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{
"id": "jvasp-123667",
"created_at": "2022-09-04T14:38:55.118315Z",
"updated_at": "2022-09-04T14:38:55.118341Z",
"structure_string": "He1 Se2\n1.0\n2.504831 -3.631997 -0.463919\n1.892987 3.278748 -0.000000\n-0.517128 0.298564 4.992636\nHe Se\n1 2\ndirect\n0.000000 0.333667 0.166667 He\n0.714415 0.690374 0.566457 Se\n0.285585 -0.024042 0.766877 Se\n",
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"volume": 74.28026901037079,
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{
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"created_at": "2022-09-04T14:38:55.126421Z",
"updated_at": "2022-09-04T14:38:55.126455Z",
"structure_string": "C1 Se2\n1.0\n1.982340 -3.623590 0.296738\n2.146953 3.718629 0.000000\n0.336176 -0.194091 5.826912\nC Se\n1 2\ndirect\n0.000000 0.000038 0.166667 C\n0.699983 0.849973 0.424875 Se\n0.300017 0.149990 0.908458 Se\n",
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"formula_full": "C1 Se2",
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{
"id": "jvasp-123671",
"created_at": "2022-09-04T14:38:55.156264Z",
"updated_at": "2022-09-04T14:38:55.156292Z",
"structure_string": "Se2 I1\n1.0\n1.877895 -3.684494 0.060882\n2.251920 3.900437 0.000000\n0.128752 -0.074335 5.766056\nSe I\n2 1\ndirect\n0.735762 0.701204 0.551050 Se\n0.264234 -0.034560 0.782284 Se\n-0.000000 0.333356 0.166667 I\n",
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"density": 5.253069490823212,
"density_atomic": 0.03332023113049015,
"volume": 90.03538985822962,
"volume_molar": 18.07352637025784,
"formula_full": "Se2 I1",
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"spacegroup": 12
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{
"id": "jvasp-123661",
"created_at": "2022-09-04T14:38:55.167077Z",
"updated_at": "2022-09-04T14:38:55.167094Z",
"structure_string": "Se2 F1\n1.0\n1.857021 -3.390168 -0.116922\n2.007462 3.477025 -0.000000\n-0.166573 0.096171 4.280994\nSe F\n2 1\ndirect\n0.694487 0.680562 0.514161 Se\n0.305513 -0.013926 0.819172 Se\n-0.000000 0.333364 0.166667 F\n",
"nsites": 3,
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"elements": [
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"chemical_system": "F-Se",
"density": 5.182531191261093,
"density_atomic": 0.05292258765590692,
"volume": 56.68657057182194,
"volume_molar": 11.37915023950618,
"formula_full": "Se2 F1",
"formula_reduced": "Se2F",
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"energy_above_hull": 0.5983690052777776,
"spacegroup": 12
},
{
"id": "jvasp-123700",
"created_at": "2022-09-04T14:38:55.125410Z",
"updated_at": "2022-09-04T14:38:55.125438Z",
"structure_string": "Rb1 Se2\n1.0\n2.761878 -4.142534 -0.293650\n2.206603 3.821945 -0.000000\n-0.509859 0.294367 5.036924\nRb Se\n1 2\ndirect\n-0.000000 0.333296 0.166667 Rb\n0.727590 0.697148 0.619526 Se\n0.272408 -0.030443 0.713806 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Rb-Se",
"density": 4.105276274371998,
"density_atomic": 0.030473037175446104,
"volume": 98.44768615375412,
"volume_molar": 19.762194117140343,
"formula_full": "Rb1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-122091",
"created_at": "2022-09-04T14:38:55.436474Z",
"updated_at": "2022-09-04T14:38:55.436500Z",
