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{
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{
"id": "jvasp-103379",
"created_at": "2022-09-04T14:36:34.107193Z",
"updated_at": "2022-09-04T14:36:34.107217Z",
"structure_string": "Tm1 In1 Co4\n1.0\n4.283531 -0.000000 2.473098\n1.427844 4.038552 2.473098\n-0.000000 -0.000000 4.946195\nTm In Co\n1 1 4\ndirect\n0.749999 0.750000 0.750002 Tm\n0.000000 0.000000 0.000000 In\n0.374587 0.374588 0.374589 Co\n0.876235 0.374588 0.374589 Co\n0.374587 0.876235 0.374589 Co\n0.374587 0.374588 0.876237 Co\n",
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"volume": 85.56552660667995,
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{
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"updated_at": "2022-09-04T14:38:05.558703Z",
"structure_string": "Li2 Co4 O8\n1.0\n5.687863 0.012236 0.008652\n2.854528 4.919716 0.008652\n2.854528 1.648062 4.635468\nLi Co O\n2 4 8\ndirect\n0.121940 0.121940 0.121940 Li\n0.497712 0.497712 0.497711 Li\n0.007379 0.498573 0.498573 Co\n0.498572 0.498574 0.007379 Co\n0.498572 0.007379 0.498573 Co\n0.880329 0.880330 0.880329 Co\n0.262745 0.262745 0.262745 O\n0.250428 0.712655 0.250427 O\n0.250428 0.250428 0.712654 O\n0.712654 0.250428 0.250427 O\n0.279778 0.749114 0.749113 O\n0.749113 0.749115 0.279777 O\n0.749113 0.279778 0.749113 O\n0.741235 0.741236 0.741235 O\n",
"nsites": 14,
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"elements": [
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"volume": 129.38926400953656,
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"formula_full": "Li2 Co4 O8",
"formula_reduced": "Li(CoO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-117127",
"created_at": "2022-09-04T14:38:48.150033Z",
"updated_at": "2022-09-04T14:38:48.150059Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.688860 0.000344 3.513959\n6.087900 2.770978 3.513959\n-0.012024 -0.002608 12.443362\nLi Mn Co O\n8 2 4 14\ndirect\n0.000001 -0.000000 0.500000 Li\n0.296058 0.296058 0.058961 Li\n0.573907 0.573904 0.646207 Li\n0.426095 0.426094 0.353793 Li\n0.703944 0.703941 0.941039 Li\n0.871898 0.871896 0.186324 Li\n0.128104 0.128102 0.813676 Li\n0.500000 0.500000 0.000000 Li\n0.356440 0.356438 0.715490 Mn\n0.643562 0.643560 0.284510 Mn\n0.784216 0.784213 0.572530 Co\n0.068331 0.068331 0.142717 Co\n0.931671 0.931668 0.857283 Co\n0.215786 0.215785 0.427470 Co\n0.893558 0.893557 0.021457 O\n0.955763 0.955760 0.681959 O\n0.241571 0.241570 0.258339 O\n0.526226 0.526224 0.822046 O\n0.382208 0.382207 0.546491 O\n0.667533 0.667532 0.121797 O\n0.809292 0.809290 0.406841 O\n0.106444 0.106442 0.978543 O\n0.044239 0.044239 0.318041 O\n0.332469 0.332466 0.878203 O\n0.617794 0.617792 0.453509 O\n0.473776 0.473775 0.177954 O\n0.758431 0.758429 0.741661 O\n0.190710 0.190709 0.593159 O\n",
"nsites": 28,
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],
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"density_atomic": 0.12135380894782578,
"volume": 230.73029386360813,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 12
},
{
"id": "jvasp-42698",
"created_at": "2022-09-04T14:37:15.625402Z",
"updated_at": "2022-09-04T14:37:15.625425Z",
