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{
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{
"id": "jvasp-111725",
"created_at": "2022-09-04T14:38:41.646876Z",
"updated_at": "2022-09-04T14:38:41.646901Z",
"structure_string": "V2 Fe2 Pb1 O8 F2\n1.0\n5.061869 0.031769 1.841515\n1.559366 4.815798 1.841515\n-0.153261 -0.112206 7.778642\nV Fe Pb O F\n2 2 1 8 2\ndirect\n0.559879 0.559878 0.250672 V\n0.440123 0.440122 0.749328 V\n0.500000 -0.000000 0.500000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Pb\n0.670409 0.670408 0.405128 O\n0.329592 0.329592 0.594872 O\n0.302058 0.302057 0.965881 O\n0.697943 0.697943 0.034119 O\n0.682979 0.198124 0.281007 O\n0.317023 0.801876 0.718993 O\n0.801877 0.317021 0.718993 O\n0.198124 0.682978 0.281007 O\n0.832311 0.832311 0.591619 F\n0.167690 0.167689 0.408381 F\n",
"nsites": 15,
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"density_atomic": 0.07840757133568696,
"volume": 191.3080553889417,
"volume_molar": 7.680560253827223,
"formula_full": "V2 Fe2 Pb1 O8 F2",
"formula_reduced": "V2Fe2Pb(O4F)2",
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{
"id": "jvasp-51818",
"created_at": "2022-09-04T14:37:06.634352Z",
"updated_at": "2022-09-04T14:37:06.634381Z",
"structure_string": "Ba1 Co2 P2 H2 O9\n1.0\n4.617640 2.449512 -0.145601\n-4.617640 2.449512 0.145601\n-0.006953 0.000000 8.331377\nBa Co P H O\n1 2 2 2 9\ndirect\n0.229399 0.229399 0.500000 Ba\n0.503269 0.835234 0.854759 Co\n0.835235 0.503268 0.145241 Co\n0.890813 0.581964 0.761408 P\n0.581964 0.890813 0.238593 P\n0.215185 0.337081 0.066893 H\n0.337082 0.215185 0.933107 H\n0.392562 0.392562 -0.000000 O\n0.679541 0.046757 0.066788 O\n0.046757 0.679541 0.933213 O\n0.781023 0.795930 0.710139 O\n0.795930 0.781022 0.289861 O\n0.153243 0.643052 0.652279 O\n0.643053 0.153243 0.347722 O\n0.605445 0.246696 0.754754 O\n0.246696 0.605445 0.245246 O\n",
"nsites": 16,
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"elements": [
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"Co",
"P",
"H",
"O"
],
"chemical_system": "Ba-Co-H-O-P",
"density": 4.080722625805026,
"density_atomic": 0.08489556160500611,
"volume": 188.4668608995516,
"volume_molar": 7.09358728082775,
"formula_full": "Ba1 Co2 P2 H2 O9",
"formula_reduced": "BaCo2P2H2O9",
"formula_anonymous": "AB2C2D2E9",
"energy_above_hull": 2.9319856418750003,
"spacegroup": 5
},
{
"id": "jvasp-100633",
"created_at": "2022-09-04T14:37:07.706701Z",
"updated_at": "2022-09-04T14:37:07.706721Z",
"structure_string": "V1 Cu3 Se2 S2\n1.0\n5.504726 -0.039235 0.000000\n-0.149407 5.502837 0.000000\n0.000000 0.000000 5.496919\nV Cu Se S\n1 3 2 2\ndirect\n0.000000 0.000000 0.000425 V\n0.500000 0.000000 0.011215 Cu\n-0.000000 0.500000 0.011215 Cu\n0.000000 0.000000 0.494073 Cu\n0.745504 0.745505 0.754313 Se\n0.254496 0.254497 0.754313 Se\n0.229048 0.770952 0.237223 S\n0.770952 0.229049 0.237223 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Cu",
"Se",
"S"
],
"chemical_system": "Cu-S-Se-V",
"density": 4.624475877117183,
"density_atomic": 0.04805431006068119,
"volume": 166.4783031927396,
"volume_molar": 12.53194719140794,
"formula_full": "V1 Cu3 Se2 S2",
"formula_reduced": "VCu3(SeS)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.3368202854166666,
"spacegroup": 35
},
{
"id": "jvasp-60699",
