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{
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"results": [
{
"id": "jvasp-14561",
"created_at": "2022-09-04T14:35:53.588792Z",
"updated_at": "2022-09-04T14:35:53.588820Z",
"structure_string": "Ca1 Ga4\n1.0\n4.107404 -0.003511 1.510653\n-0.514661 4.075034 1.510653\n0.020532 0.023267 6.123421\nCa Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.404772 0.404772 0.230682 Ga\n0.595227 0.595227 0.769317 Ga\n0.232526 0.767473 0.500000 Ga\n0.767472 0.232527 0.500000 Ga\n",
"nsites": 5,
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"elements": [
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{
"id": "jvasp-91340",
"created_at": "2022-09-04T14:35:53.678228Z",
"updated_at": "2022-09-04T14:35:53.678258Z",
"structure_string": "Cu8 P28\n1.0\n7.091530 0.000000 1.825973\n3.325454 6.320352 1.768609\n-0.000393 0.009581 14.685194\nCu P\n8 28\ndirect\n0.965068 0.717455 0.352409 Cu\n0.281186 0.010140 0.427489 Cu\n0.718815 0.989859 0.572511 Cu\n0.383899 0.437684 0.794518 Cu\n0.034933 0.282545 0.647591 Cu\n0.156337 0.654586 0.032740 Cu\n0.843663 0.345414 0.967260 Cu\n0.616101 0.562316 0.205482 Cu\n0.224003 0.064373 0.171153 P\n0.357059 0.834677 0.980627 P\n0.775997 0.935627 0.828846 P\n0.540471 0.064373 0.171153 P\n0.764688 0.542240 0.421650 P\n0.728578 0.457760 0.578350 P\n0.235312 0.457760 0.578350 P\n0.271422 0.542240 0.421650 P\n0.172364 0.165322 0.019373 P\n0.459529 0.935627 0.828846 P\n0.958586 0.221501 0.377291 P\n0.471332 0.702313 0.355023 P\n0.557377 0.778499 0.622709 P\n0.041415 0.778499 0.622709 P\n0.442623 0.221501 0.377291 P\n0.970806 0.364972 0.223316 P\n0.559096 0.635027 0.776683 P\n0.029194 0.635027 0.776683 P\n0.642941 0.165322 0.019373 P\n0.440904 0.364972 0.223316 P\n0.224416 0.957888 0.593280 P\n0.895019 0.412872 0.797090 P\n0.104981 0.587128 0.202910 P\n0.653700 0.649793 0.042807 P\n0.346301 0.350207 0.957193 P\n0.528668 0.297686 0.644977 P\n0.775584 0.042112 0.406720 P\n0.827636 0.834677 0.980627 P\n",
"nsites": 36,
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"elements": [
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"P"
],
"chemical_system": "Cu-P",
"density": 3.4707936998403586,
"density_atomic": 0.054699015799148036,
"volume": 658.147125209531,
"volume_molar": 11.00959619111428,
"formula_full": "Cu8 P28",
"formula_reduced": "Cu2P7",
"formula_anonymous": "A2B7",
"energy_above_hull": 2.6148443777777777,
"spacegroup": 12
},
{
"id": "jvasp-90576",
"created_at": "2022-09-04T14:35:53.707206Z",
"updated_at": "2022-09-04T14:35:53.707237Z",
"structure_string": "Mg4 Zn4\n1.0\n10.243286 0.000000 0.759635\n0.000000 3.075100 0.000000\n-1.941929 0.000000 4.463667\nMg Zn\n4 4\ndirect\n0.608973 0.500000 0.820704 Mg\n0.891027 0.000000 0.179295 Mg\n0.108973 0.000000 0.820704 Mg\n0.391027 0.500000 0.179296 Mg\n0.856400 0.500000 0.663085 Zn\n0.643600 0.000000 0.336914 Zn\n0.356400 0.000000 0.663086 Zn\n0.143600 0.500000 0.336914 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Zn",
"density": 4.105712559904451,
"density_atomic": 0.055120001258196105,
"volume": 145.13787767394933,
"volume_molar": 10.925509112002304,
