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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=492",
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"results": [
{
"id": "jvasp-27170",
"created_at": "2022-09-04T14:38:04.676690Z",
"updated_at": "2022-09-04T14:38:04.676722Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n3.659156 0.105066 -0.420452\n-0.778825 5.528735 -0.843088\n0.126970 -0.053920 5.644931\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.837174 0.601526 0.229129 H\n0.162825 0.770871 0.398473 H\n0.162826 0.398474 0.770871 H\n0.837175 0.229129 0.601526 H\n0.444996 0.753993 0.753993 Cl\n0.555003 0.246007 0.246006 Cl\n-0.000001 0.753960 0.246039 O\n-0.000000 0.246039 0.753960 O\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.07842343383998335,
"volume": 114.76161600324426,
"volume_molar": 7.679006726851173,
"formula_full": "Mn1 H4 Cl2 O2",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-44645",
"created_at": "2022-09-04T14:38:03.984593Z",
"updated_at": "2022-09-04T14:38:03.984620Z",
"structure_string": "Mn4 Ni1 O8\n1.0\n-0.058765 2.972402 -5.029060\n1.583912 -2.515920 -5.029060\n-5.032244 1.483821 -2.577568\nMn Ni O\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.465230 0.264308 0.799077 O\n0.986203 0.278741 0.778477 O\n0.500262 0.764682 0.778478 O\n0.975974 0.751477 0.775501 O\n0.024026 0.248524 0.224498 O\n0.499738 0.235319 0.221521 O\n0.013797 0.721260 0.221522 O\n0.534770 0.735693 0.200922 O\n",
"nsites": 13,
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],
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"density": 4.876818730271545,
"density_atomic": 0.09393633071047562,
"volume": 138.39160952611343,
"volume_molar": 6.41087501976317,
"formula_full": "Mn4 Ni1 O8",
"formula_reduced": "Mn4NiO8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 3.4021261050397875,
"spacegroup": 12
},
{
"id": "jvasp-29266",
"created_at": "2022-09-04T14:38:04.236790Z",
"updated_at": "2022-09-04T14:38:04.236800Z",
"structure_string": "Tb5 Br8\n1.0\n3.780344 -0.000000 0.704581\n1.697954 9.808444 1.383615\n-0.011547 -0.186178 10.555731\nTb Br\n5 8\ndirect\n0.155159 0.359738 0.329942 Tb\n0.844838 0.640261 0.670057 Tb\n0.483300 0.648304 0.385095 Tb\n0.516698 0.351696 0.614905 Tb\n0.000000 0.000000 0.000000 Tb\n0.039695 0.159656 0.760953 Br\n0.960303 0.840343 0.239047 Br\n0.709902 0.154528 0.425667 Br\n0.290096 0.845471 0.574333 Br\n0.362288 0.177702 0.097720 Br\n0.329655 0.497538 0.843150 Br\n0.670342 0.502461 0.156850 Br\n0.637709 0.822297 0.902279 Br\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Tb",
"Br"
],
"chemical_system": "Br-Tb",
"density": 6.070364303319456,
"density_atomic": 0.033143825920937446,
"volume": 392.2299142836044,
"volume_molar": 18.16972118537385,
"formula_full": "Tb5 Br8",
"formula_reduced": "Tb5Br8",
"formula_anonymous": "A5B8",
"energy_above_hull": 0.6655038461538463,
"spacegroup": 12
},
{
"id": "jvasp-76906",
"created_at": "2022-09-04T14:38:04.317926Z",
"updated_at": "2022-09-04T14:38:04.317943Z",
"structure_string": "Na1 Hg2 Bi1\n1.0\n-8.708758 -0.359431 -9.991424\n-4.912758 -1.699838 -1.926922\n-4.303506 3.302189 -5.276802\nNa Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.746699 0.000168 0.022960 Hg\n0.253299 -0.000164 0.977042 Hg\n0.499999 0.000001 0.000001 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Na",
"density": 9.736073967582957,
"density_atomic": 0.03704145445905374,
"volume": 107.98712033356219,
"volume_molar": 16.25784097289424,
"formula_full": "Na1 Hg2 Bi1",
"formula_reduced": "NaHg2Bi",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-45864",
"created_at": "2022-09-04T14:38:04.117107Z",
"updated_at": "2022-09-04T14:38:04.117132Z",