"created_at": "2022-09-04T14:37:06.734077Z",
"updated_at": "2022-09-04T14:37:06.734102Z",
"structure_string": "Co2 Sb4 Br4 O6\n1.0\n5.255174 -0.022902 0.030896\n0.992398 8.015466 0.061895\n1.123839 0.250242 7.875437\nCo Sb Br O\n2 4 4 6\ndirect\n0.528607 0.286518 0.483170 Co\n0.471392 0.713482 0.516830 Co\n0.100580 0.033715 0.299423 Sb\n0.073935 0.481887 0.291736 Sb\n0.899419 0.966285 0.700577 Sb\n0.926065 0.518113 0.708264 Sb\n0.649150 0.788383 0.213056 Br\n0.350849 0.211617 0.786945 Br\n0.752465 0.305424 0.124004 Br\n0.247535 0.694577 0.875997 Br\n0.216653 0.914011 0.517692 O\n0.770059 0.752700 0.637586 O\n0.765295 0.465805 0.484864 O\n0.234705 0.534195 0.515137 O\n0.783346 0.085989 0.482308 O\n0.229941 0.247301 0.362414 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Co",
"Sb",
"Br",
"O"
],
"chemical_system": "Br-Co-O-Sb",
"density": 5.1110279380061945,
"density_atomic": 0.04825675722302385,
"volume": 331.5597839708595,
"volume_molar": 12.479373058923173,
"formula_full": "Co2 Sb4 Br4 O6",
"formula_reduced": "CoSb2Br2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.84456897625,
"spacegroup": 2
},
{
"id": "jvasp-33602",
"created_at": "2022-09-04T14:38:02.073715Z",
"updated_at": "2022-09-04T14:38:02.073742Z",
"structure_string": "Mo2 H4 Cl4 O6\n1.0\n9.110781 0.000000 0.000000\n0.000000 3.884234 0.000000\n0.000000 0.000000 6.915652\nMo H Cl O\n2 4 4 6\ndirect\n0.500000 0.697080 0.810383 Mo\n0.000000 0.302919 0.310383 Mo\n0.587128 0.834384 0.409546 H\n0.412872 0.834384 0.409546 H\n0.912872 0.165615 0.909546 H\n0.087128 0.165615 0.909546 H\n0.751374 0.771614 0.749959 Cl\n0.248626 0.771614 0.749959 Cl\n0.748626 0.228385 0.249959 Cl\n0.251374 0.228385 0.249959 Cl\n0.500000 0.753649 0.480108 O\n0.000000 0.246350 0.980107 O\n0.500000 0.742368 0.052691 O\n0.000000 0.257631 0.552691 O\n0.500000 0.248815 0.780607 O\n0.000000 0.751184 0.280607 O\n",
"nsites": 16,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mo-O",
"density": 2.942825988566566,
"density_atomic": 0.06537713106610823,
"volume": 244.7338960747769,
"volume_molar": 9.211387318159488,
"formula_full": "Mo2 H4 Cl4 O6",
"formula_reduced": "MoH2Cl2O3",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 31
},
{
"id": "jvasp-99290",
"created_at": "2022-09-04T14:37:46.688136Z",
"updated_at": "2022-09-04T14:37:46.688153Z",
"structure_string": "K12 V4 S8 O8\n1.0\n7.310451 0.000000 0.000000\n0.000000 9.520420 -4.319170\n0.000000 -0.054606 10.806155\nK V S O\n12 4 8 8\ndirect\n0.258340 0.054482 0.116788 K\n0.131481 0.320042 0.839947 K\n0.741659 0.945517 0.883212 K\n0.241660 0.554482 0.616788 K\n0.868519 0.679958 0.160053 K\n0.276258 0.439249 0.213058 K\n0.631481 0.179958 0.660053 K\n0.776258 0.060751 0.286942 K\n0.723742 0.560750 0.786942 K\n0.223742 0.939249 0.713058 K\n0.758340 0.445518 0.383212 K\n0.368519 0.820042 0.339947 K\n0.698211 0.338660 0.029663 V\n0.801789 0.838660 0.529663 V\n0.301789 0.661339 0.970337 V\n0.198211 0.161340 0.470337 V\n0.078549 0.767708 0.908533 S\n0.921451 0.232292 0.091468 S\n0.964000 0.307178 0.555733 S\n0.578549 0.732291 0.591468 S\n0.036000 0.692822 0.444268 S\n0.421451 0.267708 0.408532 S\n0.536000 0.807178 0.055732 S\n0.464000 0.192821 0.944268 S\n0.871169 0.979022 0.670336 O\n0.717208 0.893460 0.414040 O\n0.371169 0.520977 0.829664 O\n0.217208 0.606540 0.085960 O\n0.782792 0.393460 0.914040 O\n0.128831 0.020978 0.329664 O\n0.282792 0.106540 0.585960 O\n0.628831 0.479022 0.170336 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"V",