"structure_string": "Li2 V2 P2 O8\n1.0\n4.662748 -0.000000 -0.000000\n-2.331374 1.346020 8.133496\n2.331374 -4.038058 -0.000000\nLi V P O\n2 2 2 8\ndirect\n0.002234 0.006701 0.002234 Li\n0.573270 0.719810 0.573270 Li\n0.122687 0.368061 0.122687 V\n0.452818 0.358453 0.452818 V\n0.709323 0.127971 0.709324 P\n0.866180 0.598541 0.866181 P\n0.163044 0.530047 0.535759 O\n0.039744 0.196466 0.744259 O\n0.412462 0.196466 0.039745 O\n0.647995 0.943983 0.647995 O\n0.831246 0.530047 0.163044 O\n0.535758 0.530047 0.831245 O\n0.744259 0.196466 0.412462 O\n0.927510 0.782530 0.927511 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.3148490364814482,
"density_atomic": 0.09141896101989354,
"volume": 153.1410972495463,
"volume_molar": 6.587408884125835,
"formula_full": "Li2 V2 P2 O8",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-117126",
"created_at": "2022-09-04T14:38:50.780919Z",
"updated_at": "2022-09-04T14:38:50.780953Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.721282 -0.033527 3.954861\n8.269782 2.769945 3.954861\n0.087032 0.014017 9.478349\nLi Mn Co O\n8 2 4 14\ndirect\n0.500001 0.499999 -0.000000 Li\n0.210717 0.210716 0.150777 Li\n0.934005 0.934001 0.292505 Li\n0.627871 0.627869 0.439131 Li\n0.372130 0.372129 0.560869 Li\n0.065996 0.065997 0.707495 Li\n0.789284 0.789282 0.849223 Li\n-0.000001 0.000001 0.500000 Li\n0.143711 0.143713 0.929042 Mn\n0.856290 0.856285 0.070958 Mn\n0.714396 0.714394 0.641789 Co\n0.429826 0.429826 0.780742 Co\n0.570175 0.570173 0.219258 Co\n0.285605 0.285605 0.358211 Co\n0.955951 0.955948 0.897335 O\n0.613911 0.613910 0.825782 O\n0.324948 0.324949 0.970937 O\n0.044050 0.044050 0.102665 O\n0.756950 0.756947 0.251980 O\n0.470410 0.470408 0.377861 O\n0.187855 0.187855 0.537398 O\n0.896363 0.896360 0.691887 O\n0.386089 0.386088 0.174218 O\n0.103638 0.103638 0.308113 O\n0.812146 0.812143 0.462602 O\n0.529591 0.529590 0.622139 O\n0.243051 0.243052 0.748020 O\n0.675053 0.675049 0.029063 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.501305311994116,
"density_atomic": 0.12141661659628102,
"volume": 230.6109393008538,
"volume_molar": 4.959898347376991,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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},
{
"id": "jvasp-23190",
"created_at": "2022-09-04T14:37:54.596012Z",
"updated_at": "2022-09-04T14:37:54.596037Z",
"structure_string": "Ba2 Fe1 Mo1 O6\n1.0\n4.883199 -0.000000 -2.818552\n-1.626850 4.604237 -2.818552\n-0.000683 -0.000967 5.638214\nBa Fe Mo O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000001 Mo\n0.747315 0.747315 0.494629 O\n0.252686 0.252685 0.505372 O\n0.747314 0.747314 0.000001 O\n0.252687 0.747314 0.000001 O\n0.252687 0.252687 0.000000 O\n0.747314 0.252687 0.000000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.844933110349186,
"density_atomic": 0.07890190959026236,
"volume": 126.73964485688626,
"volume_molar": 7.632439812005791,
"formula_full": "Ba2 Fe1 Mo1 O6",
"formula_reduced": "Ba2FeMoO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.557117434,
"spacegroup": 225
},
{
"id": "jvasp-56303",
"created_at": "2022-09-04T14:37:44.229998Z",
"updated_at": "2022-09-04T14:37:44.230025Z",
