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{
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"results": [
{
"id": "jvasp-60702",
"created_at": "2022-09-04T14:35:41.197802Z",
"updated_at": "2022-09-04T14:35:41.197837Z",
"structure_string": "Pd4 Se32 Cl8\n1.0\n9.067076 -0.000000 0.000000\n-0.000000 9.601395 0.000000\n0.000000 0.000000 13.805400\nPd Se Cl\n4 32 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.089030 0.383571 0.373535 Se\n0.410971 0.883572 0.626465 Se\n0.589030 0.616429 0.126465 Se\n0.703967 0.483089 0.383363 Se\n0.588017 0.311659 0.271587 Se\n0.410971 0.383571 0.873535 Se\n0.089030 0.883572 0.126465 Se\n0.911983 0.311659 0.771587 Se\n0.377090 0.156381 0.472471 Se\n0.122910 0.656381 0.527529 Se\n0.796033 0.483089 0.883363 Se\n0.622911 0.843619 0.527529 Se\n0.588017 0.811659 0.228413 Se\n0.088017 0.688342 0.228413 Se\n0.796033 0.983089 0.616637 Se\n0.411983 0.688342 0.728413 Se\n0.411983 0.188342 0.771587 Se\n0.296033 0.016911 0.883363 Se\n0.122910 0.156381 0.972471 Se\n0.910971 0.616429 0.626465 Se\n0.203967 0.516912 0.116637 Se\n0.877090 0.343619 0.472471 Se\n0.877090 0.843619 0.027529 Se\n0.377090 0.656381 0.027529 Se\n0.589030 0.116429 0.373535 Se\n0.088017 0.188342 0.271587 Se\n0.203967 0.016911 0.383363 Se\n0.910971 0.116429 0.873535 Se\n0.296033 0.516912 0.616637 Se\n0.911983 0.811659 0.728413 Se\n0.622911 0.343619 0.972471 Se\n0.703967 0.983089 0.116637 Se\n0.397034 0.658911 0.391120 Cl\n0.897034 0.341089 0.108880 Cl\n0.897034 0.841090 0.391120 Cl\n0.102966 0.158911 0.608880 Cl\n0.397034 0.158911 0.108880 Cl\n0.602967 0.341089 0.608880 Cl\n0.102966 0.658911 0.891120 Cl\n0.602967 0.841090 0.891120 Cl\n",
"nsites": 44,
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],
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"density": 4.471057385512949,
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"volume": 1201.8508842821996,
"volume_molar": 16.449352721995176,
"formula_full": "Pd4 Se32 Cl8",
"formula_reduced": "Pd(Se4Cl)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 1.4152991607575758,
"spacegroup": 61
},
{
"id": "jvasp-13028",
"created_at": "2022-09-04T14:36:48.007596Z",
"updated_at": "2022-09-04T14:36:48.007624Z",
"structure_string": "Pd2 Se12 Cl4\n1.0\n0.000000 4.345164 -0.058364\n8.582039 0.000000 0.000000\n0.000000 -2.349220 -12.729882\nPd Se Cl\n2 12 4\ndirect\n-0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.817437 0.620426 0.849209 Se\n0.979343 0.864781 0.644014 Se\n0.187617 0.768199 0.492727 Se\n0.812382 0.268199 0.007272 Se\n0.812382 0.231801 0.507272 Se\n0.187617 0.731801 0.992727 Se\n0.979343 0.635219 0.144014 Se\n0.182562 0.379574 0.150790 Se\n0.020656 0.364781 0.855985 Se\n0.817437 0.879574 0.349209 Se\n0.182562 0.120426 0.650790 Se\n0.020656 0.135219 0.355985 Se\n0.375172 0.466566 0.649684 Cl\n0.624827 0.533434 0.350315 Cl\n0.375172 0.033434 0.149684 Cl\n0.624827 0.966566 0.850315 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pd",
"Se",
"Cl"
],
"chemical_system": "Cl-Pd-Se",
"density": 4.54382112902742,
"density_atomic": 0.0378247687602703,