"S",
"O"
],
"chemical_system": "K-O-S-V",
"density": 2.340122949375352,
"density_atomic": 0.04264570314614724,
"volume": 750.368680528861,
"volume_molar": 14.12133067512585,
"formula_full": "K12 V4 S8 O8",
"formula_reduced": "K3V(SO)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.24835315,
"spacegroup": 14
},
{
"id": "jvasp-29543",
"created_at": "2022-09-04T14:38:01.590556Z",
"updated_at": "2022-09-04T14:38:01.590583Z",
"structure_string": "Cd2 Sb4 Se6 Br4\n1.0\n4.028155 -0.000000 0.700091\n1.297396 9.728539 4.473659\n0.025315 -0.011317 11.792903\nCd Sb Se Br\n2 4 6 4\ndirect\n0.350683 0.846438 0.452196 Cd\n0.649318 0.153562 0.547803 Cd\n0.046400 0.688081 0.219121 Sb\n0.953601 0.311919 0.780879 Sb\n0.704923 0.683667 0.906487 Sb\n0.295078 0.316333 0.093513 Sb\n0.460656 0.864109 0.214582 Se\n0.900274 0.172034 0.027421 Se\n0.539345 0.135891 0.785417 Se\n0.678201 0.503410 0.140192 Se\n0.099727 0.827966 0.972579 Se\n0.321800 0.496590 0.859808 Se\n0.101987 0.342103 0.453922 Br\n0.898014 0.657897 0.546078 Br\n0.213496 0.923419 0.649590 Br\n0.786505 0.076581 0.350410 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Cd-Sb-Se",
"density": 5.408287678178538,
"density_atomic": 0.034619875054783415,
"volume": 462.16226877425675,
"volume_molar": 17.395038978247044,
"formula_full": "Cd2 Sb4 Se6 Br4",
"formula_reduced": "CdSb2Se3Br2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.7118487825000002,
"spacegroup": 12
},
{
"id": "jvasp-109748",
"created_at": "2022-09-04T14:38:09.701092Z",
"updated_at": "2022-09-04T14:38:09.701120Z",
"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n6.250855 -0.050212 2.939868\n3.357866 5.272613 2.939868\n0.029251 0.015898 5.896301\nGa Ag Se S\n2 2 3 1\ndirect\n0.753200 0.498214 0.625938 Ga\n0.501786 0.246801 0.374062 Ga\n0.233085 0.989248 0.194370 Ag\n0.010752 0.766915 0.805630 Ag\n0.860366 0.139635 -0.000000 Se\n0.596326 0.879677 0.741135 Se\n0.120324 0.403675 0.258865 Se\n0.434167 0.565834 0.500000 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Ga-S-Se",
"density": 5.3220836318955485,
"density_atomic": 0.041081787825809825,
"volume": 194.73349197753177,
"volume_molar": 14.658906242187838,
"formula_full": "Ga2 Ag2 Se3 S1",
"formula_reduced": "Ga2Ag2Se3S",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.61810740875,
"spacegroup": 5
},
{
"id": "jvasp-108734",
"created_at": "2022-09-04T14:38:19.160571Z",
"updated_at": "2022-09-04T14:38:19.160601Z",
"structure_string": "Ta1 Tl3 Se2 S2\n1.0\n6.513932 0.165117 4.361279\n3.372008 5.641188 2.284049\n-0.057927 0.100961 6.645328\nTa Tl Se S\n1 3 2 2\ndirect\n0.010647 -0.010647 -0.010647 Ta\n0.463104 0.036896 0.036896 Tl\n0.963104 0.536896 0.536896 Tl\n0.518397 0.481603 0.481603 Tl\n0.006411 0.640551 -0.006411 Se\n0.359449 -0.006411 0.640551 Se\n0.011084 -0.011084 0.332199 S\n0.667800 0.332200 -0.011084 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.976069720490648,
"density_atomic": 0.03307461741274412,
"volume": 241.87732544768565,
"volume_molar": 18.207741256228662,
"formula_full": "Ta1 Tl3 Se2 S2",
"formula_reduced": "TaTl3(SeS)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.5666642166666669,
