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{
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"results": [
{
"id": "jvasp-88039",
"created_at": "2022-09-04T14:36:09.588193Z",
"updated_at": "2022-09-04T14:36:09.588213Z",
"structure_string": "Ba8 Mn4 O12\n1.0\n5.853826 0.000000 0.366467\n2.926913 5.814014 0.183233\n-0.037024 0.000000 12.799326\nBa Mn O\n8 4 12\ndirect\n0.212634 0.590330 0.250971 Ba\n0.674277 0.590342 0.053412 Ba\n0.264621 0.409657 0.553412 Ba\n0.583060 0.790200 0.476953 Ba\n0.103983 0.790213 0.827431 Ba\n0.894196 0.209786 0.327431 Ba\n0.373261 0.209799 0.976953 Ba\n0.802965 0.409669 0.750971 Ba\n0.513192 0.006561 0.738160 Mn\n0.957513 0.006549 0.566223 Mn\n0.519751 0.993438 0.238160 Mn\n0.964061 0.993450 0.066223 Mn\n0.722305 0.655996 0.269226 O\n0.098941 0.656008 0.035158 O\n0.754949 0.343992 0.535158 O\n0.369430 0.197477 0.365952 O\n0.636183 0.204878 0.152191 O\n0.107830 0.802506 0.438431 O\n0.910337 0.197494 0.938432 O\n0.242153 0.992944 0.152193 O\n0.235098 0.007056 0.652193 O\n0.378302 0.344004 0.769226 O\n0.566907 0.802522 0.865952 O\n0.841062 0.795121 0.652191 O\n",
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"formula_full": "Ba8 Mn4 O12",
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"spacegroup": 15
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{
"id": "jvasp-42815",
"created_at": "2022-09-04T14:36:21.373531Z",
"updated_at": "2022-09-04T14:36:21.373557Z",
"structure_string": "Na4 V2 O6\n1.0\n0.000000 6.316852 0.000000\n-5.480080 3.158426 0.000000\n0.000000 0.000000 4.912066\nNa V O\n4 2 6\ndirect\n0.501050 0.668313 0.007955 Na\n0.830638 0.668313 0.507955 Na\n0.498950 0.331687 0.507955 Na\n0.169363 0.331687 0.007955 Na\n0.830701 0.000000 0.045460 V\n0.169299 0.000000 0.545460 V\n0.838221 0.722824 0.987767 O\n0.438955 0.722824 0.487767 O\n0.561045 0.277176 0.987767 O\n0.161779 0.277176 0.487767 O\n0.886873 0.000000 0.421099 O\n0.113127 0.000000 0.921099 O\n",
"nsites": 12,
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"elements": [
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"V",
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],
"chemical_system": "Na-O-V",
"density": 2.8304360229530467,
"density_atomic": 0.07057151687102402,
"volume": 170.04027307406628,
"volume_molar": 8.533387161007209,
"formula_full": "Na4 V2 O6",
"formula_reduced": "Na2VO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 36
},
{
"id": "jvasp-100794",
"created_at": "2022-09-04T14:36:30.691181Z",
"updated_at": "2022-09-04T14:36:30.691198Z",
"structure_string": "Th1 Al2 Ni3\n1.0\n5.361135 0.000000 0.000000\n-2.680567 4.642880 0.000000\n0.000000 0.000000 3.787591\nTh Al Ni\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 -0.000000 Al\n0.333333 0.666667 -0.000000 Al\n0.500000 0.500000 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n-0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Al",
"Ni"
],
"chemical_system": "Al-Ni-Th",
"density": 8.138797582838338,
"density_atomic": 0.06364202238714185,
"volume": 94.27733084126866,
"volume_molar": 9.462522613386819,
"formula_full": "Th1 Al2 Ni3",
"formula_reduced": "ThAl2Ni3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.7314847333333336,
"spacegroup": 191
},
{
"id": "jvasp-99943",
"created_at": "2022-09-04T14:36:15.999413Z",
"updated_at": "2022-09-04T14:36:15.999429Z",
"structure_string": "Nd1 Al2 Pt3\n1.0\n5.631134 0.000000 -0.000000\n-2.815567 4.876706 0.000000\n0.000000 0.000000 3.971135\nNd Al Pt\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666666 0.333333 0.000000 Al\n0.333333 0.666668 0.000000 Al\n0.500000 0.500000 0.499999 Pt\n0.500000 -0.000000 0.499999 Pt\n-0.000000 0.500000 0.499999 Pt\n",
"nsites": 6,
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"elements": [
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"Al",
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"chemical_system": "Al-Nd-Pt",
"density": 11.929636695535859,