"volume": 475.87865279711946,
"volume_molar": 15.92115684346345,
"formula_full": "Pd2 Se12 Cl4",
"formula_reduced": "Pd(Se3Cl)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.3217748927777777,
"spacegroup": 14
},
{
"id": "jvasp-32744",
"created_at": "2022-09-04T14:37:07.497955Z",
"updated_at": "2022-09-04T14:37:07.497983Z",
"structure_string": "Pd1 Se6 Br2\n1.0\n4.414857 0.105501 0.180360\n1.134563 6.890934 3.031716\n-0.168814 -0.043935 8.025487\nPd Se Br\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.070110 0.520565 0.763829 Se\n0.929891 0.479434 0.236172 Se\n0.154576 0.726009 0.289143 Se\n0.180543 0.207294 0.490055 Se\n0.819458 0.792705 0.509947 Se\n0.845426 0.273989 0.710858 Se\n0.402085 0.822273 0.872015 Br\n0.597916 0.177726 0.127986 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Pd-Se",
"density": 5.037434315244373,
"density_atomic": 0.03689590192479529,
"volume": 243.92952958148712,
"volume_molar": 16.321977362892213,
"formula_full": "Pd1 Se6 Br2",
"formula_reduced": "Pd(Se3Br)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.279599345555556,
"spacegroup": 2
},
{
"id": "jvasp-9619",
"created_at": "2022-09-04T14:38:31.820773Z",
"updated_at": "2022-09-04T14:38:31.820791Z",
"structure_string": "Pd2 Se4 O10\n1.0\n5.672967 0.000000 0.000000\n-2.836483 5.805690 -1.844683\n0.000000 0.019611 7.140831\nPd Se O\n2 4 10\ndirect\n-0.000000 -0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.269145 0.716816 0.679645 Se\n0.552328 0.283183 0.820355 Se\n0.447673 0.716817 0.179645 Se\n0.730856 0.283183 0.320355 Se\n0.640827 0.738338 0.375235 O\n0.902488 0.261661 0.124765 O\n0.359174 0.261661 0.624765 O\n0.097513 0.738338 0.875235 O\n0.449664 -0.000000 0.250000 O\n0.550337 -0.000000 0.750000 O\n0.100333 0.740144 0.491693 O\n0.360188 0.259856 0.008307 O\n0.899668 0.259856 0.508307 O\n0.639813 0.740144 -0.008307 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Pd",
"Se",
"O"
],
"chemical_system": "O-Pd-Se",
"density": 4.8581523107865925,
"density_atomic": 0.06797173015780829,
"volume": 235.3919778539283,
"volume_molar": 8.859772652569744,
"formula_full": "Pd2 Se4 O10",
"formula_reduced": "PdSe2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.313826241666667,
"spacegroup": 15
},
{
"id": "jvasp-140",
"created_at": "2022-09-04T14:36:40.687232Z",
"updated_at": "2022-09-04T14:36:40.687242Z",
"structure_string": "Pd4 Se8\n1.0\n5.875159 0.000000 0.000000\n0.000000 5.982872 0.000000\n0.000000 0.000000 7.537849\nPd Se\n4 8\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.612338 0.118492 0.096890 Se\n0.112338 0.381508 0.903110 Se\n0.387662 0.618491 0.403110 Se\n0.887663 0.881508 0.596890 Se\n0.112338 0.118492 0.403110 Se\n0.612338 0.381508 0.596890 Se\n0.887663 0.618491 0.096890 Se\n0.387662 0.881508 0.903110 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Se"
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"chemical_system": "Pd-Se",
"density": 6.626667885497319,
"density_atomic": 0.04529022485060226,
"volume": 264.9578366984068,
"volume_molar": 13.296778233857497,
"formula_full": "Pd4 Se8",