"structure_string": "Li3 Fe2 Ni2 O8\n1.0\n5.588299 0.007087 0.014548\n-0.007050 5.733389 -0.041048\n-2.774511 -2.840199 4.184370\nLi Fe Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.709348 0.226040 0.452140 O\n0.255917 0.779120 0.006689 O\n0.243703 0.231296 0.462600 O\n0.744079 0.772421 0.993288 O\n0.255921 0.227580 0.006712 O\n0.756298 0.768704 0.537400 O\n0.744083 0.220880 -0.006689 O\n0.290653 0.773961 0.547860 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.695240459676278,
"density_atomic": 0.11223514055487248,
"volume": 133.64798160221847,
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"formula_full": "Li3 Fe2 Ni2 O8",
"formula_reduced": "Li3Fe2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.4063735866666667,
"spacegroup": 12
},
{
"id": "jvasp-11677",
"created_at": "2022-09-04T14:38:04.293139Z",
"updated_at": "2022-09-04T14:38:04.293159Z",
"structure_string": "Ni2 P2 O7\n1.0\n4.428927 0.047736 -0.641062\n-0.951193 5.008662 -1.250269\n0.043765 -0.022173 5.249021\nNi P O\n2 2 7\ndirect\n0.500000 0.313483 0.686518 Ni\n0.500001 0.686518 0.313482 Ni\n0.907999 0.221093 0.221091 P\n0.092001 0.778909 0.778908 P\n0.276341 0.924553 0.614348 O\n0.723660 0.385652 0.075448 O\n0.723660 0.075448 0.385653 O\n0.276341 0.614348 0.924552 O\n-0.000000 0.000000 0.000000 O\n0.219124 0.380562 0.380560 O\n0.780876 0.619440 0.619439 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 4.1461202344054895,
"density_atomic": 0.09427576955589016,
"volume": 116.67897331221246,
"volume_molar": 6.3877927365311535,
"formula_full": "Ni2 P2 O7",
"formula_reduced": "Ni2P2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.583311845454545,
"spacegroup": 12
},
{
"id": "jvasp-30503",
"created_at": "2022-09-04T14:38:04.315892Z",
"updated_at": "2022-09-04T14:38:04.315925Z",
"structure_string": "Cu1 H1 O2\n1.0\n1.381958 2.150208 1.100076\n-0.047231 -0.037533 -3.386774\n-3.801188 2.162180 0.549001\nCu H O\n1 1 2\ndirect\n0.500000 -0.000000 -0.000000 Cu\n-0.000000 0.000000 0.500000 H\n0.914441 0.828878 0.237251 O\n0.085561 0.171121 0.762749 O\n",
"nsites": 4,
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"elements": [
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O",
"density": 4.268730289733223,
"density_atomic": 0.10649887172599266,
"volume": 37.55908335152568,
"volume_molar": 5.654652168986506,
"formula_full": "Cu1 H1 O2",
"formula_reduced": "CuHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5677493625,
"spacegroup": 12
},
{
"id": "jvasp-36793",
"created_at": "2022-09-04T14:38:04.921994Z",
"updated_at": "2022-09-04T14:38:04.922014Z",
"structure_string": "Ag2 Pt2 O4\n1.0\n-1.197781 -2.739085 -0.863988\n-0.004800 0.007015 5.588512\n-5.844355 2.723853 -0.533117\nAg Pt O\n2 2 4\ndirect\n0.360587 0.721172 0.551010 Ag\n0.639414 0.278828 0.448990 Ag\n0.884366 0.768732 0.056440 Pt\n0.115635 0.231267 0.943561 Pt\n0.317072 0.634140 0.870909 O\n0.568626 0.137249 0.750982 O\n0.431376 0.862750 0.249018 O\n0.682929 0.365859 0.129092 O\n",
"nsites": 8,
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"elements": [
"Ag",
"Pt",
"O"
],
"chemical_system": "Ag-O-Pt",
"density": 10.3303777764338,
"density_atomic": 0.07429264470941592,
"volume": 107.68226156560654,
"volume_molar": 8.105971706290257,
"formula_full": "Ag2 Pt2 O4",
"formula_reduced": "AgPtO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.678696415,
"spacegroup": 12
},
{
"id": "jvasp-46111",
"created_at": "2022-09-04T14:38:04.450317Z",
"updated_at": "2022-09-04T14:38:04.450342Z",
"structure_string": "Y2 Ge2 O7\n1.0\n3.527925 4.589944 -0.022783\n-3.527925 4.589944 0.022783\n-1.015126 0.000000 4.895967\nY Ge O\n2 2 7\ndirect\n0.694774 0.694774 -0.000000 Y\n0.305225 0.305225 0.000000 Y\n0.230041 0.769958 0.410794 Ge\n0.769957 0.230042 0.589206 Ge\n0.081350 0.599674 0.213585 O\n0.400325 0.918649 0.213585 O\n0.399137 0.600862 0.726456 O\n-0.000000 0.000000 0.500000 O\n0.600861 0.399138 0.273544 O\n0.918649 0.400325 0.786416 O\n0.599674 0.081350 0.786416 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Ge",
