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{
"id": "jvasp-117551",
"created_at": "2022-09-04T14:38:51.325652Z",
"updated_at": "2022-09-04T14:38:51.325671Z",
"structure_string": "Ba1 C1\n1.0\n4.133360 -0.388587 0.805700\n-2.204689 -3.350064 -1.336892\n0.543356 -3.880984 -4.523502\nBa C\n1 1\ndirect\n0.980625 0.349589 0.154191 Ba\n0.980618 0.349586 0.654178 C\n",
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"volume": 53.70934359759143,
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{
"id": "jvasp-117483",
"created_at": "2022-09-04T14:38:51.325447Z",
"updated_at": "2022-09-04T14:38:51.325474Z",
"structure_string": "B2 H1\n1.0\n2.947540 0.000000 0.000000\n-1.473770 2.552645 0.000000\n-0.000000 0.000000 2.595041\nB H\n2 1\ndirect\n0.333333 0.666665 0.000000 B\n0.666667 0.333333 0.000000 B\n0.000000 0.000000 0.000000 H\n",
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"volume": 19.525148801316476,
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{
"id": "jvasp-119143",
"created_at": "2022-09-04T14:38:51.324887Z",
"updated_at": "2022-09-04T14:38:51.324914Z",
"structure_string": "Sr3 Nd1 Mn2 O8\n1.0\n6.753506 -0.037717 0.000000\n-4.527853 5.010968 0.000000\n-0.000000 -0.000000 5.448675\nSr Nd Mn O\n3 1 2 8\ndirect\n0.643930 0.356070 -0.000000 Sr\n0.358560 0.641440 -0.000000 Sr\n0.855503 0.144497 0.500000 Sr\n0.137552 0.862448 0.500000 Nd\n0.498644 0.501356 0.500000 Mn\n0.998403 0.001596 -0.000000 Mn\n0.843120 0.156880 -0.000000 O\n0.331291 0.668710 0.500000 O\n0.658541 0.341459 0.500000 O\n0.160139 0.839862 -0.000000 O\n0.249565 0.242406 0.255572 O\n0.757595 0.750435 0.744429 O\n0.249565 0.242406 0.744429 O\n0.757595 0.750435 0.255572 O\n",
"nsites": 14,
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"elements": [
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"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O-Sr",
"density": 5.837758974004189,
"density_atomic": 0.0763103364903339,
"volume": 183.46138470734374,
"volume_molar": 7.891644876658111,
"formula_full": "Sr3 Nd1 Mn2 O8",
"formula_reduced": "Sr3NdMn2O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.2428730651970445,
"spacegroup": 38
},
{
"id": "jvasp-118700",
"created_at": "2022-09-04T14:38:51.324237Z",
"updated_at": "2022-09-04T14:38:51.324262Z",
"structure_string": "Mg1 Sb1 O1\n1.0\n3.014473 1.188693 0.000000\n0.285098 6.519804 0.000000\n0.000000 0.000000 3.245804\nMg Sb O\n1 1 1\ndirect\n-0.054677 -0.120722 0.000000 Mg\n-0.030704 0.405217 0.000000 Sb\n0.308606 0.045940 0.000000 O\n",
"nsites": 3,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Sb",
"density": 4.2926199278553625,
"density_atomic": 0.047852757503176836,
"volume": 62.692311927914226,
"volume_molar": 12.584730899990882,
"formula_full": "Mg1 Sb1 O1",
"formula_reduced": "MgSbO",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-122563",
"created_at": "2022-09-04T14:38:51.320914Z",
"updated_at": "2022-09-04T14:38:51.320934Z",
"structure_string": "Fe1 Sn7\n1.0\n6.454179 0.000000 0.000000\n-0.000000 6.454179 -0.000000\n0.000000 -0.000000 6.454179\nFe Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Fe\n0.231115 0.231115 0.731115 Sn\n0.000000 0.500000 0.000000 Sn\n0.231115 0.768886 0.268885 Sn\n0.500000 0.000000 0.000000 Sn\n0.768886 0.231115 0.268885 Sn\n0.500000 0.500000 0.500000 Sn\n0.768886 0.768886 0.731115 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Fe-Sn",
