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{
"id": "jvasp-85958",
"created_at": "2022-09-04T14:36:20.024914Z",
"updated_at": "2022-09-04T14:36:20.024943Z",
"structure_string": "Cu2 Bi4 O8\n1.0\n4.997565 0.000000 2.421270\n2.498783 6.249322 1.210633\n-0.225998 -0.000000 6.834654\nCu Bi O\n2 4 8\ndirect\n0.680076 -0.000000 0.000000 Cu\n0.180032 -0.000000 0.000000 Cu\n0.656222 0.500054 0.164250 Bi\n0.820472 0.835750 0.500054 Bi\n0.156277 0.164250 0.499946 Bi\n0.320526 0.499946 0.835750 Bi\n0.763786 0.091567 0.704285 O\n0.355323 0.908497 0.704273 O\n0.559639 0.908433 0.295715 O\n0.468071 0.295715 0.091567 O\n0.059597 0.295727 0.908496 O\n0.968093 0.091503 0.295727 O\n0.855354 0.704285 0.908433 O\n0.263820 0.704273 0.091503 O\n",
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{
"id": "jvasp-48235",
"created_at": "2022-09-04T14:36:10.060577Z",
"updated_at": "2022-09-04T14:36:10.060602Z",
"structure_string": "Li2 Mn3 Sb1 O8\n1.0\n5.939349 0.011076 -0.002529\n0.000556 5.932936 0.047633\n-2.965323 -2.758085 4.409937\nLi Mn Sb O\n2 3 1 8\ndirect\n0.500027 0.000041 0.500041 Li\n0.000026 0.000077 0.500050 Li\n0.500000 -0.000020 0.000001 Mn\n0.499979 0.499991 0.499964 Mn\n-0.000037 0.499996 0.499924 Mn\n0.000000 -0.000035 -0.000001 Sb\n0.294230 0.752609 0.564598 O\n0.268862 0.790270 0.020085 O\n0.763444 0.802119 0.042324 O\n0.241102 0.256071 0.459268 O\n0.758885 0.743928 0.540725 O\n0.236561 0.197862 0.957703 O\n0.731157 0.209701 0.979923 O\n0.705771 0.247391 0.435396 O\n",
"nsites": 14,
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],
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"density_atomic": 0.08966852955284754,
"volume": 156.13058527684322,
"volume_molar": 6.7160025819880955,
"formula_full": "Li2 Mn3 Sb1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 2
},
{
"id": "jvasp-44532",
"created_at": "2022-09-04T14:36:18.653142Z",
"updated_at": "2022-09-04T14:36:18.653164Z",
"structure_string": "Li2 Mn3 Sn1 O8\n1.0\n6.065696 0.178763 0.126404\n3.187661 5.163665 0.126404\n3.187661 1.840396 4.826216\nLi Mn Sn O\n2 3 1 8\ndirect\n0.121025 0.121025 0.121025 Li\n0.878975 0.878976 0.878974 Li\n-0.000001 0.500001 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 -0.000001 Mn\n0.500000 0.500001 0.499999 Sn\n0.265853 0.265853 0.265852 O\n0.251672 0.251673 0.716759 O\n0.251672 0.716760 0.251672 O\n0.716760 0.251672 0.251672 O\n0.283240 0.748329 0.748327 O\n0.748328 0.283242 0.748327 O\n0.748328 0.748329 0.283240 O\n0.734147 0.734148 0.734146 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.847132647669336,
"density_atomic": 0.09606495742530095,
"volume": 145.73472341239776,
"volume_molar": 6.268821557208049,
"formula_full": "Li2 Mn3 Sn1 O8",
"formula_reduced": "Li2Mn3SnO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.8463315302955667,
"spacegroup": 166
},
{
"id": "jvasp-43290",
"created_at": "2022-09-04T14:36:10.065379Z",
"updated_at": "2022-09-04T14:36:10.065398Z",
"structure_string": "Li2 Ni3 Sn1 O8\n1.0\n5.967953 0.087227 0.061680\n3.059518 5.124785 0.061680\n3.059518 1.766414 4.811134\nLi Ni Sn O\n2 3 1 8\ndirect\n0.118311 0.118311 0.118311 Li\n0.881690 0.881688 0.881689 Li\n0.000001 0.499999 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500001 0.500000 0.500000 Sn\n0.265141 0.265140 0.265140 O\n0.252109 0.252108 0.714329 O\n0.252109 0.714328 0.252108 O\n0.714329 0.252108 0.252108 O\n0.285672 0.747891 0.747891 O\n0.747892 0.285671 0.747891 O\n0.747892 0.747891 0.285671 O\n0.734860 0.734859 0.734859 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 5.014735227001023,
"density_atomic": 0.0968224740161363,
"volume": 144.5945287213667,
"volume_molar": 6.219775750613807,
"formula_full": "Li2 Ni3 Sn1 O8",
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"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.036356921428572,