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],
"chemical_system": "Ge-O-Y",
"density": 4.562599990090466,
"density_atomic": 0.06946713320776672,
"volume": 158.34826474126262,
"volume_molar": 8.669050357942078,
"formula_full": "Y2 Ge2 O7",
"formula_reduced": "Y2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.420175209090909,
"spacegroup": 12
},
{
"id": "jvasp-45241",
"created_at": "2022-09-04T14:38:04.402067Z",
"updated_at": "2022-09-04T14:38:04.402086Z",
"structure_string": "Li2 Ni2 Sn2 O8\n1.0\n5.885014 -0.003529 -0.002864\n2.939478 5.281449 -0.100999\n2.939165 1.665391 5.012573\nLi Ni Sn O\n2 2 2 8\ndirect\n0.119992 0.126570 0.126548 Li\n0.880007 0.873431 0.873450 Li\n0.000004 0.500000 0.500001 Ni\n0.499998 0.500000 0.499999 Ni\n0.499997 0.000001 0.500002 Sn\n0.499997 0.500004 0.000000 Sn\n0.267311 0.249612 0.249564 O\n0.245098 0.281965 0.705485 O\n0.245185 0.705391 0.282084 O\n0.719443 0.270051 0.270082 O\n0.280557 0.729948 0.729920 O\n0.754901 0.718036 0.294511 O\n0.754816 0.294605 0.717916 O\n0.732690 0.750389 0.750437 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.257583543554792,
"density_atomic": 0.0892452171496636,
"volume": 156.87115172258586,
"volume_molar": 6.747858263262347,
"formula_full": "Li2 Ni2 Sn2 O8",
"formula_reduced": "LiNiSnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6982683000000005,
"spacegroup": 12
},
{
"id": "jvasp-5812",
"created_at": "2022-09-04T14:38:04.461806Z",
"updated_at": "2022-09-04T14:38:04.461827Z",
"structure_string": "Ga2 Pd1 Br8\n1.0\n7.116660 -0.009915 0.453188\n0.258448 6.633327 3.246533\n-0.014347 0.141189 7.388346\nGa Pd Br\n2 1 8\ndirect\n0.665727 0.214481 0.214482 Ga\n0.334273 0.785519 0.785518 Ga\n0.000000 0.000000 0.000000 Pd\n0.145648 0.105161 0.655428 Br\n0.145648 0.655428 0.105161 Br\n0.854352 0.894839 0.344573 Br\n0.306650 0.605665 0.605665 Br\n0.854352 0.344572 0.894840 Br\n0.361722 0.160904 0.160904 Br\n0.638278 0.839096 0.839096 Br\n0.693350 0.394335 0.394335 Br\n",
"nsites": 11,
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"elements": [
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],
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"density": 4.252724331464184,
"density_atomic": 0.031828740999352755,
"volume": 345.59959503970606,
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"formula_full": "Ga2 Pd1 Br8",
"formula_reduced": "Ga2PdBr8",
"formula_anonymous": "AB2C8",
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"spacegroup": 12
},
{
"id": "jvasp-12032",
"created_at": "2022-09-04T14:38:04.545994Z",
"updated_at": "2022-09-04T14:38:04.546007Z",
"structure_string": "Ti6 Cl18\n1.0\n6.019427 0.000000 0.080532\n3.009713 5.183051 0.040265\n-0.144477 0.000000 17.616810\nTi Cl\n6 18\ndirect\n0.328801 0.677642 0.333278 Ti\n0.671198 0.322358 0.666722 Ti\n0.338822 0.322356 0.000000 Ti\n0.993555 0.677642 0.666722 Ti\n0.661178 0.677644 0.000000 Ti\n0.006445 0.322358 0.333278 Ti\n0.999718 0.342260 0.078413 Cl\n0.667308 0.342261 0.411693 Cl\n0.325668 0.342249 0.254864 Cl\n0.011379 -0.000000 0.251006 Cl\n0.000281 0.657740 0.921587 Cl\n0.341978 0.657740 0.078413 Cl\n0.332691 0.657739 0.588307 Cl\n0.009569 0.657739 0.411693 Cl\n0.343707 -0.000000 0.917744 Cl\n0.990431 0.342261 0.588307 Cl\n0.656292 -0.000000 0.082256 Cl\n0.323832 -0.000000 0.415555 Cl\n0.676168 -0.000000 0.584445 Cl\n0.988621 -0.000000 0.748994 Cl\n0.674331 0.657750 0.745137 Cl\n0.658021 0.342260 0.921587 Cl\n0.332081 0.342249 0.745137 Cl\n0.667919 0.657750 0.254864 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-Ti",
"density": 2.795389889547236,
"density_atomic": 0.04366120213129267,
"volume": 549.6871095722494,
"volume_molar": 13.792888115840121,
"formula_full": "Ti6 Cl18",
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"formula_anonymous": "AB3",
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"spacegroup": 12
}
]
}