"density": 5.4772064384015575,
"density_atomic": 0.029755480595191727,
"volume": 268.85803354467555,
"volume_molar": 20.238761530785474,
"formula_full": "Fe1 Sn7",
"formula_reduced": "FeSn7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.956137175,
"spacegroup": 215
},
{
"id": "jvasp-122562",
"created_at": "2022-09-04T14:38:51.315254Z",
"updated_at": "2022-09-04T14:38:51.315283Z",
"structure_string": "Sn7 F1\n1.0\n6.468947 -0.000000 0.000000\n0.000000 6.468947 -0.000000\n0.000000 0.000000 6.468947\nSn F\n7 1\ndirect\n0.235192 0.235192 0.735192 Sn\n0.000000 0.500000 0.000000 Sn\n0.235192 0.764809 0.264808 Sn\n0.500000 0.000000 0.000000 Sn\n0.764809 0.235192 0.264808 Sn\n0.500000 0.500000 0.500000 Sn\n0.764809 0.764809 0.735192 Sn\n0.000000 0.000000 0.500000 F\n",
"nsites": 8,
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"elements": [
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"F"
],
"chemical_system": "F-Sn",
"density": 5.213760770585088,
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"volume": 270.70780593771514,
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"formula_full": "Sn7 F1",
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"spacegroup": 215
},
{
"id": "jvasp-117487",
"created_at": "2022-09-04T14:38:51.313793Z",
"updated_at": "2022-09-04T14:38:51.313813Z",
"structure_string": "B3 H1\n1.0\n3.199502 0.150877 0.597437\n0.136626 -3.231658 0.416133\n-0.858385 -1.684289 -2.273749\nB H\n3 1\ndirect\n0.041819 0.047478 -0.011708 B\n0.532499 0.556809 0.478915 B\n0.129282 0.644244 0.733606 B\n0.591017 0.105850 0.732897 H\n",
"nsites": 4,
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"elements": [
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"density": 2.3185247610379554,
"density_atomic": 0.16701064588903383,
"volume": 23.95056901137729,
"volume_molar": 3.605842446715202,
"formula_full": "B3 H1",
"formula_reduced": "B3H",
"formula_anonymous": "AB3",
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"spacegroup": 44
},
{
"id": "jvasp-119422",
"created_at": "2022-09-04T14:38:51.312643Z",
"updated_at": "2022-09-04T14:38:51.312660Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.840785 -0.014689 -0.066511\n-1.477194 8.490738 -4.071832\n0.227597 0.115164 9.489633\nLi Mn Co O\n8 2 4 14\ndirect\n0.925715 0.851161 0.218746 Li\n0.215945 0.431643 0.360786 Li\n0.509787 0.019225 0.514217 Li\n0.775411 0.550401 0.637633 Li\n0.076609 0.153653 0.778764 Li\n0.351739 0.703082 0.926957 Li\n0.647376 0.295271 0.067763 Li\n0.142827 0.285327 0.580144 Li\n0.998053 0.996090 0.996763 Mn\n0.575341 0.150805 0.295313 Mn\n0.428194 0.856551 0.713681 Co\n0.712882 0.425563 0.850939 Co\n0.286244 0.572550 0.142258 Co\n0.857155 0.714437 0.429145 Co\n0.814654 0.628952 0.038659 O\n0.468371 0.937118 0.100705 O\n0.758224 0.516959 0.246774 O\n0.037456 0.075418 0.378469 O\n0.329777 0.660094 0.535107 O\n0.612244 0.224486 0.690140 O\n0.899109 0.798758 0.819873 O\n0.187011 0.374293 0.963279 O\n0.385639 0.771026 0.325262 O\n0.672059 0.344214 0.445118 O\n0.955788 0.911323 0.610535 O\n0.247115 0.493640 0.760790 O\n0.529821 0.059223 0.897292 O\n0.099509 0.198731 0.174890 O\n",
