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{
"id": "jvasp-56206",
"created_at": "2022-09-04T14:37:29.597230Z",
"updated_at": "2022-09-04T14:37:29.597252Z",
"structure_string": "Ni8 B6\n1.0\n3.962729 -0.018811 0.720429\n0.946347 3.848115 0.720429\n-0.048110 -0.037528 7.868730\nNi B\n8 6\ndirect\n0.225619 0.363328 0.290010 Ni\n0.636673 0.774382 0.209990 Ni\n0.203062 0.705676 0.991629 Ni\n0.363328 0.225619 0.790010 Ni\n0.705676 0.203061 0.491629 Ni\n0.796939 0.294325 0.008371 Ni\n0.294325 0.796940 0.508371 Ni\n0.774382 0.636673 0.709990 Ni\n0.846706 0.689340 0.439193 B\n0.689340 0.846706 0.939193 B\n0.310661 0.153294 0.060807 B\n0.920238 0.079762 0.750000 B\n0.153295 0.310660 0.560807 B\n0.079763 0.920238 0.250000 B\n",
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{
"id": "jvasp-42414",
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"updated_at": "2022-09-04T14:37:29.596628Z",
"structure_string": "Li2 Fe3 Cu1 O8\n1.0\n5.623485 -0.047739 0.056027\n-0.099590 5.789564 0.020273\n-2.720854 -2.798727 4.048390\nLi Fe Cu O\n2 3 1 8\ndirect\n-0.000000 0.499999 -0.000000 Li\n0.500001 0.499999 0.500000 Li\n0.000000 -0.000000 0.500000 Fe\n0.500001 0.000000 0.000000 Fe\n0.500001 -0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.241740 0.212081 0.970344 O\n0.720856 0.210677 0.959449 O\n0.251220 0.210614 0.489734 O\n0.739738 0.215415 0.475691 O\n0.260263 0.784583 0.524309 O\n0.748781 0.789385 0.510266 O\n0.279145 0.789322 0.040551 O\n0.758261 0.787918 0.029656 O\n",
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"density_atomic": 0.10525824858912919,
"volume": 133.00620319694247,
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"formula_full": "Li2 Fe3 Cu1 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-51002",
"created_at": "2022-09-04T14:37:11.009758Z",
"updated_at": "2022-09-04T14:37:11.009777Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.701450 -0.019886 -0.144190\n1.453790 6.258307 -0.170138\n0.915361 2.694504 6.664478\nMo H O\n2 4 8\ndirect\n0.224155 0.154228 0.793258 Mo\n0.775845 0.845771 0.206742 Mo\n0.522149 0.766393 0.677876 H\n0.220541 0.669353 0.838658 H\n0.779459 0.330647 0.161342 H\n0.477851 0.233606 0.322124 H\n0.252635 0.247137 0.540018 O\n0.747365 0.752862 0.459982 O\n0.252938 0.935406 0.131372 O\n0.747062 0.064593 0.868628 O\n0.114965 0.402854 0.840723 O\n0.885035 0.597145 0.159277 O\n0.364199 0.791936 0.788736 O\n0.635801 0.208063 0.211264 O\n",
"nsites": 14,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 3.436033270453978,
"density_atomic": 0.08943675191485524,
"volume": 156.53520169569833,
"volume_molar": 6.7334072750463285,
"formula_full": "Mo2 H4 O8",
"formula_reduced": "Mo(HO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "jvasp-24629",
"created_at": "2022-09-04T14:37:18.532430Z",
"updated_at": "2022-09-04T14:37:18.532452Z",
"structure_string": "Hg6 Te4 Cl4\n1.0\n7.708041 -0.000000 -2.725204\n-3.854020 6.675359 -2.725204\n-0.000000 -0.000000 8.175611\nHg Te Cl\n6 4 4\ndirect\n0.250000 0.564261 0.314261 Hg\n0.935739 0.185739 0.750000 Hg\n0.185739 0.750000 0.935740 Hg\n0.564261 0.314261 0.250000 Hg\n0.314261 0.250000 0.564261 Hg\n0.750000 0.935739 0.185740 Hg\n0.571057 0.571057 0.571057 Te\n0.000000 0.928944 0.500000 Te\n0.500000 0.000000 0.928944 Te\n0.928943 0.500000 1.000001 Te\n0.044696 0.044696 0.044696 Cl\n0.000000 0.455305 0.500000 Cl\n0.500000 0.000000 0.455305 Cl\n0.455304 0.500000 1.000000 Cl\n",
"nsites": 14,
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"elements": [
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"Cl"
],
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"density": 7.325380236284051,
"density_atomic": 0.03328044872705916,
"volume": 420.6674049024193,
"volume_molar": 18.095130896187737,
"formula_full": "Hg6 Te4 Cl4",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
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{
"id": "jvasp-54713",
"created_at": "2022-09-04T14:37:29.407128Z",
