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{
"id": "jvasp-121206",
"created_at": "2022-09-04T14:38:55.039022Z",
"updated_at": "2022-09-04T14:38:55.039050Z",
"structure_string": "Li1 Te2\n1.0\n5.594443 0.000000 0.000000\n-2.797221 4.844930 -0.000000\n-0.000000 0.000000 3.248611\nLi Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.000000 Te\n0.666666 0.333334 0.000000 Te\n",
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"volume": 88.05257694588586,
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{
"id": "jvasp-123651",
"created_at": "2022-09-04T14:38:55.032890Z",
"updated_at": "2022-09-04T14:38:55.032920Z",
"structure_string": "Cd1 Se2\n1.0\n2.348027 -3.708797 -0.775432\n2.037901 3.529746 -0.000000\n-0.922855 0.532810 5.345610\nCd Se\n1 2\ndirect\n-0.000000 0.333364 0.166667 Cd\n0.789798 0.728218 0.434269 Se\n0.210204 -0.061579 0.899065 Se\n",
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"formula_full": "Cd1 Se2",
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},
{
"id": "jvasp-115624",
"created_at": "2022-09-04T14:38:45.236470Z",
"updated_at": "2022-09-04T14:38:45.236501Z",
"structure_string": "Be2 C1\n1.0\n2.971897 -0.614304 0.360426\n-0.426591 -2.773940 -1.209645\n-1.295977 -0.283518 -2.752899\nBe C\n2 1\ndirect\n0.479660 0.110888 0.602325 Be\n-0.020368 0.610922 0.602278 Be\n0.229655 0.860988 0.102259 C\n",
"nsites": 3,
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"elements": [
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"density": 2.471285919612141,
"density_atomic": 0.14865057392173436,
"volume": 20.18155679358172,
"volume_molar": 4.051205858896113,
"formula_full": "Be2 C1",
"formula_reduced": "Be2C",
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"spacegroup": 225
},
{
"id": "jvasp-113491",
"created_at": "2022-09-04T14:38:49.505980Z",
"updated_at": "2022-09-04T14:38:49.506008Z",
"structure_string": "Rb1 Cl2\n1.0\n5.585667 0.000000 -0.000000\n-2.792833 4.837329 0.000000\n-0.000000 0.000000 4.168470\nRb Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.333334 0.666667 0.000000 Cl\n0.666667 0.333333 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"density": 2.3054501728499943,
"density_atomic": 0.026635687297105245,
"volume": 112.63084622284325,
"volume_molar": 22.60929366239588,
"formula_full": "Rb1 Cl2",
"formula_reduced": "RbCl2",
"formula_anonymous": "AB2",
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"spacegroup": 191
},
{
"id": "jvasp-120220",
"created_at": "2022-09-04T14:38:52.698461Z",
"updated_at": "2022-09-04T14:38:52.698486Z",
"structure_string": "H1 Cl2\n1.0\n6.562012 0.000000 0.000000\n0.000000 3.693644 0.000000\n0.000000 0.000000 2.657467\nH Cl\n1 2\ndirect\n0.000000 0.117324 0.000000 H\n0.238256 0.117337 0.000000 Cl\n0.761743 0.117337 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cl-H",
"density": 1.8539680491664348,
"density_atomic": 0.04657590681506758,
"volume": 64.41098424367085,
"volume_molar": 12.929733786850933,
"formula_full": "H1 Cl2",
"formula_reduced": "HCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7857827116666667,
"spacegroup": 47
},
{
"id": "jvasp-123679",
"created_at": "2022-09-04T14:38:52.730505Z",
"updated_at": "2022-09-04T14:38:52.730531Z",
"structure_string": "Mg1 Se2\n1.0\n1.793342 -3.568046 -0.785312\n2.193349 3.798990 -0.000000\n-0.877633 0.506701 5.331486\nMg Se\n1 2\ndirect\n0.000000 0.333348 0.166667 Mg\n0.877341 0.771996 0.421616 Se\n0.122662 -0.105343 0.911719 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Mg-Se",
"density": 4.058595677923711,
"density_atomic": 0.0402383336021358,
"volume": 74.55577136128629,
"volume_molar": 14.966178320268096,
"formula_full": "Mg1 Se2",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-117698",
"created_at": "2022-09-04T14:38:53.625097Z",
"updated_at": "2022-09-04T14:38:53.625125Z",
"structure_string": "Be1 S2\n1.0\n3.526341 -0.573599 -0.168301\n1.248222 -5.196625 0.166486\n0.511514 -3.966576 -3.108439\nBe S\n1 2\ndirect\n0.006443 0.934110 0.964963 Be\n0.908015 0.375889 0.333119 S\n0.451795 0.840750 0.248568 S\n",
