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{
"id": "jvasp-28551",
"created_at": "2022-09-04T14:37:54.261050Z",
"updated_at": "2022-09-04T14:37:54.261075Z",
"structure_string": "Te2 Mo2 W1 S4\n1.0\n3.306839 0.000002 0.000000\n-1.653418 2.860918 -0.129081\n0.000003 -1.030048 19.832824\nTe Mo W S\n2 2 1 4\ndirect\n0.523006 0.046013 0.918178 Te\n0.588301 0.176601 0.112514 Te\n0.222297 0.444595 0.015278 Mo\n0.670586 0.341174 0.356999 Mo\n0.440417 0.880836 0.668629 W\n0.363242 0.726487 0.434364 S\n0.747619 0.495238 0.590832 S\n0.799879 0.599759 0.746457 S\n0.311247 0.622495 0.279589 S\n",
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"density_atomic": 0.048079309216716604,
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"volume_molar": 12.525431122263656,
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{
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"created_at": "2022-09-04T14:37:39.464379Z",
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"structure_string": "Mg1 H4 Cl2 O2\n1.0\n3.644886 0.002425 -0.355693\n-0.653528 5.491883 -0.811048\n-0.025234 -0.017816 5.589698\nMg H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.836088 0.223338 0.605665 H\n0.163915 0.394335 0.776662 H\n0.163914 0.776661 0.394336 H\n0.836087 0.605665 0.223338 H\n0.439374 0.756152 0.756153 Cl\n0.560628 0.243848 0.243848 Cl\n0.000001 0.239617 0.760383 O\n-0.000000 0.760382 0.239617 O\n",
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],
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"volume": 111.79339850367579,
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"formula_full": "Mg1 H4 Cl2 O2",
"formula_reduced": "MgH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
},
{
"id": "jvasp-28481",
"created_at": "2022-09-04T14:37:29.617481Z",
"updated_at": "2022-09-04T14:37:29.617505Z",
"structure_string": "Te4 Mo2 W1 Se2\n1.0\n3.485355 -0.000000 0.000000\n-1.742678 3.013983 -0.000000\n0.000000 -0.000000 25.726147\nTe Mo W Se\n4 2 1 2\ndirect\n0.672559 0.345118 0.011105 Te\n0.671248 0.342498 0.539609 Te\n0.671248 0.342498 0.154356 Te\n0.672559 0.345118 0.682860 Te\n0.338717 0.677436 0.082685 Mo\n0.338717 0.677436 0.611281 Mo\n0.656500 0.313002 0.346982 W\n0.322521 0.645043 0.410303 Se\n0.322521 0.645043 0.283662 Se\n",
"nsites": 9,
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"elements": [
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"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.4151035432791454,
"density_atomic": 0.033302738292457335,
"volume": 270.2480475017993,
"volume_molar": 18.083019801900022,
"formula_full": "Te4 Mo2 W1 Se2",
"formula_reduced": "Te4Mo2WSe2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.432052177777777,
"spacegroup": 38
},
{
"id": "jvasp-28498",
"created_at": "2022-09-04T14:37:37.829968Z",
"updated_at": "2022-09-04T14:37:37.829976Z",
"structure_string": "Te4 Mo1 W2 Se2\n1.0\n3.484481 0.000091 -0.139348\n-1.745367 3.018918 -0.007264\n-0.922864 -0.487245 20.967066\nTe Mo W Se\n4 1 2 2\ndirect\n0.397799 0.698439 0.441564 Te\n0.383386 0.192839 0.919057 Te\n0.502305 0.252516 0.095368 Te\n0.278428 0.638588 0.264438 Te\n0.109481 0.555990 0.007180 Mo\n0.552364 0.775438 0.680767 W\n0.671459 0.335192 0.353020 W\n0.833161 0.415728 0.602800 Se\n0.938215 0.468466 0.758650 Se\n",
"nsites": 9,
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"elements": [
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"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 8.542050353199496,
"density_atomic": 0.04090083101699465,
"volume": 220.04442883472032,
"volume_molar": 14.723761376627651,
"formula_full": "Te4 Mo1 W2 Se2",
"formula_reduced": "Te4Mo(WSe)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.692990411111111,
"spacegroup": 160
},
{
"id": "jvasp-85795",
"created_at": "2022-09-04T14:36:15.624083Z",
"updated_at": "2022-09-04T14:36:15.624103Z",
"structure_string": "Ba2 Sn4 H4 O8\n1.0\n7.251662 0.000000 -2.341831\n0.000000 5.823445 0.000000\n-0.011742 0.000000 7.269780\nBa Sn H O\n2 4 4 8\ndirect\n0.565876 0.504147 0.811877 Ba\n0.434124 0.004147 0.188123 Ba\n0.852256 0.504404 0.353618 Sn\n0.147744 0.004403 0.646382 Sn\n0.107120 0.504376 0.911955 Sn\n0.892880 0.004376 0.088045 Sn\n0.785351 0.004303 0.703154 H\n0.214649 0.504303 0.296846 H\n0.511852 0.504636 0.365417 H\n0.488148 0.004635 0.634583 H\n0.288494 0.504579 0.207497 O\n0.276555 0.253280 0.853820 O\n0.723445 0.753280 0.146180 O\n0.723365 0.255224 0.146498 O\n0.276635 0.755224 0.853502 O\n0.632970 0.505055 0.470202 O\n0.367030 0.005055 0.529799 O\n0.711506 0.004579 0.792503 O\n",