"updated_at": "2022-09-04T14:37:29.407164Z",
"structure_string": "Mo2 H4 O8\n1.0\n-3.856461 -0.052442 0.135605\n1.867629 5.411804 -0.311011\n-0.039734 -2.385314 -7.025105\nMo H O\n2 4 8\ndirect\n0.267336 0.094126 0.227882 Mo\n0.732663 0.905875 0.772119 Mo\n0.318351 0.626378 0.176900 H\n0.681648 0.373623 0.823101 H\n0.766495 0.521927 0.172901 H\n0.233504 0.478074 0.827100 H\n0.337136 0.197030 0.463609 O\n0.662863 0.802971 0.536392 O\n0.203694 0.935838 0.839281 O\n0.796305 0.064163 0.160720 O\n0.153339 0.731209 0.181895 O\n0.846660 0.268792 0.818107 O\n0.495652 0.406242 0.164531 O\n0.504347 0.593759 0.835470 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "H-Mo-O",
"density": 3.628939789972822,
"density_atomic": 0.09445792929323539,
"volume": 148.21413199243835,
"volume_molar": 6.3754740391405935,
"formula_full": "Mo2 H4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "jvasp-10916",
"created_at": "2022-09-04T14:37:18.046904Z",
"updated_at": "2022-09-04T14:37:18.046941Z",
"structure_string": "V4 O10\n1.0\n3.563956 0.000000 0.000000\n0.000000 4.287033 0.000000\n0.000000 0.000000 11.738650\nV O\n4 10\ndirect\n0.000000 0.889370 0.147823 V\n0.500001 0.110632 0.352182 V\n0.500001 0.110629 0.647823 V\n0.000000 0.889368 0.852182 V\n0.500001 -0.004031 0.181816 O\n0.000000 0.004037 0.318190 O\n0.000000 0.004031 0.681816 O\n0.500001 -0.004037 0.818190 O\n0.000000 0.513629 0.853911 O\n0.500001 0.486363 0.646095 O\n0.500001 0.486370 0.353911 O\n0.500001 0.007486 0.500002 O\n0.000000 -0.007486 0.000002 O\n0.000000 0.513637 0.146095 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "O-V",
"density": 3.367880897058153,
"density_atomic": 0.07805859348144804,
"volume": 179.35245019918707,
"volume_molar": 7.714897862502819,
"formula_full": "V4 O10",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 3.0428837,
"spacegroup": 59
},
{
"id": "jvasp-11010",
"created_at": "2022-09-04T14:37:17.332798Z",
"updated_at": "2022-09-04T14:37:17.332819Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.897036 0.000128 0.000034\n1.448202 6.598598 -0.592761\n1.448356 1.512338 8.421333\nCa Mn O\n2 4 8\ndirect\n0.626861 0.903912 0.842253 Ca\n0.377748 0.063733 0.180729 Ca\n0.376448 0.368075 0.878858 Mn\n0.862770 0.775155 0.499216 Mn\n0.141752 0.192751 0.523695 Mn\n0.628070 0.599599 0.144094 Mn\n0.213986 0.413225 0.158641 O\n0.540278 0.267953 0.651445 O\n0.464216 0.700053 0.371419 O\n0.790477 0.554451 0.864443 O\n0.948070 0.165960 0.937770 O\n0.249896 0.865891 0.634243 O\n0.056513 0.801713 0.085140 O\n0.754651 0.101917 0.388714 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
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"density": 4.343734380445876,
"density_atomic": 0.08558476874146408,
"volume": 163.58050861002425,
"volume_molar": 7.036463203156844,
"formula_full": "Ca2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-34552",
"created_at": "2022-09-04T14:37:12.542485Z",
"updated_at": "2022-09-04T14:37:12.542512Z",
"structure_string": "Dy6 S8\n1.0\n6.765015 -0.000000 -2.391794\n-3.382507 5.858674 -2.391794\n0.000000 0.000000 7.175381\nDy S\n6 8\ndirect\n0.124999 0.749999 0.875000 Dy\n0.624999 0.375000 0.250000 Dy\n0.375000 0.250000 0.625000 Dy\n0.749999 0.874999 0.125000 Dy\n0.249999 0.625000 0.375000 Dy\n0.874999 0.125000 0.750000 Dy\n0.643347 0.643347 0.643348 S\n-0.000001 0.856651 0.500000 S\n0.856651 0.500000 0.000000 S\n-0.000000 0.356652 0.500000 S\n0.500000 -0.000000 0.856652 S\n0.500000 -0.000000 0.356652 S\n0.356651 0.500000 0.000000 S\n0.143348 0.143348 0.143348 S\n",
"nsites": 14,
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],
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"density": 7.1908048670736,
"density_atomic": 0.049228315206448416,
"volume": 284.38917605220297,
"volume_molar": 12.233083205762766,
"formula_full": "Dy6 S8",
"formula_reduced": "Dy3S4",
"formula_anonymous": "A3B4",
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"spacegroup": 220
},
{
"id": "jvasp-11008",
"created_at": "2022-09-04T14:37:07.032811Z",
