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{
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"results": [
{
"id": "jvasp-101958",
"created_at": "2022-09-04T14:36:45.735912Z",
"updated_at": "2022-09-04T14:36:45.735932Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.134760 -0.108902 -0.452823\n-1.248664 4.075932 -0.190188\n0.080638 -0.107716 12.147850\nCd H C O\n1 12 8 4\ndirect\n0.425061 0.081070 0.176952 Cd\n0.236024 0.822377 0.557795 H\n0.429005 0.705623 0.886438 H\n0.332610 0.324571 0.943287 H\n0.051962 0.813625 0.770462 H\n0.632433 0.721226 0.705031 H\n0.108850 0.314933 0.663392 H\n0.799042 0.720003 0.508131 H\n0.882618 0.270785 0.857491 H\n0.480434 0.165693 0.780120 H\n0.244852 0.279707 0.466929 H\n0.809345 0.168899 0.420993 H\n0.678578 0.200854 0.607894 H\n0.772111 0.689905 0.022257 C\n0.542057 0.520349 0.916986 C\n0.689842 0.377136 0.823047 C\n0.825777 0.607552 0.734443 C\n-0.000207 0.613203 0.535301 C\n0.040436 0.383493 0.440386 C\n0.132973 0.526827 0.332279 C\n0.905079 0.417892 0.635750 C\n0.070545 0.884528 0.016151 O\n0.328978 0.822808 0.334845 O\n0.023242 0.330746 0.241959 O\n0.645310 0.642349 0.114808 O\n",
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"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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},
{
"id": "jvasp-103800",
"created_at": "2022-09-04T14:36:44.683094Z",
"updated_at": "2022-09-04T14:36:44.683116Z",
"structure_string": "H8 C6 O4\n1.0\n4.906153 0.000064 -0.000022\n-0.000035 4.617355 -1.409543\n0.000067 0.029901 6.444494\nH C O\n8 6 4\ndirect\n0.802473 0.009250 0.866723 H\n0.810916 0.105934 0.154464 H\n0.258355 0.412591 0.457234 H\n0.406647 0.530345 0.719158 H\n0.906650 0.469657 0.780731 H\n0.758352 0.587409 0.042655 H\n0.310923 0.894066 0.345422 H\n0.302468 0.990747 0.633162 H\n0.610586 0.683705 0.486014 C\n0.440746 0.946883 0.492225 C\n0.954530 0.552769 0.955847 C\n0.940744 0.053115 0.007663 C\n0.110586 0.316292 0.013877 C\n0.454533 0.447230 0.544043 C\n0.112366 0.811209 0.999119 O\n0.854802 0.667393 0.442828 O\n0.612370 0.188788 0.500773 O\n0.354799 0.332599 0.057060 O\n",
"nsites": 18,
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],
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"density": 1.6370106719774096,
"density_atomic": 0.12312170860899768,
"volume": 146.1968015499467,
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"formula_full": "H8 C6 O4",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-120284",
"created_at": "2022-09-04T14:38:53.433707Z",
"updated_at": "2022-09-04T14:38:53.433741Z",
"structure_string": "Li2 F2\n1.0\n2.795511 0.432801 -0.280907\n-1.039136 -2.646135 -0.028144\n0.778346 1.271546 -4.692655\nLi F\n2 2\ndirect\n0.080770 0.056789 0.171260 Li\n0.580805 0.556780 0.671273 Li\n0.330813 0.806846 0.421296 F\n0.830799 0.306825 0.921286 F\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.1231312106883126,
"volume": 32.48567099795172,
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"formula_full": "Li2 F2",
"formula_reduced": "LiF",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-40734",
"created_at": "2022-09-04T14:38:05.549617Z",
"updated_at": "2022-09-04T14:38:05.549642Z",
"structure_string": "Li2 V1 Fe1 O4\n1.0\n4.937306 -0.250811 0.000000\n1.935293 4.549124 -0.000000\n-3.436299 -2.149156 2.830700\nLi V Fe O\n2 1 1 4\ndirect\n0.250000 0.749999 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.750001 0.250000 0.500000 Fe\n0.505946 0.005945 0.500000 O\n0.237675 0.237674 0.000000 O\n0.994056 0.494054 0.500000 O\n0.762326 0.762325 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
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"density": 4.721054749212117,
"density_atomic": 0.12316654218721017,
"volume": 64.95270434595942,
"volume_molar": 4.8894291039253925,
"formula_full": "Li2 V1 Fe1 O4",
"formula_reduced": "Li2VFeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-102436",
"created_at": "2022-09-04T14:38:45.365272Z",
"updated_at": "2022-09-04T14:38:45.365290Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n3.680911 0.120262 -3.463191\n-0.607049 3.632500 -3.463191\n-0.098506 -0.120262 5.053028\nLi Mn Co O\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.749999 0.250000 0.500000 Co\n0.519949 0.019950 0.500000 O\n0.227164 0.227164 -0.000000 O\n0.980049 0.480050 0.500000 O\n0.772836 0.772836 -0.000001 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.902503679084118,