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"elements": [
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"density": 2.115853363786273,
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"volume": 57.40258408551783,
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"formula_full": "Be1 S2",
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"spacegroup": 5
},
{
"id": "jvasp-123650",
"created_at": "2022-09-04T14:38:52.448890Z",
"updated_at": "2022-09-04T14:38:52.448918Z",
"structure_string": "Ca1 Se2\n1.0\n2.385590 -3.907934 -1.001012\n2.191577 3.795921 -0.000001\n-1.159992 0.669721 5.514774\nCa Se\n1 2\ndirect\n0.000000 0.333354 0.166667 Ca\n0.804720 0.735684 0.428224 Se\n0.195280 -0.069037 0.905109 Se\n",
"nsites": 3,
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"elements": [
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"density": 3.601382648053306,
"density_atomic": 0.0328609883605291,
"volume": 91.29366308420117,
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"formula_full": "Ca1 Se2",
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{
"id": "jvasp-120383",
"created_at": "2022-09-04T14:38:53.125453Z",
"updated_at": "2022-09-04T14:38:53.125480Z",
"structure_string": "As2 P1\n1.0\n5.380414 0.000000 -1.230640\n0.000000 2.812861 0.000000\n-1.534893 0.000000 5.304696\nAs P\n2 1\ndirect\n-0.522469 0.000000 -0.448971 As\n0.217499 0.000000 0.810781 As\n0.704970 0.000000 0.038190 P\n",
"nsites": 3,
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"elements": [
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"density": 4.004986586256991,
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"volume": 74.96994630025485,
"volume_molar": 15.049318979659196,
"formula_full": "As2 P1",
"formula_reduced": "As2P",
"formula_anonymous": "AB2",
"energy_above_hull": 2.347609666666667,
"spacegroup": 38
},
{
"id": "jvasp-117474",
"created_at": "2022-09-04T14:38:50.070356Z",
"updated_at": "2022-09-04T14:38:50.070376Z",
"structure_string": "B2 H1\n1.0\n3.910231 0.837126 -0.302289\n-3.809547 -4.165696 0.657711\n-0.669166 0.755235 -1.441237\nB H\n2 1\ndirect\n0.584426 0.327491 0.182213 B\n0.416714 0.938062 0.403653 B\n0.000620 0.132801 0.792966 H\n",
"nsites": 3,
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"elements": [
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"H"
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"density": 2.0555180441605003,
"density_atomic": 0.16410055441064642,
"volume": 18.281473885169078,
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"formula_full": "B2 H1",
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"formula_anonymous": "AB2",
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"spacegroup": 71
},
{
"id": "jvasp-118748",
"created_at": "2022-09-04T14:38:53.633549Z",
"updated_at": "2022-09-04T14:38:53.633577Z",
"structure_string": "N2 Cl1\n1.0\n4.195051 0.000000 0.000000\n0.000000 6.897198 0.000000\n0.000000 0.000000 2.632190\nN Cl\n2 1\ndirect\n0.131981 0.939999 0.000000 N\n0.868019 0.939999 0.000000 N\n0.000000 0.440002 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"density": 1.3837759827417477,
"density_atomic": 0.03939073470966343,
"volume": 76.1600417487017,
"volume_molar": 15.288216389938608,
"formula_full": "N2 Cl1",
"formula_reduced": "N2Cl",
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"energy_above_hull": 3.1724135224999994,
"spacegroup": 47
},
{
"id": "jvasp-119964",
"created_at": "2022-09-04T14:38:52.362141Z",
"updated_at": "2022-09-04T14:38:52.362175Z",
"structure_string": "Ba1 Se2\n1.0\n5.014472 0.025105 0.207587\n2.150777 -9.851931 1.287978\n0.083661 3.643997 -2.486546\nBa Se\n1 2\ndirect\n0.087991 0.929160 0.031500 Ba\n0.015373 0.458704 0.590609 Se\n0.526581 0.053212 0.779561 Se\n",
"nsites": 3,
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"formula_full": "Ba1 Se2",
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}
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}