"structure_string": "U2 Pt2\n1.0\n3.828470 -0.000000 -1.313643\n0.000000 4.223439 0.000000\n-0.226536 0.000000 5.575441\nU Pt\n2 2\ndirect\n0.129445 0.750000 0.258889 U\n0.870554 0.250000 0.741111 U\n0.602394 0.250000 0.204787 Pt\n0.397605 0.750000 0.795213 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 16.181055632539938,
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"volume": 88.89418881392436,
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"spacegroup": 63
},
{
"id": "jvasp-117209",
"created_at": "2022-09-04T14:38:51.541356Z",
"updated_at": "2022-09-04T14:38:51.541374Z",
"structure_string": "Li5 Co4 Ni1 O10\n1.0\n2.817185 -0.000000 -0.338887\n-1.514340 4.621297 -0.709640\n0.075769 0.280809 12.509038\nLi Co Ni O\n5 4 1 10\ndirect\n0.403752 0.505858 0.301645 Li\n0.000000 0.500001 0.500000 Li\n0.596250 0.494143 0.698355 Li\n0.195979 0.496946 0.895011 Li\n0.804023 0.503055 0.104989 Li\n0.606043 0.009017 0.203067 Co\n0.201899 0.002697 0.401098 Co\n0.798104 0.997304 0.598901 Co\n0.393959 0.990984 0.796933 Co\n0.000000 0.000000 0.000000 Ni\n0.197080 0.237104 0.157055 O\n0.786598 0.223044 0.350149 O\n0.383160 0.218740 0.547579 O\n0.978282 0.211521 0.745041 O\n0.577001 0.212933 0.941067 O\n0.616842 0.781261 0.452421 O\n0.213405 0.776957 0.649851 O\n0.802923 0.762897 0.842945 O\n0.423001 0.787068 0.058933 O\n0.021720 0.788480 0.254959 O\n",
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"density_atomic": 0.12218968809579615,
"volume": 163.6799333207242,
"volume_molar": 4.928517990224076,
"formula_full": "Li5 Co4 Ni1 O10",
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"formula_anonymous": "AB4C5D10",
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"spacegroup": 12
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{
"id": "jvasp-21295",
"created_at": "2022-09-04T14:37:06.300231Z",
"updated_at": "2022-09-04T14:37:06.300259Z",
"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n4.822602 -0.148801 0.834201\n0.949118 6.494256 0.618247\n-0.281122 0.077714 6.585845\nMg Ti Si O\n2 2 4 12\ndirect\n0.750000 0.275612 0.724388 Mg\n0.250001 0.724388 0.275614 Mg\n0.249999 0.069927 0.930074 Ti\n0.749999 0.930075 0.069927 Ti\n0.287894 0.209979 0.402044 Si\n0.212105 0.597956 0.790022 Si\n0.787894 0.402044 0.209979 Si\n0.712106 0.790021 0.597957 Si\n0.648066 0.966588 0.760664 O\n0.851934 0.239336 0.033412 O\n0.631347 0.623672 0.146847 O\n0.868652 0.853155 0.376329 O\n0.368653 0.376327 0.853154 O\n-0.092718 0.582829 0.700665 O\n0.092718 0.417171 0.299336 O\n0.407283 0.700664 0.582831 O\n0.351933 0.033412 0.239337 O\n0.592718 0.299337 0.417170 O\n0.131348 0.146845 0.623672 O\n0.148067 0.760664 0.966589 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09589002928200278,
"volume": 208.57225876094003,
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"formula_full": "Mg2 Ti2 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-59581",
"created_at": "2022-09-04T14:38:02.466250Z",
"updated_at": "2022-09-04T14:38:02.466271Z",
