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"results": [
{
"id": "jvasp-10133",
"created_at": "2022-09-04T14:36:51.412821Z",
"updated_at": "2022-09-04T14:36:51.412848Z",
"structure_string": "Rb4 Cu4 O4\n1.0\n5.344051 -0.000000 2.301904\n2.672025 6.736992 1.150953\n0.006855 -0.000000 7.338353\nRb Cu O\n4 4 4\ndirect\n0.500000 0.304770 0.695229 Rb\n0.804770 0.695229 0.695229 Rb\n0.500000 0.695229 0.304770 Rb\n0.195230 0.304770 0.304770 Rb\n0.137320 0.725361 -0.000001 Cu\n0.862681 0.274639 -0.000001 Cu\n0.137319 0.000000 0.725361 Cu\n0.862680 0.000000 0.274639 Cu\n0.726396 0.273604 0.273603 O\n-0.000000 0.273604 0.726396 O\n0.000001 0.726396 0.273603 O\n0.273604 0.726396 0.726395 O\n",
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{
"id": "jvasp-13114",
"created_at": "2022-09-04T14:36:47.604055Z",
"updated_at": "2022-09-04T14:36:47.604065Z",
"structure_string": "K2 Pt4 S6\n1.0\n6.221970 -0.066340 4.193658\n2.196064 5.821909 4.193658\n-0.097028 -0.066340 7.502684\nK Pt S\n2 4 6\ndirect\n0.694367 0.694368 0.694368 K\n0.305632 0.305632 0.305632 K\n0.500000 0.500000 0.500000 Pt\n-0.000000 -0.000000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n-0.000000 0.500000 0.000000 Pt\n0.733867 0.221737 0.733868 S\n0.733867 0.733868 0.221737 S\n0.221736 0.733868 0.733868 S\n0.778263 0.266132 0.266132 S\n0.266132 0.778264 0.266133 S\n0.266132 0.266132 0.778263 S\n",
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"volume": 276.3843188307076,
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"formula_full": "K2 Pt4 S6",
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"spacegroup": 166
},
{
"id": "jvasp-12961",
"created_at": "2022-09-04T14:36:51.880415Z",
"updated_at": "2022-09-04T14:36:51.880445Z",
"structure_string": "Hg4 P6 Cl2\n1.0\n5.949765 0.034833 -0.575766\n-0.750904 5.902292 -0.575766\n0.037260 0.042551 7.765586\nHg P Cl\n4 6 2\ndirect\n0.852518 0.587635 0.659303 Hg\n0.412364 0.147481 0.840697 Hg\n0.587636 0.852518 0.159303 Hg\n0.147482 0.412364 0.340696 Hg\n0.944127 0.822044 0.022604 P\n0.177955 0.055872 0.477395 P\n0.055873 0.177955 0.977396 P\n0.804884 0.195114 0.750000 P\n0.195115 0.804884 0.250000 P\n0.822045 0.944126 0.522604 P\n0.371020 0.628979 0.750000 Cl\n0.628980 0.371020 0.250000 Cl\n",
"nsites": 12,
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"elements": [
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"P",
"Cl"
],
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"density": 6.437395369329215,
"density_atomic": 0.04392399655351262,
"volume": 273.1991836257522,
"volume_molar": 13.710366160928057,
"formula_full": "Hg4 P6 Cl2",
"formula_reduced": "Hg2P3Cl",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.0724438916666663,
"spacegroup": 15
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{
"id": "jvasp-29030",
"created_at": "2022-09-04T14:36:51.791770Z",
"updated_at": "2022-09-04T14:36:51.791789Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.503249 -0.000000 0.000000\n-1.751624 3.033902 -0.000020\n0.000001 -0.000232 37.816482\nTe Mo W Se\n6 2 2 2\ndirect\n0.333336 0.666671 0.331604 Te\n0.666630 0.333258 0.043954 Te\n0.666663 0.333324 0.424985 Te\n0.666643 0.333285 0.140986 Te\n0.666662 0.333322 0.522050 Te\n0.333325 0.666649 0.234078 Te\n0.333303 0.666604 0.092428 Mo\n0.333329 0.666656 0.473523 Mo\n0.666664 0.333327 0.282837 W\n0.666707 0.333413 0.654129 W\n0.333375 0.666750 0.696986 Se\n0.333370 0.666740 0.611190 Se\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.1271709302855415,
"density_atomic": 0.029855721187402765,
"volume": 401.93301393313,
"volume_molar": 20.17080988330292,
"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.306973761111112,
"spacegroup": 156
},
{
"id": "jvasp-13005",
"created_at": "2022-09-04T14:36:59.525323Z",
"updated_at": "2022-09-04T14:36:59.525352Z",