"formula_full": "Mg4 Zn4",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy_above_hull": 0.5247708823529411,
"spacegroup": 12
},
{
"id": "jvasp-86095",
"created_at": "2022-09-04T14:35:53.815268Z",
"updated_at": "2022-09-04T14:35:53.815284Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n6.368219 0.039202 1.932702\n2.754581 5.741780 1.932702\n-0.036506 -0.023132 9.833210\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.397298 0.397299 0.829108 Rb\n0.602701 0.602701 0.170891 Rb\n0.866065 0.866065 0.400907 Hg\n0.133934 0.133935 0.599093 Hg\n0.000000 0.000000 0.000000 Pd\n0.085096 0.085097 0.305975 Cl\n0.106689 0.623952 0.134375 Cl\n0.647877 0.647877 0.503505 Cl\n0.376047 0.893311 0.865624 Cl\n0.352122 0.352123 0.496495 Cl\n0.623952 0.106689 0.134375 Cl\n0.893310 0.376048 0.865624 Cl\n0.914903 0.914904 0.694024 Cl\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Hg",
"Pd",
"Cl"
],
"chemical_system": "Cl-Hg-Pd-Rb",
"density": 4.44977681544209,
"density_atomic": 0.03620640177073382,
"volume": 359.0525256367258,
"volume_molar": 16.63280653552209,
"formula_full": "Rb2 Hg2 Pd1 Cl8",
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"formula_anonymous": "AB2C2D8",
"energy_above_hull": 4.615384615429263e-06,
"spacegroup": 12
},
{
"id": "jvasp-86371",
"created_at": "2022-09-04T14:35:53.864086Z",
"updated_at": "2022-09-04T14:35:53.864103Z",
"structure_string": "Al5 Cu5\n1.0\n3.885560 -0.000000 1.321915\n1.273200 5.713218 2.629084\n-0.012093 -0.005534 6.407001\nAl Cu\n5 5\ndirect\n0.500000 0.500001 0.500000 Al\n0.844594 0.461469 0.849344 Al\n0.155407 0.538532 0.150656 Al\n0.622010 0.995889 0.760091 Al\n0.377990 0.004112 0.239908 Al\n0.000000 0.000000 0.000000 Cu\n0.741941 0.244082 0.272037 Cu\n0.258060 0.755919 0.727962 Cu\n0.891032 0.772657 0.445279 Cu\n0.108969 0.227344 0.554720 Cu\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"Cu"
],
"chemical_system": "Al-Cu",
"density": 5.279438742420252,
"density_atomic": 0.0702405560635431,
"volume": 142.36789342831375,
"volume_molar": 8.573594939299845,
"formula_full": "Al5 Cu5",
"formula_reduced": "AlCu",
"formula_anonymous": "AB",
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"spacegroup": 12
},
{
"id": "jvasp-18620",
"created_at": "2022-09-04T14:35:53.945816Z",
"updated_at": "2022-09-04T14:35:53.945846Z",
"structure_string": "Mn2 Au5\n1.0\n3.884309 0.000000 -0.000000\n-1.942155 4.590713 -0.582905\n-0.000000 0.054299 6.658747\nMn Au\n2 5\ndirect\n0.576135 0.152268 0.718546 Mn\n0.423864 0.847731 0.281454 Mn\n0.863286 0.726574 0.566659 Au\n0.714138 0.428277 0.145935 Au\n0.285861 0.571723 0.854065 Au\n0.136713 0.273426 0.433341 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Au-Mn",
"density": 15.293676075775942,
"density_atomic": 0.058892795159835455,
"volume": 118.86004019680084,
"volume_molar": 10.225598468634184,
"formula_full": "Mn2 Au5",
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"formula_anonymous": "A2B5",
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"spacegroup": 12
},
{
"id": "jvasp-48280",
"created_at": "2022-09-04T14:35:53.980678Z",
"updated_at": "2022-09-04T14:35:53.980702Z",