"spacegroup": 166
},
{
"id": "jvasp-10359",
"created_at": "2022-09-04T14:36:34.859429Z",
"updated_at": "2022-09-04T14:36:34.859462Z",
"structure_string": "Bi4 O10\n1.0\n10.083326 0.000000 0.000000\n0.000000 5.553368 -2.134861\n0.000000 0.000000 4.269722\nBi O\n4 10\ndirect\n0.188096 0.773531 0.886765 Bi\n0.311904 0.226469 0.613235 Bi\n0.688096 0.226469 0.613235 Bi\n0.811904 0.773531 0.886765 Bi\n0.000000 0.940808 0.970404 O\n0.122577 0.407408 0.703704 O\n0.213800 0.868417 0.434208 O\n0.286200 0.131581 0.065791 O\n0.377423 0.592593 0.796296 O\n0.500000 0.059193 0.529596 O\n0.622578 0.592593 0.796296 O\n0.877423 0.407408 0.703704 O\n0.713800 0.131581 0.065791 O\n0.786201 0.868417 0.434208 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.916904374305708,
"density_atomic": 0.05855556484092937,
"volume": 239.08914614745945,
"volume_molar": 10.284489230630088,
"formula_full": "Bi4 O10",
"formula_reduced": "Bi2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 2.161256585714286,
"spacegroup": 63
},
{
"id": "jvasp-43808",
"created_at": "2022-09-04T14:36:18.361901Z",
"updated_at": "2022-09-04T14:36:18.361919Z",
"structure_string": "Li4 Fe2 F8\n1.0\n2.789145 4.435555 -0.000000\n-2.789145 4.435555 -0.000000\n0.000000 -0.000000 6.201869\nLi Fe F\n4 2 8\ndirect\n0.157468 0.157468 0.250000 Li\n0.499999 0.499999 0.000000 Li\n0.499999 0.499999 0.500000 Li\n0.842530 0.842530 0.750000 Li\n0.159901 0.159901 0.750000 Fe\n0.840098 0.840098 0.250000 Fe\n0.234391 0.750342 0.750000 F\n0.249657 0.765608 0.250000 F\n0.277440 0.277440 0.012477 F\n0.277440 0.277440 0.487523 F\n0.722559 0.722559 0.987523 F\n0.722559 0.722559 0.512477 F\n0.750342 0.234391 0.750000 F\n0.765608 0.249657 0.250000 F\n",
"nsites": 14,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.1537585173566174,
"density_atomic": 0.09123393148943489,
"volume": 153.4516793417067,
"volume_molar": 6.600768663243871,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-98011",
"created_at": "2022-09-04T14:36:11.572612Z",
"updated_at": "2022-09-04T14:36:11.572640Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
"nsites": 14,
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"elements": [
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"Ce",
"Ge",
"Se"
],
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"density": 4.55320682401795,
"density_atomic": 0.03381051507681705,
"volume": 414.07236678270596,
"volume_molar": 17.811443411370025,
"formula_full": "K2 Ce2 Ge2 Se8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-91214",
"created_at": "2022-09-04T14:36:10.360747Z",
"updated_at": "2022-09-04T14:36:10.360771Z",
"structure_string": "Nd6 Au8\n1.0\n7.547584 0.016075 -3.363913\n-5.186919 5.482896 -3.363915\n0.006900 0.016077 8.263286\nNd Au\n6 8\ndirect\n0.271905 0.399318 0.015927 Nd\n0.015928 0.271905 0.399317 Nd\n0.399317 0.015928 0.271905 Nd\n0.728096 0.600684 0.984074 Nd\n0.984073 0.728097 0.600684 Nd\n0.600684 0.984074 0.728096 Nd\n0.438022 0.766428 0.927310 Au\n0.927310 0.438022 0.766428 Au\n0.766427 0.927311 0.438022 Au\n0.561979 0.233574 0.072691 Au\n0.072691 0.561980 0.233573 Au\n0.233573 0.072691 0.561980 Au\n0.500000 0.500001 0.500001 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 14,
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],
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"density": 11.802453270338258,
"density_atomic": 0.04076154292516856,
"volume": 343.4609927720764,
"volume_molar": 14.77407460030562,
"formula_full": "Nd6 Au8",
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"spacegroup": 148
},
{
"id": "jvasp-85333",
"created_at": "2022-09-04T14:36:19.034672Z",
"updated_at": "2022-09-04T14:36:19.034696Z",
