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{
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"results": [
{
"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",
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{
"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,
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"elements": [
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],
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"density_atomic": 0.09427576955589016,
"volume": 116.67897331221246,
"volume_molar": 6.3877927365311535,
"formula_full": "Ni2 P2 O7",
"formula_reduced": "Ni2P2O7",
"formula_anonymous": "A2B2C7",
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"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": [
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"H",
"O"
],
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"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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],
"chemical_system": "Ge-O-Y",
"density": 4.562599990090466,
"density_atomic": 0.06946713320776672,
"volume": 158.34826474126262,
"volume_molar": 8.669050357942078,
"formula_full": "Y2 Ge2 O7",
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"formula_anonymous": "A2B2C7",
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"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": [
"Li",
"Ni",
"Sn",
"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,
"nelements": 3,
"elements": [
"Ga",
"Pd",
"Br"
],
"chemical_system": "Br-Ga-Pd",
"density": 4.252724331464184,
"density_atomic": 0.031828740999352755,
"volume": 345.59959503970606,
"volume_molar": 18.920449162982795,
"formula_full": "Ga2 Pd1 Br8",
"formula_reduced": "Ga2PdBr8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.0,
"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": [
"Ti",
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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
},
{
"id": "jvasp-46191",
"created_at": "2022-09-04T14:38:04.729615Z",
"updated_at": "2022-09-04T14:38:04.729640Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n3.469542 3.634607 -0.038444\n-3.469542 3.634607 0.038444\n-0.067435 0.000000 6.068910\nLi Fe B O\n4 2 2 8\ndirect\n0.323305 0.676696 0.716291 Li\n0.176545 0.176545 0.500000 Li\n0.823456 0.823455 0.500000 Li\n0.676696 0.323305 0.283709 Li\n0.195232 0.195232 -0.000000 Fe\n0.804769 0.804769 0.000000 Fe\n0.318141 0.681859 0.256486 B\n0.681860 0.318141 0.743514 B\n0.199108 0.800893 0.029713 O\n0.198697 0.801304 0.437681 O\n0.614977 0.717231 0.245950 O\n0.282770 0.385024 0.245950 O\n0.385025 0.282769 0.754050 O\n0.717232 0.614976 0.754050 O\n0.801305 0.198696 0.562319 O\n0.800894 0.199107 0.970287 O\n",
"nsites": 16,
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"B",
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],
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"density_atomic": 0.10454497329567376,
"volume": 153.04418276284648,
"volume_molar": 5.76033506935642,
"formula_full": "Li4 Fe2 B2 O8",
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"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5007377604166665,
"spacegroup": 12
},
{
"id": "jvasp-30436",
"created_at": "2022-09-04T14:38:04.712492Z",
"updated_at": "2022-09-04T14:38:04.712514Z",
"structure_string": "Co5 Sn1 O12\n1.0\n2.499401 4.341570 0.481802\n-2.527688 4.345391 0.240900\n0.419411 0.728533 8.678476\nCo Sn O\n5 1 12\ndirect\n0.166567 0.666863 0.500000 Co\n0.666668 0.666663 -0.000000 Co\n0.333331 0.333337 -0.000000 Co\n0.833431 0.333138 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.038144 0.363707 0.884890 O\n0.325580 0.000000 0.115100 O\n0.598147 0.363708 0.115111 O\n0.799337 0.667042 0.602563 O\n0.131147 -0.000000 0.605929 O\n0.200661 0.332958 0.397437 O\n0.533618 0.667042 0.397437 O\n0.674419 -0.000000 0.884900 O\n0.401851 0.636293 0.884890 O\n0.961855 0.636293 0.115111 O\n0.466380 0.332958 0.602563 O\n0.868852 0.000000 0.394071 O\n",
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"density_atomic": 0.09588275394129066,
"volume": 187.72927622647825,
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"formula_full": "Co5 Sn1 O12",
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"spacegroup": 12
},
{
"id": "jvasp-29268",
"created_at": "2022-09-04T14:38:04.996813Z",
"updated_at": "2022-09-04T14:38:04.996829Z",
"structure_string": "Sc5 N1 Cl8\n1.0\n3.434631 -0.000000 0.654715\n1.510596 8.776044 1.411806\n-0.018069 0.024633 9.431189\nSc N Cl\n5 1 8\ndirect\n0.840491 0.645751 0.673267 Sc\n0.159510 0.354248 0.326733 Sc\n0.486751 0.636454 0.390046 Sc\n0.513250 0.363545 0.609954 Sc\n0.000000 0.000000 0.000000 Sc\n0.000001 0.500000 0.500000 N\n0.033006 0.175331 0.758657 Cl\n0.966995 0.824668 0.241343 Cl\n0.330981 0.501612 0.836426 Cl\n0.669020 0.498387 0.163574 Cl\n0.701948 0.163250 0.432856 Cl\n0.298053 0.836749 0.567144 Cl\n0.366563 0.165510 0.101366 Cl\n0.633439 0.834489 0.898634 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04924581879278368,
"volume": 284.28809477022065,
"volume_molar": 12.228735164989203,
"formula_full": "Sc5 N1 Cl8",
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"formula_anonymous": "AB5C8",
"energy_above_hull": 1.52603586,
"spacegroup": 12
},
{
"id": "jvasp-109909",
"created_at": "2022-09-04T14:38:11.770351Z",
"updated_at": "2022-09-04T14:38:11.770371Z",
"structure_string": "Hg1 Pt1 O2\n1.0\n3.183365 -0.020604 -0.242052\n1.591225 2.757216 -0.242052\n-0.616678 -0.353456 7.573776\nHg Pt O\n1 1 2\ndirect\n0.499998 0.500001 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n0.634665 0.634669 0.873302 O\n0.365330 0.365333 0.126699 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.731788044187601,
"density_atomic": 0.060446526625885025,
"volume": 66.1741910293168,
"volume_molar": 9.962757326441878,
"formula_full": "Hg1 Pt1 O2",
"formula_reduced": "HgPtO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
}
]
}