"structure_string": "Cd4 P6 Br2\n1.0\n6.106035 0.001422 -0.737294\n-0.813020 6.051667 -0.737294\n-0.010057 -0.011502 7.604485\nCd P Br\n4 6 2\ndirect\n0.643987 0.350825 0.413091 Cd\n0.350825 0.643987 0.913090 Cd\n0.145516 0.852368 0.500297 Cd\n0.852368 0.145516 0.000297 Cd\n0.944879 0.551443 0.956663 P\n0.551443 0.944879 0.456663 P\n0.680515 0.585434 0.739054 P\n0.585434 0.680515 0.239055 P\n0.815799 0.910913 0.674292 P\n0.910914 0.815799 0.174292 P\n0.123240 0.373083 0.456604 Br\n0.373082 0.123241 0.956603 Br\n",
"nsites": 12,
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"elements": [
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"Br"
],
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"density": 4.701316136569576,
"density_atomic": 0.04271924673686628,
"volume": 280.9038294592428,
"volume_molar": 14.097020008554955,
"formula_full": "Cd4 P6 Br2",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8766250175000001,
"spacegroup": 15
},
{
"id": "jvasp-48135",
"created_at": "2022-09-04T14:36:41.830494Z",
"updated_at": "2022-09-04T14:36:41.830503Z",
"structure_string": "Fe4 O1 F7\n1.0\n-4.807647 -0.059295 0.000000\n0.058702 4.859027 -3.080002\n-0.058702 -4.859027 -3.080002\nFe O F\n4 1 7\ndirect\n0.511738 0.005276 0.494723 Fe\n0.508300 0.504777 0.995222 Fe\n0.989548 0.472884 0.483705 Fe\n0.989548 0.016295 0.027116 Fe\n0.787139 0.147948 0.352052 O\n0.796892 0.655308 0.844691 F\n0.708478 0.153836 0.853430 F\n0.708478 0.646570 0.346163 F\n0.288828 0.843229 0.146847 F\n0.288828 0.353152 0.656771 F\n0.219568 0.354052 0.145947 F\n0.202663 0.846675 0.653324 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.29757579990028,
"density_atomic": 0.0834032707815065,
"volume": 143.87924942939804,
"volume_molar": 7.220509104224873,
"formula_full": "Fe4 O1 F7",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 1.3728881231249996,
"spacegroup": 8
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{
"id": "jvasp-10144",
"created_at": "2022-09-04T14:36:40.205857Z",
"updated_at": "2022-09-04T14:36:40.205884Z",
"structure_string": "Nb2 Ga2 O8\n1.0\n3.838277 0.000000 0.000000\n-1.919138 6.022192 -1.964160\n0.000000 0.012255 6.716261\nNb Ga O\n2 2 8\ndirect\n0.101612 0.207039 0.232201 Nb\n0.894573 0.792960 0.767798 Nb\n0.195126 0.394064 0.816105 Ga\n0.801063 0.605934 0.183894 Ga\n0.861319 0.726451 0.482671 O\n0.134867 0.273548 0.517329 O\n0.943219 0.890254 0.132943 O\n0.052964 0.109744 0.867057 O\n0.257000 0.517811 0.145377 O\n0.739189 0.482188 0.854623 O\n0.358992 0.721798 0.797348 O\n0.637194 0.278201 0.202651 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.845223846452857,
"density_atomic": 0.07725104935113526,
"volume": 155.33769574385272,
"volume_molar": 7.795545575862785,
"formula_full": "Nb2 Ga2 O8",
"formula_reduced": "NbGaO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.3143242875000007,
"spacegroup": 12
},
{
"id": "jvasp-12949",
"created_at": "2022-09-04T14:36:40.416207Z",
"updated_at": "2022-09-04T14:36:40.416232Z",
"structure_string": "K4 Ti2 S6\n1.0\n6.519543 0.058066 0.249040\n0.214506 6.754680 2.313908\n0.090314 -0.011395 7.142661\nK Ti S\n4 2 6\ndirect\n0.720365 0.176096 0.507960 K\n0.220366 0.507960 0.176095 K\n0.779634 0.492041 0.823905 K\n0.279634 0.823906 0.492040 K\n0.750000 0.914773 0.085228 Ti\n0.249999 0.085228 0.914772 Ti\n0.250000 0.351822 0.648178 S\n0.750000 0.648179 0.351822 S\n-0.000149 0.875919 0.844641 S\n0.500149 0.155360 0.124082 S\n0.499851 0.844642 0.875918 S\n0.000149 0.124082 0.155359 S\n",
"nsites": 12,
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"elements": [
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"Ti",
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],
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"density": 2.3471186475258534,
"density_atomic": 0.03815738661371797,
"volume": 314.4869464326962,