"structure_string": "Sr2 In6 Au6\n1.0\n4.588133 0.000000 0.000000\n0.000000 7.925154 0.000000\n0.000000 0.000000 9.303139\nSr In Au\n2 6 6\ndirect\n0.750000 0.250000 0.723002 Sr\n0.250000 0.750000 0.276999 Sr\n0.250000 0.550266 0.884922 In\n0.750000 0.449734 0.115078 In\n0.250000 0.949734 0.884922 In\n0.250000 0.250000 0.367761 In\n0.750000 0.050266 0.115078 In\n0.750000 0.750000 0.632239 In\n0.250000 0.985795 0.592350 Au\n0.750000 0.014204 0.407650 Au\n0.750000 0.750000 0.951365 Au\n0.250000 0.250000 0.048635 Au\n0.750000 0.485795 0.407650 Au\n0.250000 0.514204 0.592350 Au\n",
"nsites": 14,
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"elements": [
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],
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"density": 10.043159174022176,
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"volume": 338.27758280919807,
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"formula_full": "Sr2 In6 Au6",
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},
{
"id": "jvasp-43556",
"created_at": "2022-09-04T14:36:17.850244Z",
"updated_at": "2022-09-04T14:36:17.850270Z",
"structure_string": "Li5 Fe1 F8\n1.0\n4.102177 2.843740 0.000000\n-4.102177 2.843740 0.000000\n0.000000 0.000000 5.803552\nLi Fe F\n5 1 8\ndirect\n-0.000000 0.500000 0.230482 Li\n-0.000000 0.500000 0.769517 Li\n0.500000 0.500000 0.000000 Li\n0.500000 -0.000000 0.230482 Li\n0.500000 -0.000000 0.769517 Li\n0.500000 0.500000 0.500000 Fe\n0.264842 0.735158 0.000000 F\n0.269946 0.730055 0.500000 F\n0.273951 0.273951 0.266375 F\n0.726049 0.726049 0.266375 F\n0.273951 0.273951 0.733625 F\n0.726049 0.726049 0.733625 F\n0.730055 0.269946 0.500000 F\n0.735158 0.264842 0.000000 F\n",
"nsites": 14,
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"density_atomic": 0.10339508101055962,
"volume": 135.40295982330335,
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"formula_full": "Li5 Fe1 F8",
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"spacegroup": 65
},
{
"id": "jvasp-42636",
"created_at": "2022-09-04T14:36:12.637676Z",
"updated_at": "2022-09-04T14:36:12.637687Z",
"structure_string": "Li2 Sc2 V2 O8\n1.0\n2.904943 -5.288325 0.008540\n2.904943 5.288325 -0.008540\n2.904943 1.601947 5.039863\nLi Sc V O\n2 2 2 8\ndirect\n0.117894 0.250000 0.132105 Li\n0.882104 0.749999 0.867894 Li\n0.500000 -0.000000 0.000000 Sc\n0.499999 0.500000 0.500000 Sc\n0.500000 -0.000000 0.500000 V\n-0.000001 0.500000 0.500000 V\n0.286036 0.012319 0.726282 O\n0.238601 0.512319 0.273717 O\n0.253917 0.534580 0.711502 O\n0.253917 0.965420 0.280661 O\n0.746082 0.034579 0.719338 O\n0.746082 0.465420 0.288497 O\n0.761398 0.487681 0.726282 O\n0.713963 0.987681 0.273717 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09036509121744288,
"volume": 154.9270831400171,
"volume_molar": 6.66423358718147,
"formula_full": "Li2 Sc2 V2 O8",
"formula_reduced": "LiScVO4",
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"spacegroup": 74
},
{
"id": "jvasp-86966",
"created_at": "2022-09-04T14:36:17.769025Z",
"updated_at": "2022-09-04T14:36:17.769049Z",
"structure_string": "Ce2 Ga12\n1.0\n6.029003 0.000000 -0.000000\n0.000000 6.029003 0.000000\n0.000000 0.000000 7.656724\nCe Ga\n2 12\ndirect\n0.250000 0.750000 0.000000 Ce\n0.750000 0.250000 0.000000 Ce\n0.935425 0.064574 0.350670 Ga\n0.564574 0.435425 0.350670 Ga\n0.250000 0.250000 0.161404 Ga\n0.250000 0.250000 0.838595 Ga\n0.750000 0.750000 0.838595 Ga\n0.750000 0.750000 0.161404 Ga\n0.435425 0.564574 0.649329 Ga\n0.935425 0.435425 0.649329 Ga\n0.564574 0.064574 0.649329 Ga\n0.435425 0.935425 0.350670 Ga\n0.064574 0.564574 0.350670 Ga\n0.064574 0.935425 0.649329 Ga\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.050303018153660665,
"volume": 278.3133202312869,
"volume_molar": 11.971728498684039,
"formula_full": "Ce2 Ga12",
"formula_reduced": "CeGa6",
"formula_anonymous": "AB6",
"energy_above_hull": 0.0,
"spacegroup": 125
}
]
}