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{
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"results": [
{
"id": "jvasp-10485",
"created_at": "2022-09-04T14:37:10.612164Z",
"updated_at": "2022-09-04T14:37:10.612183Z",
"structure_string": "Rb4 Sn2 Se6\n1.0\n7.129781 -0.049723 -0.046821\n3.130909 7.198435 0.055557\n2.744018 1.388785 8.406781\nRb Sn Se\n4 2 6\ndirect\n0.640348 0.467196 0.686653 Rb\n0.359652 0.532804 0.313348 Rb\n0.905159 0.797762 0.877980 Rb\n0.094841 0.202238 0.122020 Rb\n0.643753 0.937392 0.308522 Sn\n0.356246 0.062609 0.691478 Sn\n0.268233 0.946672 0.475723 Se\n0.731766 0.053328 0.524278 Se\n0.374573 0.808818 0.932411 Se\n0.625427 0.191182 0.067589 Se\n0.149438 0.398130 0.717553 Se\n0.850562 0.601870 0.282448 Se\n",
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],
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"formula_full": "Rb4 Sn2 Se6",
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"spacegroup": 2
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{
"id": "jvasp-12452",
"created_at": "2022-09-04T14:37:27.282634Z",
"updated_at": "2022-09-04T14:37:27.282654Z",
"structure_string": "K4 Pb2 O6\n1.0\n6.073249 0.000000 -0.000000\n0.000000 5.850352 -2.532575\n0.000000 -0.084861 6.374429\nK Pb O\n4 2 6\ndirect\n0.264606 0.476142 0.803339 K\n0.764606 0.196661 0.523858 K\n0.764606 0.523857 0.196662 K\n0.264606 0.803339 0.476143 K\n0.733002 0.897451 0.897452 Pb\n0.233002 0.102549 0.102549 Pb\n0.998353 0.829921 0.099137 O\n0.498353 0.170079 0.900864 O\n0.498353 0.900864 0.170079 O\n0.998353 0.099136 0.829922 O\n0.116079 0.380894 0.380895 O\n0.616079 0.619106 0.619106 O\n",
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"O"
],
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"density_atomic": 0.053290150136240236,
"volume": 225.182326739953,
"volume_molar": 11.300663902435907,
"formula_full": "K4 Pb2 O6",
"formula_reduced": "K2PbO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8057995533333333,
"spacegroup": 36
},
{
"id": "jvasp-28847",
"created_at": "2022-09-04T14:37:15.921872Z",
"updated_at": "2022-09-04T14:37:15.921894Z",
"structure_string": "W4 Se2 S6\n1.0\n3.225239 -0.000000 -0.000000\n-1.612619 2.793172 -0.000534\n-0.000000 -0.017432 34.099835\nW Se S\n4 2 6\ndirect\n0.333330 0.666661 0.095192 W\n0.334355 0.668710 0.469409 W\n0.663682 0.327363 0.279271 W\n0.668649 0.337297 0.659044 W\n0.667516 0.335032 0.418943 Se\n0.667911 0.335822 0.519874 Se\n0.330461 0.660924 0.325153 S\n0.335481 0.670963 0.704872 S\n0.666402 0.332803 0.049355 S\n0.666962 0.333923 0.141070 S\n0.330147 0.660296 0.233400 S\n0.335103 0.670208 0.613163 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Se",
"S"
],
"chemical_system": "S-Se-W",
"density": 5.868608212992142,
"density_atomic": 0.039063344923754774,
"volume": 307.19335539294,
"volume_molar": 15.416346889274918,
"formula_full": "W4 Se2 S6",
"formula_reduced": "W2SeS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 4.126447227777778,
"spacegroup": 156
},
{
"id": "jvasp-58891",
"created_at": "2022-09-04T14:37:16.720972Z",
"updated_at": "2022-09-04T14:37:16.721003Z",
"structure_string": "Rb12 Cu4 O8\n1.0\n0.000000 6.727831 -0.010800\n9.711600 0.000000 0.000000\n0.000000 -3.524069 -8.716427\nRb Cu O\n12 4 8\ndirect\n0.238618 0.709614 0.312267 Rb\n0.245415 0.464029 0.005133 Rb\n0.245415 0.035971 0.505133 Rb\n0.754585 0.535971 0.994868 Rb\n0.734687 0.522380 0.375108 Rb\n0.265313 0.022380 0.124892 Rb\n0.754585 0.964029 0.494868 Rb\n0.734687 0.977620 0.875108 Rb\n0.238618 0.790386 0.812267 Rb\n0.761382 0.290386 0.687734 Rb\n0.761382 0.209614 0.187733 Rb\n0.265313 0.477620 0.624893 Rb\n0.292227 0.320437 0.327222 Cu\n0.707773 0.820437 0.172778 Cu\n0.707773 0.679563 0.672778 Cu\n0.292227 0.179563 0.827222 Cu\n0.512379 0.302008 0.879330 O\n0.067710 0.060537 0.777940 O\n0.932290 0.560537 0.722061 O\n0.932290 0.939463 0.222061 O\n0.067710 0.439463 0.277940 O\n0.487621 0.697992 0.120670 O\n0.512379 0.197992 0.379330 O\n0.487621 0.802008 0.620670 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.10205715952172,
"density_atomic": 0.04211386612360988,
"volume": 569.8835611424694,
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"formula_full": "Rb12 Cu4 O8",