"volume_molar": 15.782372155002301,
"formula_full": "K4 Ti2 S6",
"formula_reduced": "K2TiS3",
"formula_anonymous": "AB2C3",
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},
{
"id": "jvasp-42711",
"created_at": "2022-09-04T14:36:49.697950Z",
"updated_at": "2022-09-04T14:36:49.697977Z",
"structure_string": "Fe4 O5 F3\n1.0\n4.589612 -0.220438 -0.000000\n-0.220438 4.589612 0.000000\n0.000000 0.000000 5.748579\nFe O F\n4 5 3\ndirect\n0.009572 0.990427 0.022183 Fe\n0.009572 0.990427 0.477817 Fe\n0.479457 0.520542 0.250000 Fe\n0.506224 0.493775 0.750000 Fe\n0.206309 0.793690 0.250000 O\n0.298516 0.301903 0.002275 O\n0.298516 0.301903 0.497725 O\n0.698096 0.701483 0.002275 O\n0.698096 0.701483 0.497725 O\n0.203035 0.796964 0.750000 F\n0.775731 0.224268 0.250000 F\n0.816869 0.183130 0.750000 F\n",
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"volume": 120.81182238411344,
"volume_molar": 6.062881665577084,
"formula_full": "Fe4 O5 F3",
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"spacegroup": 38
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{
"id": "jvasp-10563",
"created_at": "2022-09-04T14:36:50.958351Z",
"updated_at": "2022-09-04T14:36:50.958373Z",
"structure_string": "Rb2 Hf2 Ag2 Te6\n1.0\n0.000000 8.984213 -0.068332\n4.224207 0.000000 0.000000\n0.000000 -4.056343 -10.118002\nRb Hf Ag Te\n2 2 2 6\ndirect\n0.743767 0.750001 0.711921 Rb\n0.256232 0.250000 0.288079 Rb\n0.696548 0.250000 0.166378 Hf\n0.303451 0.750001 0.833622 Hf\n0.072930 0.250000 0.601827 Ag\n0.927070 0.750001 0.398172 Ag\n0.731606 0.250000 0.435178 Te\n0.904100 0.750001 0.135107 Te\n0.453377 0.750001 0.126274 Te\n0.268393 0.750001 0.564822 Te\n0.546623 0.250000 0.873726 Te\n0.095900 0.250000 0.864892 Te\n",
"nsites": 12,
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],
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"density": 6.506817632412674,
"density_atomic": 0.031155808330680802,
"volume": 385.16092641971204,
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"formula_full": "Rb2 Hf2 Ag2 Te6",
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"spacegroup": 11
},
{
"id": "jvasp-149",
"created_at": "2022-09-04T14:36:48.077046Z",
"updated_at": "2022-09-04T14:36:48.077082Z",
"structure_string": "Tc4 S8\n1.0\n6.419970 0.001940 -0.009854\n3.149870 5.706772 0.034977\n1.585691 2.551710 6.021396\nTc S\n4 8\ndirect\n0.511500 0.285377 0.502457 Tc\n0.488500 0.714622 0.497545 Tc\n0.938183 0.308500 0.509095 Tc\n0.061817 0.691499 0.490907 Tc\n0.321262 0.185127 0.302904 S\n0.678738 0.814872 0.697097 S\n0.857338 0.169853 0.276573 S\n0.142662 0.830146 0.723429 S\n0.361335 0.690045 0.212587 S\n0.638665 0.309954 0.787415 S\n0.824443 0.718166 0.240509 S\n0.175557 0.281832 0.759493 S\n",
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"volume_molar": 11.040993527620056,
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{
"id": "jvasp-28834",
"created_at": "2022-09-04T14:36:43.020665Z",
"updated_at": "2022-09-04T14:36:43.020690Z",
"structure_string": "Te2 W4 S6\n1.0\n3.280900 0.000000 -0.000000\n-1.640450 2.841354 0.000318\n-0.000000 0.003998 41.848615\nTe W S\n2 4 6\ndirect\n0.666859 0.333717 0.423289 Te\n0.666718 0.333433 0.516054 Te\n0.333181 0.666364 0.093739 W\n0.333450 0.666900 0.469672 W\n0.666780 0.333559 0.279475 W\n0.666586 0.333171 0.660021 W\n0.333387 0.666775 0.316411 S\n0.333184 0.666369 0.696848 S\n0.666577 0.333153 0.056904 S\n0.666456 0.332911 0.130635 S\n0.333507 0.667015 0.242585 S\n0.333312 0.666623 0.623116 S\n",
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"density": 5.035192313586658,
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"volume": 390.1210850544929,
"volume_molar": 19.578034063684072,
"formula_full": "Te2 W4 S6",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 4.072706294444444,
"spacegroup": 156
}
]
}