"formula_reduced": "PdSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.2291241444444445,
"spacegroup": 61
},
{
"id": "jvasp-23540",
"created_at": "2022-09-04T14:37:39.567325Z",
"updated_at": "2022-09-04T14:37:39.567352Z",
"structure_string": "Pd8 Se8\n1.0\n6.826852 0.000000 0.000000\n-0.000000 6.826852 0.000000\n0.000000 0.000000 7.015141\nPd Se\n8 8\ndirect\n0.530557 0.737880 0.000000 Pd\n0.262120 0.530557 0.500000 Pd\n0.737880 0.469443 0.500000 Pd\n0.469443 0.262120 0.000000 Pd\n0.500000 -0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.750000 Pd\n0.000000 0.000000 0.250000 Pd\n0.194280 0.307495 0.770728 Se\n0.692505 0.194280 0.270728 Se\n0.307495 0.805719 0.270728 Se\n0.805719 0.692505 0.770728 Se\n0.805719 0.692505 0.229272 Se\n0.307495 0.805719 0.729272 Se\n0.692505 0.194280 0.729272 Se\n0.194280 0.307495 0.229272 Se\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Pd-Se",
"density": 7.532247502705355,
"density_atomic": 0.04893759274584708,
"volume": 326.94701766583694,
"volume_molar": 12.30575600903673,
"formula_full": "Pd8 Se8",
"formula_reduced": "PdSe",
"formula_anonymous": "AB",
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"spacegroup": 84
},
{
"id": "jvasp-3972",
"created_at": "2022-09-04T14:36:53.319544Z",
"updated_at": "2022-09-04T14:36:53.319563Z",
"structure_string": "Pd1 S2 Cl6\n1.0\n4.393363 -0.102256 -0.072886\n-0.370506 6.624165 -0.030336\n-1.074835 -2.029181 7.858940\nPd S Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Pd\n0.316610 0.245978 0.218698 S\n0.683389 0.754021 0.781301 S\n0.735836 0.804610 0.550267 Cl\n0.313791 0.140285 0.837927 Cl\n0.686208 0.859714 0.162072 Cl\n0.084297 0.504336 0.220308 Cl\n0.915703 0.495663 0.779691 Cl\n0.264164 0.195389 0.449732 Cl\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cl-Pd-S",
"density": 2.796659584807342,
"density_atomic": 0.039548540225116224,
"volume": 227.56845003053587,
"volume_molar": 15.22721376243237,
"formula_full": "Pd1 S2 Cl6",
"formula_reduced": "Pd(SCl3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 2
},
{
"id": "jvasp-115925",
"created_at": "2022-09-04T14:38:29.829510Z",
"updated_at": "2022-09-04T14:38:29.829543Z",
"structure_string": "Pd1 S1 Cl2\n1.0\n3.823987 -0.000000 -0.000000\n-0.000000 3.823987 0.000000\n-0.000000 0.000000 5.269068\nPd S Cl\n1 1 2\ndirect\n0.500000 0.500000 0.502467 Pd\n0.000000 0.000000 0.002496 S\n0.000000 0.000000 0.502531 Cl\n0.500000 0.500000 0.002506 Cl\n",
"nsites": 4,
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"density_atomic": 0.05191506158807117,
"volume": 77.04893103544163,
"volume_molar": 11.599987702574051,
"formula_full": "Pd1 S1 Cl2",
"formula_reduced": "PdSCl2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-115924",
"created_at": "2022-09-04T14:38:29.801175Z",
"updated_at": "2022-09-04T14:38:29.801205Z",
"structure_string": "Pd2 S2 Cl2\n1.0\n3.459529 0.000000 0.000000\n0.000000 5.165073 0.000000\n0.000000 0.000000 6.900882\nPd S Cl\n2 2 2\ndirect\n0.500000 0.000000 0.370364 Pd\n0.000000 0.499999 0.629635 Pd\n0.000000 0.000000 0.601673 S\n0.500000 0.499999 0.398327 S\n0.000000 0.000000 0.125086 Cl\n0.500000 0.499999 0.874913 Cl\n",