"density_atomic": 0.12317470835409176,
"volume": 64.94839814844381,
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"formula_full": "Li2 Mn1 Co1 O4",
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},
{
"id": "jvasp-88239",
"created_at": "2022-09-04T14:36:16.718149Z",
"updated_at": "2022-09-04T14:36:16.718175Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.304823 0.003159 0.037436\n0.003159 6.304823 0.037436\n0.065888 0.065888 11.027715\nSr H O\n2 32 20\ndirect\n0.000815 -0.001361 0.251267 Sr\n-0.001361 0.000815 0.751268 Sr\n0.282500 0.390475 0.645515 H\n0.140144 0.313688 0.533060 H\n0.393010 0.724876 0.649167 H\n0.454266 0.970005 0.631834 H\n0.614368 0.277728 0.645910 H\n0.689052 0.137485 0.531670 H\n0.137485 0.689051 0.031670 H\n0.970005 0.454265 0.131834 H\n0.724876 0.393010 0.149166 H\n0.549107 0.973803 0.131837 H\n0.611493 0.729019 0.149520 H\n0.390475 0.282500 0.145515 H\n0.313688 0.140144 0.033060 H\n0.973803 0.549107 0.631838 H\n0.729019 0.611493 0.649521 H\n0.277727 0.614367 0.145910 H\n0.608923 0.717022 0.857001 H\n0.685712 0.859384 0.969455 H\n0.025725 0.450301 0.370679 H\n0.270517 0.387913 0.353010 H\n0.717021 0.608923 0.357000 H\n0.606484 0.274540 0.353363 H\n0.545207 0.029419 0.370723 H\n0.385117 0.721698 0.356650 H\n0.859384 0.685711 0.469455 H\n0.310410 0.861942 0.470882 H\n0.721698 0.385117 0.856650 H\n0.861942 0.310410 0.970882 H\n0.029419 0.545207 0.870723 H\n0.274540 0.606484 0.853363 H\n0.450301 0.025725 0.870679 H\n0.387913 0.270517 0.853011 H\n0.326775 0.125936 0.876724 O\n0.134400 0.676054 0.122557 O\n0.676054 0.134400 0.622557 O\n0.331575 0.869432 0.626389 O\n0.138897 0.329212 0.623561 O\n0.873591 0.672633 0.625795 O\n0.670186 0.860627 0.878955 O\n0.869432 0.331574 0.126388 O\n0.129988 0.667903 0.876168 O\n0.497705 0.495146 0.819110 O\n0.323418 0.865023 0.379994 O\n0.667903 0.129988 0.376168 O\n0.860627 0.670186 0.378955 O\n0.125936 0.326775 0.376724 O\n0.501725 0.504359 0.183425 O\n0.504359 0.501725 0.683425 O\n0.495146 0.497705 0.319110 O\n0.672633 0.873591 0.125794 O\n0.865023 0.323419 0.879995 O\n0.329212 0.138896 0.123560 O\n",
"nsites": 54,
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"elements": [
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"H",
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],
"chemical_system": "H-O-Sr",
"density": 1.9982801999214794,
"density_atomic": 0.12319507250073118,
"volume": 438.3292196989413,
"volume_molar": 4.8882967782370175,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
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"spacegroup": 15
},
{
"id": "jvasp-48474",
"created_at": "2022-09-04T14:36:00.563925Z",
"updated_at": "2022-09-04T14:36:00.563951Z",
"structure_string": "Li4 Co2 O4 F2\n1.0\n1.421887 -2.462779 -0.000000\n1.421887 2.462779 0.000000\n0.000000 0.000000 13.907934\nLi Co O F\n4 2 4 2\ndirect\n0.666668 0.333334 0.333782 Li\n0.333334 0.666668 0.666218 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666668 0.333334 0.833509 Co\n0.333334 0.666668 0.166490 Co\n0.666668 0.333334 0.093269 O\n0.333334 0.666668 0.906731 O\n0.000000 0.000000 0.239750 O\n0.000000 0.000000 0.760250 O\n0.666668 0.333334 0.583359 F\n0.333334 0.666668 0.416641 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.221434808736415,
"density_atomic": 0.12319642461861156,
"volume": 97.40542420081835,
"volume_molar": 4.888243127706988,
"formula_full": "Li4 Co2 O4 F2",
"formula_reduced": "Li2CoO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.3668780304166668,
"spacegroup": 164
},
{
"id": "jvasp-4119",
"created_at": "2022-09-04T14:36:48.830480Z",
"updated_at": "2022-09-04T14:36:48.830504Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.581190 -2.738702 0.000000\n1.581190 2.738702 0.000000\n0.000000 0.000000 4.685848\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.431302 H\n0.333333 0.666667 0.568699 H\n0.666667 0.333333 0.223476 O\n0.333333 0.666667 0.776524 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 2.3862569118165795,
