748094461862887,
"volume": 228.82058648806262,
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"formula_full": "Rb3 Cd1",
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"formula_anonymous": "AB3",
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},
{
"id": "jvasp-116121",
"created_at": "2022-09-04T14:38:40.823017Z",
"updated_at": "2022-09-04T14:38:40.823036Z",
"structure_string": "Rb1 Ge1 Se1\n1.0\n4.099640 -0.000000 0.000000\n-0.000000 4.099640 -0.000000\n-0.000000 -0.000000 8.749033\nRb Ge Se\n1 1 1\ndirect\n0.000000 0.000000 0.642158 Rb\n0.000000 0.000000 0.254161 Ge\n0.000000 0.000000 0.002102 Se\n",
"nsites": 3,
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"elements": [
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"Ge",
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],
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"density": 2.677134362728018,
"density_atomic": 0.02040185968489074,
"volume": 147.04541871845868,
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"formula_full": "Rb1 Ge1 Se1",
"formula_reduced": "RbGeSe",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-50801",
"created_at": "2022-09-04T14:37:08.084739Z",
"updated_at": "2022-09-04T14:37:08.084760Z",
"structure_string": "Li12 Cu4 S8\n1.0\n-3.927884 3.927884 5.969496\n3.927884 -3.927884 5.969496\n3.927884 3.927884 -5.969496\nLi Cu S\n12 4 8\ndirect\n0.843759 0.156241 0.250000 Li\n0.406240 0.156240 0.812482 Li\n0.593759 0.406240 0.749999 Li\n0.156240 0.406240 0.312483 Li\n-0.000000 -0.000000 0.499999 Li\n0.000000 0.500000 0.000000 Li\n0.156240 0.843759 0.749999 Li\n0.406241 0.593760 0.250000 Li\n0.843759 0.593760 0.687516 Li\n0.499999 0.000000 0.499999 Li\n0.000000 0.000000 0.000000 Li\n0.593760 0.843760 0.187517 Li\n0.246865 0.496865 0.749999 Cu\n0.503134 0.753134 0.749999 Cu\n0.496866 0.246866 0.250000 Cu\n0.753134 0.503135 0.250000 Cu\n0.210702 0.232844 0.977858 S\n0.789298 0.767156 0.022141 S\n0.754985 0.232845 0.522140 S\n0.232844 0.210703 0.477859 S\n0.767155 0.245015 0.977858 S\n0.232845 0.754985 0.022141 S\n0.767156 0.789297 0.522140 S\n0.245015 0.767155 0.477859 S\n",
"nsites": 24,
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"elements": [
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"Cu",
"S"
],
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"density": 2.6774270946365157,
"density_atomic": 0.0651472784763978,
"volume": 368.39604909505096,
"volume_molar": 9.243886929492781,
"formula_full": "Li12 Cu4 S8",
"formula_reduced": "Li3CuS2",
"formula_anonymous": "AB2C3",
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"spacegroup": 141
},
{
"id": "jvasp-80132",
"created_at": "2022-09-04T14:37:17.679565Z",
"updated_at": "2022-09-04T14:37:17.679587Z",
"structure_string": "K1 Na2 As1\n1.0\n-11.893813 4.498285 0.505823\n-8.363290 1.558768 2.933755\n-6.867634 5.805572 0.336182\nK Na As\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.749610 0.000204 0.000219 Na\n0.250393 0.999792 0.999779 Na\n0.500001 -0.000001 -0.000001 As\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.677858991087142,
"density_atomic": 0.04031625093305281,
"volume": 99.21557454938467,
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"formula_full": "K1 Na2 As1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-10908",
"created_at": "2022-09-04T14:37:02.709612Z",
"updated_at": "2022-09-04T14:37:02.709628Z",
"structure_string": "Ca1 Ti2 F10\n1.0\n5.165160 -0.025726 1.970249\n1.079438 5.051174 1.970249\n0.050313 0.040489 7.766899\nCa Ti F\n1 2 10\ndirect\n0.456690 0.543309 0.750000 Ca\n0.982678 0.985466 0.011650 Ti\n0.014532 0.017323 0.488351 Ti\n0.171445 0.269058 0.885532 F\n0.730942 0.828554 0.614469 F\n0.798002 0.726158 0.136725 F\n0.273840 0.201998 0.363275 F\n0.066511 0.933489 0.750000 F\n0.949975 0.050025 0.250000 F\n0.255901 0.695425 0.498439 F\n0.304575 0.744098 0.001561 F\n0.767572 0.313435 0.546774 F\n0.686564 0.232427 0.953226 F\n",
"nsites": 13,
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"formula_full": "Ca1 Ti2 F10",
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"spacegroup": 5
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{
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"created_at": "2022-09-04T14:38:16.100284Z",
"updated_at": "2022-09-04T14:38:16.100311Z",
"structure_string": "Li6 Fe1 O4 F2\n1.0\n5.431247 0.025880 -0.011827\n2.518467 4.835593 0.017798\n2.499111 1.714214 4.724480\nLi Fe O F\n6 1 4 2\ndirect\n0.720993 0.492789 0.071499 Li\n0.491619 0.089850 0.749600 Li\n0.915177 0.301020 0.519935 Li\n0.084825 0.698978 0.480065 Li\n0.508383 0.910149 0.250400 Li\n0.279009 0.507210 0.928500 Li\n0.000000 0.000000 0.000000 Fe\n0.348097 0.791508 0.083973 O\n0.902361 0.657109 0.204619 O\n0.097641 0.342890 0.795381 O\n0.651905 0.208491 0.916027 O\n0.771124 0.116519 0.400186 F\n0.228877 0.883479 0.599814 F\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.10509312331501616,
"volume": 123.69981583887805,
"volume_molar": 5.73029002282924,
"formula_full": "Li6 Fe1 O4 F2",
"formula_reduced": "Li6Fe(O2F)2",
"formula_anonymous": "AB2C4D6",
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},
{
"id": "jvasp-70835",
"created_at": "2022-09-04T14:36:11.032112Z",
"updated_at": "2022-09-04T14:36:11.032137Z",
"structure_string": "K1 Be2 Br1\n1.0\n3.370589 0.000000 0.000000\n0.000000 3.370589 0.000000\n-0.000000 0.000000 7.478944\nK Be Br\n1 2 1\ndirect\n0.500000 0.500000 0.737691 K\n0.000000 0.000000 0.157159 Be\n0.500000 0.500000 0.137203 Be\n0.000000 0.000000 0.467947 Br\n",
"nsites": 4,
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],
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"density": 2.6779490041246334,
"density_atomic": 0.04707692761611275,
"volume": 84.96731206883057,
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"formula_full": "K1 Be2 Br1",
"formula_reduced": "KBe2Br",
"formula_anonymous": "ABC2",
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"spacegroup": 99
}
]
}