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"elements": [
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],
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"density_atomic": 0.05866246295872692,
"volume": 306.8401681781455,
"volume_molar": 10.265748242171473,
"formula_full": "Ba2 Sn4 H4 O8",
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{
"id": "jvasp-96500",
"created_at": "2022-09-04T14:36:18.610506Z",
"updated_at": "2022-09-04T14:36:18.610536Z",
"structure_string": "Na8 W4 O8 F16\n1.0\n5.037946 0.000000 0.000000\n0.000000 5.431786 0.000000\n0.000000 0.000000 18.480619\nNa W O F\n8 4 8 16\ndirect\n0.000000 0.750001 0.228297 Na\n0.500000 0.250000 0.271703 Na\n0.000000 0.250000 0.771703 Na\n0.500000 0.750001 0.728297 Na\n0.000000 0.750001 0.552372 Na\n0.500000 0.250000 0.947628 Na\n0.000000 0.250000 0.447628 Na\n0.500000 0.750001 0.052372 Na\n0.000000 0.750001 0.893349 W\n0.500000 0.250000 0.606651 W\n0.000000 0.250000 0.106651 W\n0.500000 0.750001 0.393349 W\n0.770661 0.385623 0.047091 O\n0.270661 0.614378 0.452909 O\n0.229340 0.114377 0.047091 O\n0.729340 0.885624 0.452909 O\n0.729340 0.385623 0.547091 O\n0.270661 0.114377 0.547091 O\n0.770661 0.885624 0.952909 O\n0.229340 0.614378 0.952909 O\n0.703490 0.895920 0.306160 F\n0.203489 0.104080 0.193840 F\n0.203489 0.604081 0.806160 F\n0.703490 0.395920 0.693840 F\n0.296511 0.104080 0.693840 F\n0.796512 0.895920 0.806160 F\n0.712286 0.456236 0.374051 F\n0.787715 0.956236 0.125949 F\n0.287715 0.043765 0.374051 F\n0.287715 0.543765 0.625949 F\n0.787715 0.456236 0.874051 F\n0.212285 0.043765 0.874051 F\n0.712286 0.956236 0.625949 F\n0.296511 0.604081 0.306160 F\n0.212285 0.543765 0.125949 F\n0.796512 0.395920 0.193840 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"O",
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],
"chemical_system": "F-Na-O-W",
"density": 4.436816077117411,
"density_atomic": 0.07118521935019517,
"volume": 505.72296227533224,
"volume_molar": 8.459819067739502,
"formula_full": "Na8 W4 O8 F16",
"formula_reduced": "Na2W(OF2)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 60
},
{
"id": "jvasp-28512",
"created_at": "2022-09-04T14:36:34.256833Z",
"updated_at": "2022-09-04T14:36:34.256850Z",
"structure_string": "Te4 Mo2 W1 Se2\n1.0\n3.485898 0.000000 0.000000\n-1.742949 3.018892 0.000010\n0.000000 0.000095 30.297479\nTe Mo W Se\n4 2 1 2\ndirect\n0.333305 0.666611 0.403602 Te\n0.666674 0.333346 0.519937 Te\n0.666664 0.333326 0.641529 Te\n0.333310 0.666621 0.281385 Te\n0.333334 0.666668 0.117675 Mo\n0.333334 0.666667 0.580787 Mo\n0.666644 0.333287 0.342487 W\n0.666668 0.333335 0.064180 Se\n0.666671 0.333341 0.171262 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.43747772201868,
"density_atomic": 0.028227587649332433,
"volume": 318.83702255416944,
"volume_molar": 21.334238103561148,
"formula_full": "Te4 Mo2 W1 Se2",
"formula_reduced": "Te4Mo2WSe2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.4346855111111103,
"spacegroup": 156
},
{
"id": "jvasp-3756",
"created_at": "2022-09-04T14:36:22.280808Z",
"updated_at": "2022-09-04T14:36:22.280825Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.739447 0.046836 -0.368942\n-0.652215 5.628243 -0.759588\n0.056100 0.039198 5.716593\nCo H Br O\n1 4 2 2\ndirect\n-0.000000 0.000000 -0.000000 Co\n0.845861 0.214958 0.614869 H\n0.154119 0.385187 0.785102 H\n0.845884 0.614814 0.214898 H\n0.154141 0.785042 0.385131 H\n0.437900 0.756289 0.756250 Br\n0.562102 0.243712 0.243750 Br\n0.000046 0.767045 0.232871 O\n-0.000047 0.232954 0.767128 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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],
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"density": 3.5043366430709315,
"density_atomic": 0.07455005241088357,
"volume": 120.72426120368615,
"volume_molar": 8.077983267951167,
"formula_full": "Co1 H4 Br2 O2",