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"volume": 109.05286698141272,
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"formula_full": "Nd1 Al2 Pt3",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 2.19888355,
"spacegroup": 191
},
{
"id": "jvasp-86293",
"created_at": "2022-09-04T14:36:16.012457Z",
"updated_at": "2022-09-04T14:36:16.012476Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.217850 0.117115 11.095191\n2.133584 3.640301 11.095191\n0.197969 0.117115 11.868208\nCa Si Br\n3 1 2\ndirect\n0.451224 0.451226 0.451225 Ca\n0.571094 0.571096 0.571094 Ca\n0.000860 0.000860 0.000860 Ca\n0.285851 0.285853 0.285852 Si\n0.841990 0.841994 0.841991 Br\n0.727977 0.727980 0.727978 Br\n",
"nsites": 6,
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"elements": [
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"Si",
"Br"
],
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"density": 3.0308824877618656,
"density_atomic": 0.035541912308304655,
"volume": 168.81477698649465,
"volume_molar": 16.943772489677993,
"formula_full": "Ca3 Si1 Br2",
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"spacegroup": 160
},
{
"id": "jvasp-48131",
"created_at": "2022-09-04T14:36:09.998962Z",
"updated_at": "2022-09-04T14:36:09.998987Z",
"structure_string": "Fe2 O3 F1\n1.0\n4.379777 -0.132719 0.000000\n-0.132719 4.379777 0.000000\n0.000000 0.000000 2.859673\nFe O F\n2 3 1\ndirect\n0.023366 0.976634 0.000000 Fe\n0.479155 0.520845 0.499999 Fe\n0.198633 0.801368 0.499999 O\n0.300635 0.305294 0.000000 O\n0.694707 0.699366 0.000000 O\n0.803506 0.196494 0.499999 F\n",
"nsites": 6,
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"elements": [
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"O",
"F"
],
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"density": 5.414017978995655,
"density_atomic": 0.10947875590244519,
"volume": 54.80515329701505,
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"formula_full": "Fe2 O3 F1",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 2.31412196375,
"spacegroup": 38
},
{
"id": "jvasp-100786",
"created_at": "2022-09-04T14:36:35.304571Z",
"updated_at": "2022-09-04T14:36:35.304596Z",
"structure_string": "Yb2 Fe3 Cu1\n1.0\n4.342238 0.028248 2.831557\n1.548370 4.056893 2.831557\n0.040733 0.028248 5.183733\nYb Fe Cu\n2 3 1\ndirect\n0.123908 0.123909 0.123909 Yb\n0.876091 0.876092 0.876092 Yb\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000001 Fe\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
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"Fe",
"Cu"
],
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"density": 10.60154551042462,
"density_atomic": 0.06637038818567391,
"volume": 90.40176144841509,
"volume_molar": 9.07353553990495,
"formula_full": "Yb2 Fe3 Cu1",
"formula_reduced": "Yb2Fe3Cu",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.521804725,
"spacegroup": 166
},
{
"id": "jvasp-100002",
"created_at": "2022-09-04T14:36:31.208677Z",
"updated_at": "2022-09-04T14:36:31.208698Z",
"structure_string": "Eu2 Al3 Ag1\n1.0\n4.871725 -0.013663 2.718707\n1.589908 4.605007 2.718707\n-0.019228 -0.013663 5.578952\nEu Al Ag\n2 3 1\ndirect\n0.121735 0.121736 0.121735 Eu\n0.878265 0.878266 0.878264 Eu\n-0.000000 0.500001 0.500000 Al\n0.500000 0.500001 -0.000000 Al\n0.500000 0.000001 0.500000 Al\n0.500000 0.500001 0.500000 Ag\n",
"nsites": 6,
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"elements": [
"Eu",
"Al",
"Ag"
],
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"density": 6.512142410800422,
"density_atomic": 0.04775375248371108,
"volume": 125.64457635128494,
"volume_molar": 12.610822075300085,
"formula_full": "Eu2 Al3 Ag1",
"formula_reduced": "Eu2Al3Ag",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.3659809433333332,
"spacegroup": 166
},
{
"id": "jvasp-85471",
"created_at": "2022-09-04T14:36:09.991551Z",
"updated_at": "2022-09-04T14:36:09.991571Z",