"nsites": 28,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.509868808651514,
"density_atomic": 0.12164760532472922,
"volume": 230.17304718211332,
"volume_molar": 4.9504803188886,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.555560252955665,
"spacegroup": 8
},
{
"id": "jvasp-111223",
"created_at": "2022-09-04T14:38:51.308547Z",
"updated_at": "2022-09-04T14:38:51.308569Z",
"structure_string": "Na3 Sb1 Br6\n1.0\n6.844539 -0.000000 3.951696\n2.281513 6.453093 3.951696\n-0.000000 -0.000000 7.903393\nNa Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.750686 0.249314 0.249315 Br\n0.249314 0.249314 0.750686 Br\n0.249314 0.750685 0.750686 Br\n0.249314 0.750685 0.249315 Br\n0.750686 0.249314 0.750686 Br\n0.750686 0.750685 0.249315 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-Na-Sb",
"density": 3.187847654825795,
"density_atomic": 0.028646679917626552,
"volume": 349.08059254178744,
"volume_molar": 21.0221246487085,
"formula_full": "Na3 Sb1 Br6",
"formula_reduced": "Na3SbBr6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-119553",
"created_at": "2022-09-04T14:38:51.306909Z",
"updated_at": "2022-09-04T14:38:51.306933Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n4.790584 -0.131475 -0.290517\n-1.811595 6.407262 -0.310643\n0.034837 -0.003621 8.033863\nLi Mn P O\n2 2 4 14\ndirect\n0.436778 0.522841 0.931233 Li\n0.060875 0.972962 0.441364 Li\n0.508541 0.500922 0.497709 Mn\n0.009818 0.007000 -0.000850 Mn\n0.564798 0.160435 0.763169 P\n0.125446 0.739863 0.695132 P\n0.890853 0.269392 0.300002 P\n0.450120 0.841815 0.230006 P\n0.192662 0.933315 0.201839 O\n0.696248 0.411462 0.316415 O\n0.359710 0.671967 0.352626 O\n0.700852 0.029273 0.338966 O\n0.141664 0.286460 0.434150 O\n0.879218 0.715568 0.557907 O\n0.815656 0.069895 0.803487 O\n0.660505 0.335648 0.645431 O\n0.319459 0.592782 0.687437 O\n0.977862 0.259749 0.119949 O\n0.038148 0.751732 0.874743 O\n0.416251 0.219583 0.912161 O\n0.322717 0.972142 0.648499 O\n0.580733 0.785874 0.073765 O\n",
"nsites": 22,
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"P",
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],
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"volume": 244.74109691928808,
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"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 1
},
{
"id": "jvasp-118681",
"created_at": "2022-09-04T14:38:51.306497Z",
"updated_at": "2022-09-04T14:38:51.306517Z",
"structure_string": "Mg2 Cl2\n1.0\n3.392004 -0.565161 -0.415341\n-0.717355 -5.204728 1.221021\n-0.391445 1.589576 -5.364815\nMg Cl\n2 2\ndirect\n0.196184 0.891351 0.009377 Mg\n0.696037 0.639005 0.505954 Mg\n0.196092 0.446004 0.119189 Cl\n0.696088 0.084438 0.396033 Cl\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cl-Mg",
"density": 2.159666202474255,
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"spacegroup": 63
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{
"id": "jvasp-117573",
"created_at": "2022-09-04T14:38:51.302991Z",
"updated_at": "2022-09-04T14:38:51.303014Z",
"structure_string": "Ba1 Tc1 Cl1\n1.0\n0.000000 3.844495 3.844495\n3.844495 0.000000 3.844495\n3.844495 3.844495 0.000000\nBa Tc Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.499999 0.499999 0.499999 Tc\n0.000000 0.000000 0.000000 Cl\n",
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}
]
}