"formula_reduced": "CoH4(BrO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.312539567777778,
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},
{
"id": "jvasp-51718",
"created_at": "2022-09-04T14:38:12.805750Z",
"updated_at": "2022-09-04T14:38:12.805783Z",
"structure_string": "Sr2 H8 Cl4 O4\n1.0\n5.712369 3.200961 -1.671677\n-5.712369 3.200961 1.671677\n-0.141990 0.000000 6.632265\nSr H Cl O\n2 8 4 4\ndirect\n0.736960 0.736960 0.750001 Sr\n0.263040 0.263040 0.250000 Sr\n0.742692 0.360405 0.571435 H\n0.257308 0.639595 0.428566 H\n0.639595 0.257308 0.071434 H\n0.360405 0.742692 0.928566 H\n0.576063 0.819269 0.116626 H\n0.180730 0.423937 0.616627 H\n0.423937 0.180730 0.883375 H\n0.819269 0.576063 0.383374 H\n0.054267 0.763199 0.163505 Cl\n0.763199 0.054267 0.336496 Cl\n0.945733 0.236800 0.836496 Cl\n0.236800 0.945733 0.663505 Cl\n0.472669 0.693748 0.021563 O\n0.527330 0.306252 0.978438 O\n0.306252 0.527330 0.521563 O\n0.693748 0.472669 0.478438 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.680809487607424,
"density_atomic": 0.07468157784875015,
"volume": 241.02329541637076,
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"formula_full": "Sr2 H8 Cl4 O4",
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"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.763764605,
"spacegroup": 15
},
{
"id": "jvasp-109816",
"created_at": "2022-09-04T14:38:20.477403Z",
"updated_at": "2022-09-04T14:38:20.477426Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n5.599396 -0.061323 0.651352\n-0.966451 5.515702 0.651352\n-0.095692 -0.112658 3.669887\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.602117 0.229201 0.162779 H\n0.770800 0.397884 0.837221 H\n0.397885 0.770799 0.837221 H\n0.229201 0.602116 0.162779 H\n0.753123 0.753122 0.553437 Cl\n0.246878 0.246878 0.446563 Cl\n0.754332 0.245669 -0.000001 O\n0.245669 0.754331 -0.000000 O\n",
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"volume": 113.954905981616,
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"formula_full": "Mn1 H4 Cl2 O2",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-46777",
"created_at": "2022-09-04T14:38:08.906937Z",
"updated_at": "2022-09-04T14:38:08.906947Z",
"structure_string": "Li8 Mn2 O4 F4\n1.0\n0.000000 5.974332 0.059100\n4.932059 0.000000 0.000000\n0.000000 -1.122285 -6.010755\nLi Mn O F\n8 2 4 4\ndirect\n0.166667 0.475999 0.920647 Li\n0.391894 0.992187 0.795473 Li\n0.608107 0.492187 0.704528 Li\n0.833335 0.975999 0.579355 Li\n0.166666 0.024001 0.420646 Li\n0.391894 0.507814 0.295473 Li\n0.608106 0.007814 0.204527 Li\n0.833334 0.524001 0.079354 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.880372 0.691394 0.803861 O\n0.119629 0.191394 0.696140 O\n0.880371 0.808606 0.303861 O\n0.119629 0.308606 0.196140 O\n0.613972 0.241359 0.951178 F\n0.386029 0.741359 0.548823 F\n0.613972 0.258641 0.451177 F\n0.386029 0.758641 0.048823 F\n",
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],
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"density_atomic": 0.10181898324308727,
"volume": 176.78432279200806,
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"formula_full": "Li8 Mn2 O4 F4",
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},
{
"id": "jvasp-46172",
"created_at": "2022-09-04T14:38:08.700537Z",
"updated_at": "2022-09-04T14:38:08.700560Z",
"structure_string": "Sr4 Li4 Ni2 O8\n1.0\n5.346437 0.002674 -0.041830\n-0.769044 5.436157 0.000131\n-0.997971 -2.444380 7.917359\nSr Li Ni O\n4 4 2 8\ndirect\n0.272653 0.782010 0.023117 Sr\n0.832710 0.845788 0.305236 Sr\n0.167291 0.154212 0.694764 Sr\n0.727349 0.217989 0.976883 Sr\n0.801478 0.377704 0.454426 Li\n0.413425 0.117257 0.412054 Li\n0.586576 0.882743 0.587946 Li\n0.198523 0.622296 0.545574 Li\n0.708839 0.608353 0.756125 Ni\n0.291162 0.391647 0.243875 Ni\n0.576496 0.189207 0.239301 O\n0.212267 0.297572 0.997894 O\n0.126665 0.269928 0.423860 O\n0.323850 0.757678 0.360925 O\n0.676152 0.242322 0.639075 O\n0.873337 0.730072 0.576140 O\n0.787735 0.702428 0.002106 O\n0.423506 0.810793 0.760699 O\n",
"nsites": 18,
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],
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"formula_full": "Sr4 Li4 Ni2 O8",
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}
]
}