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"spacegroup": 14
},
{
"id": "jvasp-10538",
"created_at": "2022-09-04T14:37:06.811782Z",
"updated_at": "2022-09-04T14:37:06.811807Z",
"structure_string": "K6 B2 As4\n1.0\n6.323052 0.008614 1.773704\n-0.117375 6.321968 1.773704\n-0.001563 -0.001595 9.189829\nK B As\n6 2 4\ndirect\n0.746516 0.852739 0.981569 K\n0.852738 0.746517 0.481570 K\n0.351843 0.648157 0.750000 K\n0.648156 0.351843 0.250000 K\n0.147261 0.253483 0.518430 K\n0.253483 0.147261 0.018430 K\n0.285136 0.714863 0.250000 B\n0.714863 0.285137 0.750000 B\n0.413233 0.855184 0.356723 As\n0.144816 0.586766 0.143277 As\n0.855183 0.413234 0.856723 As\n0.586766 0.144817 0.643277 As\n",
"nsites": 12,
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],
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"density_atomic": 0.0326619083240582,
"volume": 367.4004556298692,
"volume_molar": 18.437810492426724,
"formula_full": "K6 B2 As4",
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"spacegroup": 15
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{
"id": "jvasp-103724",
"created_at": "2022-09-04T14:37:06.995747Z",
"updated_at": "2022-09-04T14:37:06.995768Z",
"structure_string": "Ce2 Si3 Ni1\n1.0\n4.071191 -0.000000 0.000000\n-2.035595 3.525755 0.000000\n-0.000000 -0.000000 8.088691\nCe Si Ni\n2 3 1\ndirect\n0.333332 0.666666 0.240986 Ce\n0.333332 0.666666 0.759014 Ce\n0.666666 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666666 0.333333 -0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ni"
],
"chemical_system": "Ce-Ni-Si",
"density": 6.052354090163444,
"density_atomic": 0.05167725028824014,
"volume": 116.10524876098877,
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"formula_full": "Ce2 Si3 Ni1",
"formula_reduced": "Ce2Si3Ni",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.614196533333333,
"spacegroup": 187
},
{
"id": "jvasp-49871",
"created_at": "2022-09-04T14:37:10.763936Z",
"updated_at": "2022-09-04T14:37:10.763956Z",
"structure_string": "Na1 Cu2 O3\n1.0\n3.756928 0.000000 0.000000\n-1.878465 5.804219 0.000000\n0.000000 0.000000 3.307033\nNa Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.341936 0.683871 0.000000 Cu\n0.658066 0.316130 0.000000 Cu\n0.179414 0.358828 0.000000 O\n0.500000 -0.000000 0.000000 O\n0.820587 0.641172 0.000000 O\n",
"nsites": 6,
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],
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"density": 4.561151169430692,
"density_atomic": 0.08320243933584648,
"volume": 72.11327033070523,
"volume_molar": 7.237937743257311,
"formula_full": "Na1 Cu2 O3",
"formula_reduced": "NaCu2O3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8961445750000003,
"spacegroup": 65
},
{
"id": "jvasp-43034",
"created_at": "2022-09-04T14:37:27.052901Z",
"updated_at": "2022-09-04T14:37:27.052925Z",
"structure_string": "Li4 V2 O6\n1.0\n4.970403 -0.004048 0.058331\n-2.478753 4.316579 -0.024235\n-0.922404 -1.449541 4.752182\nLi V O\n4 2 6\ndirect\n0.500665 0.000474 0.999529 Li\n0.000593 0.500416 0.499488 Li\n0.158864 0.339518 0.996489 Li\n0.842409 0.661399 0.002456 Li\n0.337560 0.173037 0.499080 V\n0.663622 0.827787 0.499908 V\n0.724434 0.226604 0.731199 O\n0.276754 0.774231 0.267779 O\n0.430538 0.579852 0.731416 O\n0.926153 0.072479 0.273992 O\n0.570647 0.420978 0.267569 O\n0.075027 0.928352 0.724994 O\n",
"nsites": 12,
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"elements": [
"Li",
"V",
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],
"chemical_system": "Li-O-V",
"density": 3.6670226917174786,
"density_atomic": 0.11744191140854077,
"volume": 102.1781734993741,
"volume_molar": 5.127761195107771,
"formula_full": "Li4 V2 O6",
"formula_reduced": "Li2VO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.984934116666667,
"spacegroup": 12
},
{
"id": "jvasp-44759",
"created_at": "2022-09-04T14:38:09.395678Z",
"updated_at": "2022-09-04T14:38:09.395779Z",