"updated_at": "2022-09-04T14:37:07.032836Z",
"structure_string": "Tm6 Fe2 Si6\n1.0\n4.064049 -0.000000 0.670657\n2.003289 5.165074 0.509462\n0.002764 -0.042337 12.632242\nTm Fe Si\n6 2 6\ndirect\n0.748666 0.732288 0.770380 Tm\n0.251334 0.267711 0.229620 Tm\n0.523872 0.331975 0.620281 Tm\n0.476128 0.668024 0.379719 Tm\n0.399363 0.282262 0.919010 Tm\n0.600637 0.717737 0.080990 Tm\n0.752800 0.079323 0.415076 Fe\n0.247200 0.920675 0.584924 Fe\n0.143563 0.256747 0.456127 Si\n0.856438 0.743252 0.543873 Si\n0.116365 0.842510 0.924756 Si\n0.883635 0.157488 0.075244 Si\n0.053391 0.135317 0.757900 Si\n0.946610 0.864682 0.242100 Si\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.10155474822225,
"density_atomic": 0.05279312741418232,
"volume": 265.186032457684,
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"formula_full": "Tm6 Fe2 Si6",
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"spacegroup": 12
},
{
"id": "jvasp-13113",
"created_at": "2022-09-04T14:37:07.546719Z",
"updated_at": "2022-09-04T14:37:07.546739Z",
"structure_string": "Tl4 Zn2 I8\n1.0\n0.000000 7.809705 -0.064539\n8.062050 0.000000 0.000000\n0.000000 -2.829790 -8.781700\nTl Zn I\n4 2 8\ndirect\n0.250871 0.027492 0.563785 Tl\n0.749128 0.527492 0.436216 Tl\n0.236150 0.017090 0.058406 Tl\n0.763849 0.517090 0.941594 Tl\n0.784341 0.972001 0.198610 Zn\n0.215658 0.472001 0.801390 Zn\n0.034406 0.736319 0.266573 I\n0.965593 0.236319 0.733427 I\n0.975596 0.246611 0.250131 I\n0.024403 0.746611 0.749869 I\n0.410572 0.447314 0.612500 I\n0.589427 0.947314 0.387500 I\n0.405274 0.440505 0.089063 I\n0.594725 0.940505 0.910937 I\n",
"nsites": 14,
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],
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"density": 5.881465523638133,
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"volume": 554.3878213077401,
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"formula_full": "Tl4 Zn2 I8",
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},
{
"id": "jvasp-12938",
"created_at": "2022-09-04T14:37:12.297807Z",
"updated_at": "2022-09-04T14:37:12.297842Z",
"structure_string": "Na4 Mg2 Cl8\n1.0\n3.799316 0.000000 0.000000\n0.000000 6.870110 0.000000\n0.000000 -0.000000 11.870316\nNa Mg Cl\n4 2 8\ndirect\n0.500001 0.083375 0.679815 Na\n0.500001 0.916626 0.320186 Na\n0.500001 0.416625 0.179814 Na\n0.500001 0.583375 0.820186 Na\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.121891 0.195912 Cl\n0.000000 0.878110 0.804088 Cl\n0.000000 0.621891 0.304088 Cl\n0.000000 0.378109 0.695912 Cl\n0.500001 0.238740 0.955618 Cl\n0.500001 0.761260 0.044382 Cl\n0.500001 0.738740 0.544383 Cl\n0.500001 0.261260 0.455618 Cl\n",
"nsites": 14,
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],
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"density_atomic": 0.04518524566968208,
"volume": 309.8356508304562,
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"formula_full": "Na4 Mg2 Cl8",
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},
{
"id": "jvasp-101852",
"created_at": "2022-09-04T14:37:11.822240Z",
"updated_at": "2022-09-04T14:37:11.822257Z",
"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.524255 -0.027013 0.764320\n0.826411 5.199302 1.236181\n-0.059212 -0.446434 7.149518\nH C S N O\n2 4 2 2 4\ndirect\n0.677218 0.623196 0.097895 H\n0.677916 0.121480 0.598831 H\n0.336135 0.892665 0.220322 C\n0.336319 0.390906 0.720865 C\n0.839559 0.300955 0.791048 C\n0.839595 0.802177 0.290123 C\n0.256033 0.183254 0.262278 S\n0.256284 0.682047 0.761456 S\n0.623108 0.754662 0.193428 N\n0.623408 0.252790 0.694474 N\n0.793053 0.375288 0.945058 O\n0.793392 0.875226 0.444580 O\n0.125882 0.750699 0.191786 O\n0.126149 0.248339 0.693271 O\n",
"nsites": 14,
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"elements": [
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"volume_molar": 7.346564304114545,
"formula_full": "H2 C4 S2 N2 O4",
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}
]
}