"density_atomic": 0.12320347966114051,
"volume": 40.583269350443885,
"volume_molar": 4.887963210587337,
"formula_full": "Mg1 H2 O2",
"formula_reduced": "Mg(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-101921",
"created_at": "2022-09-04T14:36:53.046792Z",
"updated_at": "2022-09-04T14:36:53.046807Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n3.899228 -0.239244 -0.615282\n-1.484146 4.478910 0.058180\n-0.407759 0.233082 13.338079\nZn H C O\n1 14 9 4\ndirect\n0.295100 0.757731 0.172341 Zn\n0.901265 0.114466 0.604139 H\n0.995165 0.659410 0.875634 H\n0.543417 0.650788 0.829458 H\n0.045566 0.629418 0.684227 H\n0.579715 0.592161 0.644030 H\n0.434872 0.073917 0.565044 H\n0.098629 0.570136 0.494494 H\n0.743698 0.190873 0.975550 H\n0.285590 0.171482 0.929408 H\n0.837401 0.156960 0.787824 H\n0.374224 0.125901 0.748057 H\n-0.072270 0.034478 0.422513 H\n0.470562 0.007186 0.381976 H\n0.632080 0.535028 0.455777 H\n0.618775 0.534185 0.037010 C\n0.575281 0.329192 0.947513 C\n0.704126 0.504552 0.854044 C\n0.661939 0.292292 0.764958 C\n0.811324 0.404578 0.481011 C\n0.720456 0.244848 0.580063 C\n0.756774 0.172694 0.396928 C\n0.860029 0.297952 0.296210 C\n0.759261 0.460553 0.667747 C\n0.907479 0.779528 0.057008 O\n0.732167 0.127565 0.215699 O\n0.092756 0.572476 0.296096 O\n0.364469 0.451924 0.090021 O\n",
"nsites": 28,
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],
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"volume": 227.24604792886012,
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"formula_full": "Zn1 H14 C9 O4",
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"spacegroup": 1
},
{
"id": "jvasp-42834",
"created_at": "2022-09-04T14:35:47.867859Z",
"updated_at": "2022-09-04T14:35:47.867885Z",
"structure_string": "Li4 Co4 O8\n1.0\n5.683596 0.046209 -0.009672\n-0.046544 5.683564 -0.009298\n-2.811769 -2.858268 4.028836\nLi Co O\n4 4 8\ndirect\n0.500001 0.000000 0.500001 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500001 0.500000 0.500001 Li\n0.000000 0.500000 -0.000000 Co\n0.000000 0.000000 0.500001 Co\n0.500001 0.500000 -0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.240004 0.720031 0.979998 O\n0.239989 0.259973 0.980000 O\n0.779972 0.259998 0.520007 O\n0.240027 0.260013 0.520005 O\n0.759975 0.739986 0.479996 O\n0.220030 0.740002 0.479994 O\n0.760013 0.740026 0.020001 O\n0.759997 0.279968 0.020003 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 129.84678930294083,
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"formula_full": "Li4 Co4 O8",
"formula_reduced": "LiCoO2",
"formula_anonymous": "ABC2",
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"spacegroup": 227
},
{
"id": "jvasp-29829",
"created_at": "2022-09-04T14:37:35.860961Z",
"updated_at": "2022-09-04T14:37:35.860970Z",
"structure_string": "Mg1 H2 O2\n1.0\n3.162452 0.000046 -0.004349\n-1.581186 2.738694 0.000000\n0.006023 0.003477 4.684992\nMg H O\n1 2 2\ndirect\n-0.000000 0.061433 -0.000000 Mg\n0.333399 0.728218 0.568612 H\n0.666598 0.394819 0.431388 H\n0.333347 0.728133 0.776482 O\n0.666650 0.394784 0.223517 O\n",
"nsites": 5,
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],
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"volume": 40.57709738856071,
"volume_molar": 4.88721984212282,
"formula_full": "Mg1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-43029",
"created_at": "2022-09-04T14:38:15.935458Z",
"updated_at": "2022-09-04T14:38:15.935478Z",
"structure_string": "Li4 Fe2 O6\n1.0\n4.895912 -0.003513 0.000718\n-2.440447 4.244314 0.001082\n-0.831072 -1.435623 4.687639\nLi Fe O\n4 2 6\ndirect\n0.507449 0.007844 0.000277 Li\n0.007436 0.507707 0.500215 Li\n0.168658 0.346609 0.000188 Li\n0.846283 0.668989 0.000195 Li\n0.340613 0.174519 0.500227 Fe\n0.674232 0.840904 0.500227 Fe\n0.726954 0.227243 0.728292 O\n0.287891 0.788183 0.272155 O\n0.440564 0.583518 0.723831 O\n0.931610 0.074575 0.276629 O\n0.574295 0.431905 0.276634 O\n0.083226 0.940828 0.723823 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.0149120059262575,
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"volume": 97.3806117965958,
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"formula_full": "Li4 Fe2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
}
]
}