"structure_string": "Li3 Mn4 O8\n1.0\n2.644416 -3.044373 4.032507\n-2.660492 3.053613 4.050035\n-3.345269 -2.906121 4.043642\nLi Mn O\n3 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.499999 Li\n0.500000 0.500000 -0.000001 Li\n-0.000000 0.499999 0.500000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000001 Mn\n0.257398 0.779974 0.991361 O\n0.257398 0.228665 0.991361 O\n0.262838 0.780226 0.439546 O\n0.232499 0.256929 0.486141 O\n0.767501 0.743071 0.513858 O\n0.737163 0.219774 0.560453 O\n0.742603 0.771335 0.008638 O\n0.742603 0.220026 0.008638 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.23128855936832,
"density_atomic": 0.10370372943221648,
"volume": 144.6428212574978,
"volume_molar": 5.80706286357448,
"formula_full": "Li3 Mn4 O8",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy_above_hull": 3.0432137977011493,
"spacegroup": 12
},
{
"id": "jvasp-87874",
"created_at": "2022-09-04T14:35:54.245133Z",
"updated_at": "2022-09-04T14:35:54.245143Z",
"structure_string": "Na1 Zr2 Ti1 F11\n1.0\n5.365721 0.010567 2.038666\n1.007227 5.270347 2.038666\n0.001259 0.001043 7.854119\nNa Zr Ti F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.503148 0.503148 0.766542 Zr\n0.496852 0.496853 0.233458 Zr\n0.000000 -0.000000 0.500000 Ti\n0.808615 0.216991 0.690446 F\n0.783009 0.191385 0.309554 F\n0.191385 0.783009 0.309554 F\n0.216992 0.808615 0.690446 F\n0.500000 0.500000 0.500000 F\n0.328505 0.671496 0.000000 F\n0.671495 0.328505 0.000000 F\n0.247652 0.247652 0.356407 F\n0.752348 0.752348 0.643593 F\n0.263686 0.263685 0.892056 F\n0.736315 0.736316 0.107945 F\n",
"nsites": 15,
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"elements": [
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"Zr",
"Ti",
"F"
],
"chemical_system": "F-Na-Ti-Zr",
"density": 3.4578346230178347,
"density_atomic": 0.06756697988829587,
"volume": 222.00193089580938,
"volume_molar": 8.91284584564238,
"formula_full": "Na1 Zr2 Ti1 F11",
"formula_reduced": "NaZr2TiF11",
"formula_anonymous": "ABC2D11",
"energy_above_hull": 0.5976006293888894,
"spacegroup": 12
},
{
"id": "jvasp-97414",
"created_at": "2022-09-04T14:35:54.203921Z",
"updated_at": "2022-09-04T14:35:54.203948Z",
"structure_string": "Tb6 Si4 Cl10 O12\n1.0\n7.320859 0.009340 1.217662\n-0.023964 7.320826 1.217662\n0.007561 0.007596 11.673761\nTb Si Cl O\n6 4 10 12\ndirect\n0.918801 0.414194 0.332095 Tb\n0.081200 0.585807 0.667904 Tb\n0.500000 0.000000 -0.000000 Tb\n0.414194 0.918801 0.332095 Tb\n0.000000 0.500000 -0.000000 Tb\n0.585806 0.081200 0.667904 Tb\n0.890431 0.182938 0.854838 Si\n0.109569 0.817063 0.145161 Si\n0.182937 0.890432 0.854838 Si\n0.817063 0.109569 0.145161 Si\n0.317258 0.894734 0.579180 Cl\n0.616634 0.616635 0.359437 Cl\n0.681946 0.681946 0.003741 Cl\n0.682743 0.105267 0.420819 Cl\n0.894733 0.317258 0.579180 Cl\n0.105267 0.682743 0.420819 Cl\n0.765263 0.765264 0.669543 Cl\n0.318054 0.318055 0.996258 Cl\n0.234737 0.234737 0.330457 Cl\n0.383366 0.383367 0.640562 Cl\n0.048420 0.048421 0.802811 O\n0.044141 0.605589 0.172395 O\n0.605588 0.044141 0.172395 O\n0.859207 0.140793 -0.000000 O\n0.955859 0.394412 0.827605 O\n0.951580 0.951581 0.197188 O\n0.394412 0.955860 0.827605 O\n0.692017 0.133296 0.827420 O\n0.133296 0.692018 0.827420 O\n0.866704 0.307983 0.172580 O\n0.307984 0.866705 0.172580 O\n0.140793 0.859208 -0.000000 O\n",