"nsites": 6,
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"formula_full": "Pd2 S2 Cl2",
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"spacegroup": 59
},
{
"id": "jvasp-115922",
"created_at": "2022-09-04T14:38:47.711784Z",
"updated_at": "2022-09-04T14:38:47.711806Z",
"structure_string": "Pd1 S1 Cl1\n1.0\n4.624000 0.000000 0.000000\n-2.312000 4.004502 -0.000000\n-0.000000 -0.000000 2.968582\nPd S Cl\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 S\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "jvasp-5767",
"created_at": "2022-09-04T14:37:42.314349Z",
"updated_at": "2022-09-04T14:37:42.314367Z",
"structure_string": "Pd12 S12 Cl12\n1.0\n0.000000 7.729347 -0.027330\n11.979054 0.000000 0.000000\n0.000000 -3.299926 -8.624024\nPd S Cl\n12 12 12\ndirect\n0.603628 0.372530 0.098010 Pd\n0.349047 0.750000 0.439562 Pd\n0.650953 0.250000 0.560438 Pd\n0.658807 0.750000 0.795286 Pd\n0.909872 0.125465 0.453288 Pd\n0.090128 0.625465 0.546712 Pd\n0.341193 0.250000 0.204714 Pd\n0.909872 0.374535 0.453288 Pd\n0.603628 0.127469 0.098010 Pd\n0.396372 0.627469 0.901989 Pd\n0.396372 0.872530 0.901989 Pd\n0.090128 0.874535 0.546712 Pd\n0.918081 0.339670 0.208671 S\n0.360337 0.970461 0.678110 S\n0.918081 0.160330 0.208671 S\n0.081919 0.660330 0.791329 S\n0.081919 0.839670 0.791329 S\n0.548678 0.878597 0.598339 S\n0.451322 0.378597 0.401661 S\n0.639663 0.470461 0.321889 S\n0.548678 0.621402 0.598339 S\n0.639663 0.029538 0.321889 S\n0.360337 0.529538 0.678110 S\n0.451322 0.121403 0.401661 S\n0.587707 0.250000 0.886264 Cl\n0.728871 0.603944 0.985942 Cl\n0.271129 0.103944 0.014058 Cl\n0.412292 0.750000 0.113736 Cl\n0.728871 0.896055 0.985942 Cl\n0.168189 0.250000 0.568075 Cl\n0.140265 0.897083 0.304426 Cl\n0.140265 0.602916 0.304426 Cl\n0.859735 0.102916 0.695574 Cl\n0.859735 0.397083 0.695574 Cl\n0.831810 0.750000 0.431925 Cl\n0.271129 0.396056 0.014058 Cl\n",
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"volume": 799.5810230437825,
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"formula_full": "Pd12 S12 Cl12",
"formula_reduced": "PdSCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.9511099224999998,
"spacegroup": 11
},
{
"id": "jvasp-155",
"created_at": "2022-09-04T14:36:58.147946Z",
"updated_at": "2022-09-04T14:36:58.147971Z",
"structure_string": "Pd4 S8\n1.0\n5.532249 0.000000 0.000000\n0.000000 5.612249 0.000000\n0.000000 0.000000 7.553893\nPd S\n4 8\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.604570 0.109947 0.082911 S\n0.104570 0.390053 0.917088 S\n0.395431 0.609948 0.417089 S\n0.895431 0.890053 0.582911 S\n0.104570 0.109947 0.417089 S\n0.604570 0.390053 0.582911 S\n0.895431 0.609948 0.082911 S\n0.395431 0.890053 0.917088 S\n",
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"density": 4.8300467414818895,
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"volume": 234.53598109217538,
"volume_molar": 11.770072428514823,
"formula_full": "Pd4 S8",
"formula_reduced": "PdS2",
"formula_anonymous": "AB2",
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"spacegroup": 61
}
]
}