"structure_string": "Ca2 Pd1 W1 O6\n1.0\n4.933823 0.000000 2.848544\n1.644607 4.651652 2.848544\n-0.000000 -0.000000 5.697088\nCa Pd W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 W\n0.238134 0.761866 0.761866 O\n0.238134 0.761866 0.238133 O\n0.761866 0.238133 0.761867 O\n0.238133 0.238133 0.761867 O\n0.761866 0.238133 0.238133 O\n0.761867 0.761866 0.238132 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07648148119265191,
"volume": 130.7506058206515,
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"formula_full": "Ca2 Pd1 W1 O6",
"formula_reduced": "Ca2PdWO6",
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"spacegroup": 225
},
{
"id": "jvasp-40696",
"created_at": "2022-09-04T14:37:19.709700Z",
"updated_at": "2022-09-04T14:37:19.709723Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.499150 0.000000 0.000000\n0.000000 7.401838 0.000000\n0.000000 0.000000 7.995618\nLi Mn P O\n4 4 4 16\ndirect\n0.363534 0.487738 0.234997 Li\n0.363534 0.987738 0.265003 Li\n0.863534 0.012262 0.734997 Li\n0.863534 0.512262 0.765003 Li\n0.981114 0.791162 0.073720 Mn\n0.981114 0.291162 0.426280 Mn\n0.481114 0.708839 0.573720 Mn\n0.481114 0.208839 0.926280 Mn\n0.500095 0.753220 0.958113 P\n0.500095 0.253220 0.541887 P\n0.000095 0.746780 0.458113 P\n0.000095 0.246780 0.041887 P\n0.618335 0.945526 0.944389 O\n0.330352 0.714904 0.809583 O\n0.330352 0.214903 0.690418 O\n0.618335 0.445526 0.555611 O\n0.853166 0.761515 0.624711 O\n0.722766 0.123569 0.537377 O\n0.222766 0.876432 0.462623 O\n0.353166 0.738486 0.124711 O\n0.118335 0.554474 0.444389 O\n0.830352 0.785097 0.309583 O\n0.830352 0.285097 0.190417 O\n0.118335 0.054474 0.055611 O\n0.853166 0.261515 0.875289 O\n0.222766 0.376431 0.037377 O\n0.353166 0.238485 0.375289 O\n0.722766 0.623569 0.962623 O\n",
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"density_atomic": 0.0860341460856996,
"volume": 325.45217537358803,
"volume_molar": 6.999710038385546,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-96758",
"created_at": "2022-09-04T14:36:19.709580Z",
"updated_at": "2022-09-04T14:36:19.709609Z",
"structure_string": "Ni6 P4 O16\n1.0\n4.700323 0.000000 0.000000\n0.000000 5.811731 -0.137862\n0.000000 -0.041057 10.127187\nNi P O\n6 4 16\ndirect\n0.000000 0.500000 0.000000 Ni\n0.985146 0.244301 0.273260 Ni\n0.485146 0.755698 0.226741 Ni\n0.514852 0.244301 0.773260 Ni\n0.014854 0.755698 0.726740 Ni\n0.500000 0.500000 0.500000 Ni\n0.422215 0.248157 0.093974 P\n0.922216 0.751843 0.406026 P\n0.577785 0.751843 0.906026 P\n0.077785 0.248157 0.593975 P\n0.752125 0.264621 0.600087 O\n0.193291 0.254341 0.450465 O\n0.693291 0.745658 0.049535 O\n0.235419 0.466500 0.662435 O\n0.747873 0.264622 0.100087 O\n0.806709 0.745658 0.549535 O\n0.306709 0.254340 0.950465 O\n0.296844 0.047326 0.171889 O\n0.796844 0.952673 0.328111 O\n0.703154 0.952671 0.828111 O\n0.203154 0.047326 0.671890 O\n0.264582 0.466500 0.162435 O\n0.764582 0.533500 0.337565 O\n0.735419 0.533500 0.837565 O\n0.247873 0.735377 0.399914 O\n0.252125 0.735377 0.899913 O\n",
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"elements": [
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],
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"volume": 276.6178930405831,
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"formula_full": "Ni6 P4 O16",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 14
}
]
}