"nsites": 32,
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"elements": [
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"Cl",
"O"
],
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"density": 4.280412202080487,
"density_atomic": 0.05115747878982577,
"volume": 625.5194891731877,
"volume_molar": 11.771770037263227,
"formula_full": "Tb6 Si4 Cl10 O12",
"formula_reduced": "Tb3Si2Cl5O6",
"formula_anonymous": "A2B3C5D6",
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"spacegroup": 12
},
{
"id": "jvasp-43810",
"created_at": "2022-09-04T14:35:54.484790Z",
"updated_at": "2022-09-04T14:35:54.484827Z",
"structure_string": "Li2 Fe2 F8\n1.0\n-3.883309 -0.001926 0.000706\n1.937138 6.100513 0.036695\n-0.000428 -1.859787 -6.518170\nLi Fe F\n2 2 8\ndirect\n0.904633 0.814507 0.810557 Li\n0.088311 0.181348 0.191680 Li\n0.802910 0.610872 0.235645 Fe\n0.190063 0.384988 0.766596 Fe\n0.926374 0.857990 0.121702 F\n0.867676 0.740537 0.511693 F\n0.278414 0.561861 0.165942 F\n0.348551 0.702241 0.795789 F\n0.644403 0.293616 0.206442 F\n0.714544 0.433994 0.836277 F\n0.125306 0.255318 0.490545 F\n0.066573 0.137867 0.880532 F\n",
"nsites": 12,
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"elements": [
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"F"
],
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"density": 2.9904218017159283,
"density_atomic": 0.07785901977064559,
"volume": 154.12472485974246,
"volume_molar": 7.734673230847003,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-86101",
"created_at": "2022-09-04T14:35:54.599522Z",
"updated_at": "2022-09-04T14:35:54.599546Z",
"structure_string": "Cr1 Fe2 Se4\n1.0\n3.256239 0.000202 -0.895657\n-0.735317 5.519786 -2.675336\n0.046555 -0.003896 6.538066\nCr Fe Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.258616 0.308829 0.517267 Fe\n0.741381 0.691171 0.482732 Fe\n0.637161 0.974338 0.274225 Se\n0.891338 0.557402 0.782689 Se\n0.108659 0.442598 0.217310 Se\n0.362837 0.025662 0.725774 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.764799737347002,
"density_atomic": 0.05946913707494783,
"volume": 117.70811456668746,
"volume_molar": 10.12649763592569,
"formula_full": "Cr1 Fe2 Se4",
"formula_reduced": "Cr(FeSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7709945523809525,
"spacegroup": 12
},
{
"id": "jvasp-3102",
"created_at": "2022-09-04T14:35:54.895928Z",
"updated_at": "2022-09-04T14:35:54.895946Z",
"structure_string": "K2 C1 N2\n1.0\n3.932310 0.005444 0.929309\n-0.157169 3.929171 0.929309\n-0.017140 -0.017863 5.770450\nK C N\n2 1 2\ndirect\n0.675871 0.675871 0.710972 K\n0.324129 0.324129 0.289029 K\n0.000000 0.000000 0.000000 C\n0.839492 0.839491 0.203629 N\n0.160508 0.160508 0.796372 N\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "C-K-N",
"density": 2.1984955820785284,
"density_atomic": 0.05599548074106469,
"volume": 89.2929203183573,
"volume_molar": 10.754690700572235,
"formula_full": "K2 C1 N2",
"formula_reduced": "K2CN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.9625985000000004,
"spacegroup": 12
}
]
}