"structure_string": "Ag3 C6 N9\n1.0\n3.450248 0.000000 -0.000000\n-1.725124 2.988002 -0.000000\n-0.000000 -0.000000 24.780251\nAg C N\n3 6 9\ndirect\n0.000000 0.277937 0.666667 Ag\n0.277937 -0.000000 0.333333 Ag\n0.722064 0.722062 0.000000 Ag\n0.463466 0.383666 0.453915 C\n0.616334 0.079799 0.787248 C\n0.536536 0.920200 0.879418 C\n0.920202 0.536534 0.120582 C\n0.079800 0.616333 0.212752 C\n0.383667 0.463465 0.546085 C\n0.599243 0.842403 0.923638 N\n0.243162 0.400758 0.590305 N\n0.420864 0.999999 0.833333 N\n0.400758 0.243161 0.409695 N\n1.000001 0.420863 0.166667 N\n0.579138 0.579137 0.500000 N\n0.842405 0.599242 0.076362 N\n0.157597 0.756838 0.256972 N\n0.756839 0.157596 0.743028 N\n",
"nsites": 18,
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"elements": [
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"C",
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],
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"density": 3.3912301165315974,
"density_atomic": 0.07045885922991776,
"volume": 255.46822921533993,
"volume_molar": 8.547031311348452,
"formula_full": "Ag3 C6 N9",
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"energy_above_hull": 5.102924501666666,
"spacegroup": 152
},
{
"id": "jvasp-43819",
"created_at": "2022-09-04T14:36:10.027496Z",
"updated_at": "2022-09-04T14:36:10.027521Z",
"structure_string": "Mn8 O4 F12\n1.0\n4.785099 -0.143349 0.000000\n-0.143349 4.785099 0.000000\n0.000000 0.000000 12.653568\nMn O F\n8 4 12\ndirect\n0.952502 0.952502 0.000000 Mn\n0.024740 0.024740 0.249233 Mn\n0.025695 0.025695 0.500000 Mn\n0.024740 0.024740 0.750767 Mn\n0.487800 0.487800 0.625250 Mn\n0.488715 0.488715 0.124765 Mn\n0.487800 0.487800 0.374751 Mn\n0.488715 0.488715 0.875235 Mn\n0.316846 0.316846 0.751721 O\n0.660221 0.660221 0.000000 O\n0.316846 0.316846 0.248279 O\n0.316479 0.316479 0.500000 O\n0.818945 0.210085 0.624458 F\n0.188796 0.785760 0.125407 F\n0.210085 0.818945 0.375542 F\n0.210085 0.818945 0.624458 F\n0.188796 0.785760 0.874593 F\n0.264852 0.264852 0.000000 F\n0.711832 0.711832 0.256105 F\n0.713216 0.713216 0.500000 F\n0.711832 0.711832 0.743895 F\n0.785760 0.188796 0.125407 F\n0.818945 0.210085 0.375542 F\n0.785760 0.188796 0.874593 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.196123743821876,
"density_atomic": 0.08290988516699314,
"volume": 289.4709111182622,
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"formula_full": "Mn8 O4 F12",
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"spacegroup": 38
},
{
"id": "jvasp-102213",
"created_at": "2022-09-04T14:36:36.272260Z",
"updated_at": "2022-09-04T14:36:36.272286Z",
"structure_string": "Dy2 Ga3 Ni1\n1.0\n4.258815 0.000000 0.000000\n-2.129409 3.688243 0.000000\n0.000000 0.000000 7.478544\nDy Ga Ni\n2 3 1\ndirect\n0.666668 0.333333 0.772787 Dy\n0.666668 0.333333 0.234560 Dy\n0.333333 0.666667 0.012707 Ga\n0.333333 0.666667 0.458851 Ga\n0.000000 0.000000 0.547287 Ga\n0.000000 0.000000 0.973807 Ni\n",
"nsites": 6,
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],
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"density": 8.380648968769698,
"density_atomic": 0.05107706047897907,
"volume": 117.46956351314147,
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"formula_full": "Dy2 Ga3 Ni1",
"formula_reduced": "Dy2Ga3Ni",
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"energy_above_hull": 0.3605870625,
"spacegroup": 156
},
{
"id": "jvasp-86896",
"created_at": "2022-09-04T14:36:15.564200Z",
"updated_at": "2022-09-04T14:36:15.564231Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.218038 0.117048 11.095358\n2.133617 3.640499 11.095358\n0.197855 0.117048 11.868432\nCa Si Br\n3 1 2\ndirect\n0.451224 0.451224 0.451222 Ca\n0.571103 0.571103 0.571101 Ca\n0.000854 0.000854 0.000854 Ca\n0.285853 0.285853 0.285852 Si\n0.841986 0.841986 0.841982 Br\n0.727984 0.727984 0.727981 Br\n",
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"formula_full": "Ca3 Si1 Br2",
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"spacegroup": 160
}
]
}