"spacegroup": 42
},
{
"id": "jvasp-43005",
"created_at": "2022-09-04T14:38:13.128885Z",
"updated_at": "2022-09-04T14:38:13.128925Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n3.749176 0.000000 0.000000\n-1.874588 4.760174 0.000000\n0.000000 -0.000000 10.310454\nLi Fe O F\n2 4 4 6\ndirect\n0.173514 0.347028 0.250000 Li\n0.826486 0.652971 0.750000 Li\n0.156643 0.313286 0.559487 Fe\n0.156643 0.313286 0.940513 Fe\n0.843357 0.686713 0.059487 Fe\n0.843357 0.686713 0.440513 Fe\n0.321199 0.642397 0.444341 O\n0.321199 0.642397 0.055659 O\n0.678801 0.357602 0.944341 O\n0.678801 0.357602 0.555659 O\n0.037604 0.075206 0.118658 F\n0.037604 0.075206 0.381341 F\n0.244864 0.489728 0.750000 F\n0.755136 0.510271 0.250000 F\n0.962397 0.924793 0.618658 F\n0.962397 0.924793 0.881341 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 3.7473332235687398,
"density_atomic": 0.08695279320436612,
"volume": 184.00788991786638,
"volume_molar": 6.925758837724851,
"formula_full": "Li2 Fe4 O4 F6",
"formula_reduced": "LiFe2O2F3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.4848861059375,
"spacegroup": 63
},
{
"id": "jvasp-122486",
"created_at": "2022-09-04T14:38:50.603324Z",
"updated_at": "2022-09-04T14:38:50.603361Z",
"structure_string": "Cu6 P2 Se4 S4\n1.0\n6.302642 0.000000 0.000000\n0.000000 6.574427 0.000000\n0.000000 0.000000 7.417512\nCu P Se S\n6 2 4 4\ndirect\n0.528350 0.826891 0.500000 Cu\n0.028351 0.173109 -0.000000 Cu\n0.487602 0.339711 0.246946 Cu\n0.487602 0.339711 0.753054 Cu\n0.987601 0.660289 0.253054 Cu\n0.987601 0.660289 0.746946 Cu\n0.018751 0.181393 0.500000 P\n0.518751 0.818607 -0.000000 P\n0.655585 0.174936 0.500000 Se\n0.155585 0.825065 -0.000000 Se\n0.141616 0.855309 0.500000 Se\n0.641616 0.144691 -0.000000 Se\n0.128247 0.339733 0.264274 S\n0.128247 0.339733 0.735726 S\n0.628246 0.660267 0.235726 S\n0.628246 0.660267 0.764274 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "Cu-P-S-Se",
"density": 4.793936625719359,
"density_atomic": 0.0520572447522817,
"volume": 307.3539538278908,
"volume_molar": 11.568304831838121,
"formula_full": "Cu6 P2 Se4 S4",
"formula_reduced": "Cu3P(SeS)2",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 31
},
{
"id": "jvasp-48825",
"created_at": "2022-09-04T14:36:00.830248Z",
"updated_at": "2022-09-04T14:36:00.830275Z",
"structure_string": "Li6 Ni2 O4 F4\n1.0\n0.000000 4.933405 0.004296\n5.821709 0.000000 0.000000\n0.000000 -1.500879 -4.720289\nLi Ni O F\n6 2 4 4\ndirect\n0.250000 0.117486 0.500000 Li\n0.250000 0.634193 0.500000 Li\n0.250000 0.366627 -0.000000 Li\n0.750000 0.365807 0.499999 Li\n0.750000 0.882514 0.499999 Li\n0.750000 0.633373 -0.000001 Li\n0.250000 0.889540 -0.000000 Ni\n0.750000 0.110460 -0.000001 Ni\n0.013972 0.886636 0.229787 O\n0.486028 0.886636 0.770213 O\n0.513972 0.113364 0.229787 O\n0.986029 0.113364 0.770212 O\n-0.000946 0.618802 0.746783 F\n0.499054 0.381198 0.746782 F\n0.500947 0.618802 0.253217 F\n0.000946 0.381198 0.253217 F\n",
"nsites": 16,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.663612866591313,
"density_atomic": 0.11805228442381153,
"volume": 135.5331671732796,
"volume_molar": 5.101248814788132,
"formula_full": "Li6 Ni2 O4 F4",
"formula_reduced": "Li3Ni(OF)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.8378849956250001,
"spacegroup": 13
}
]
}