"structure_string": "Li8 Co4 O12\n1.0\n3.097733 0.000000 0.000000\n0.000000 8.090218 -0.000000\n0.000000 -0.000000 9.760765\nLi Co O\n8 4 12\ndirect\n0.500000 0.593250 0.893106 Li\n0.000000 0.858495 0.790560 Li\n0.500000 0.358495 0.709440 Li\n0.000000 0.093250 0.606893 Li\n0.000000 0.906750 0.393107 Li\n0.500000 0.641505 0.290560 Li\n0.000000 0.141505 0.209440 Li\n0.500000 0.406750 0.106893 Li\n0.000000 0.366756 0.402435 Co\n0.500000 0.866756 0.097565 Co\n0.500000 0.133244 0.902435 Co\n0.000000 0.633244 0.597564 Co\n0.500000 0.654112 0.084346 O\n0.500000 0.900224 0.910383 O\n0.500000 0.345889 0.915653 O\n0.000000 0.619338 0.774719 O\n0.500000 0.119338 0.725280 O\n0.000000 0.845889 0.584346 O\n0.000000 0.400224 0.589616 O\n0.000000 0.599776 0.410384 O\n0.000000 0.154112 0.415653 O\n0.500000 0.880662 0.274719 O\n0.000000 0.380662 0.225280 O\n0.500000 0.099776 0.089616 O\n",
"nsites": 24,
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],
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"volume": 244.61780421323542,
"volume_molar": 6.138011872392603,
"formula_full": "Li8 Co4 O12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 58
},
{
"id": "jvasp-110110",
"created_at": "2022-09-04T14:38:16.615525Z",
"updated_at": "2022-09-04T14:38:16.615548Z",
"structure_string": "La1 Co3 Ni2\n1.0\n4.958123 -0.000000 0.000000\n-2.479061 4.293861 0.000000\n0.000000 0.000000 4.029801\nLa Co Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.333333 0.666667 -0.000000 Ni\n0.666666 0.333333 -0.000000 Ni\n",
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],
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"density_atomic": 0.06993625492585284,
"volume": 85.79241205239347,
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"formula_full": "La1 Co3 Ni2",
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"spacegroup": 191
},
{
"id": "jvasp-29248",
"created_at": "2022-09-04T14:38:12.759651Z",
"updated_at": "2022-09-04T14:38:12.759674Z",
"structure_string": "Hg8 P12 Br4\n1.0\n7.977403 0.000000 0.000000\n-0.000000 8.123475 0.000000\n0.000000 0.000000 9.002102\nHg P Br\n8 12 4\ndirect\n0.601504 0.714055 0.172136 Hg\n0.398495 0.214054 0.327864 Hg\n0.898495 0.285946 0.172136 Hg\n0.398495 0.285946 0.827864 Hg\n0.101505 0.714055 0.827864 Hg\n0.601504 0.785946 0.672136 Hg\n0.898495 0.214054 0.672136 Hg\n0.101505 0.785946 0.327864 Hg\n0.750000 0.500000 0.321816 P\n0.078399 0.113482 0.011869 P\n0.250000 0.500000 0.678183 P\n0.250000 0.000000 0.178184 P\n0.078399 0.386518 0.511869 P\n0.421601 0.613482 0.511869 P\n0.921600 0.886519 0.988131 P\n0.421601 0.886519 0.011869 P\n0.921600 0.613482 0.488131 P\n0.578399 0.386518 0.488131 P\n0.750000 0.000000 0.821816 P\n0.578399 0.113482 0.988131 P\n0.250000 0.500000 0.112093 Br\n0.750000 0.500000 0.887907 Br\n0.750000 0.000000 0.387907 Br\n0.250000 0.000000 0.612093 Br\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.535482719954607,
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"volume": 583.374323018347,
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"formula_full": "Hg8 P12 Br4",
"formula_reduced": "Hg2P3Br",
"formula_anonymous": "AB2C3",
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"spacegroup": 60
},
{
"id": "jvasp-46057",
"created_at": "2022-09-04T14:38:09.849569Z",
"updated_at": "2022-09-04T14:38:09.849603Z",
"structure_string": "Li8 Bi4 O12\n1.0\n5.721724 0.000000 0.000000\n0.000000 5.771417 0.000000\n0.000000 0.000000 9.431265\nLi Bi O\n8 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.250000 0.751016 0.750000 Li\n0.749999 0.748985 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.251016 0.250000 Li\n0.749999 0.248984 0.250000 Li\n0.500000 0.250000 0.600818 Bi\n0.000000 0.250000 0.899183 Bi\n0.000000 0.750000 0.100817 Bi\n0.500000 0.750000 0.399183 Bi\n0.282996 0.085457 0.422500 O\n0.782996 0.914543 0.922500 O\n0.717003 0.914543 0.577500 O\n0.749999 0.917289 0.250000 O\n0.250000 0.582712 0.250000 O\n0.217003 0.585458 0.922500 O\n0.282996 0.585458 0.577500 O\n0.782996 0.414543 0.077500 O\n0.717003 0.414543 0.422500 O\n0.749999 0.417289 0.750000 O\n0.250000 0.082712 0.750000 O\n0.217003 0.085457 0.077500 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.7766441867464415,
"density_atomic": 0.07706051989483456,
"volume": 311.4435255920035,
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"formula_full": "Li8 Bi4 O12",
"formula_reduced": "Li2BiO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 52
}
]
}