"structure_string": "Tm10 Ga6\n1.0\n8.394770 0.019037 0.102166\n-4.182404 7.278737 0.102166\n-0.015601 -0.027028 6.373276\nTm Ga\n10 6\ndirect\n0.854869 0.145131 0.500001 Tm\n0.145132 0.854869 0.500001 Tm\n0.814523 0.185478 0.000001 Tm\n0.185478 0.814523 0.000001 Tm\n0.506103 0.745827 0.264487 Tm\n0.493897 0.254174 0.735515 Tm\n0.254174 0.493897 0.735515 Tm\n0.745827 0.506103 0.264487 Tm\n0.268605 0.268605 0.227198 Tm\n0.731396 0.731396 0.772804 Tm\n0.908460 0.908459 0.190631 Ga\n0.091541 0.091541 0.809371 Ga\n0.501792 0.098781 0.285421 Ga\n0.498209 0.901220 0.714581 Ga\n0.901220 0.498208 0.714581 Ga\n0.098781 0.501792 0.285421 Ga\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Tm",
"density": 8.974476703548225,
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"volume": 389.9820860375792,
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"formula_full": "Tm10 Ga6",
"formula_reduced": "Tm5Ga3",
"formula_anonymous": "A3B5",
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{
"id": "jvasp-123709",
"created_at": "2022-09-04T14:38:55.311437Z",
"updated_at": "2022-09-04T14:38:55.311455Z",
"structure_string": "Sm1 Se2\n1.0\n2.201075 -3.723806 -0.607701\n2.124375 3.679523 -0.000000\n-0.732682 0.423014 5.892105\nSm Se\n1 2\ndirect\n-0.000000 0.333354 0.166667 Sm\n0.771350 0.718997 0.431895 Se\n0.228653 -0.052351 0.901440 Se\n",
"nsites": 3,
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"elements": [
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"density": 5.55542046389353,
"density_atomic": 0.03255695214685953,
"volume": 92.14621769468621,
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"formula_full": "Sm1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-121286",
"created_at": "2022-09-04T14:38:55.331451Z",
"updated_at": "2022-09-04T14:38:55.331478Z",
"structure_string": "As2 Br1\n1.0\n5.643158 -1.745592 1.317174\n-1.427541 -3.308361 -1.299019\n-0.884728 -4.265055 -4.901628\nAs Br\n2 1\ndirect\n0.731676 0.094675 0.242952 As\n0.506046 0.962050 0.620526 As\n0.118938 0.028149 0.931798 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.112716631671316,
"density_atomic": 0.040204406276844205,
"volume": 74.61868680119908,
"volume_molar": 14.978807841439167,
"formula_full": "As2 Br1",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-121296",
"created_at": "2022-09-04T14:38:55.374747Z",
"updated_at": "2022-09-04T14:38:55.374764Z",
"structure_string": "Li1 Au1 F4\n1.0\n3.838980 0.046342 -0.215435\n0.056449 3.847567 -0.207505\n0.185282 0.165671 4.918281\nLi Au F\n1 1 4\ndirect\n0.500000 0.500001 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.377185 0.884488 0.259065 F\n0.883906 0.378118 0.258085 F\n0.622815 0.115514 0.740936 F\n0.116094 0.621883 0.741916 F\n",
"nsites": 6,
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"elements": [
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"Au",
"F"
],
"chemical_system": "Au-F-Li",
"density": 6.3743209994762005,
"density_atomic": 0.08228702303007276,
"volume": 72.91550695432534,
"volume_molar": 7.318457441095101,
"formula_full": "Li1 Au1 F4",
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"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-123726",
"created_at": "2022-09-04T14:38:55.342001Z",
"updated_at": "2022-09-04T14:38:55.342024Z",
"structure_string": "Zn1 Se2\n1.0\n2.181022 -3.468351 -0.668408\n1.913170 3.313707 -0.000000\n-0.840306 0.485151 5.195433\nZn Se\n1 2\ndirect\n-0.000000 0.333274 0.166667 Zn\n0.786012 0.726369 0.426765 Se\n0.213986 -0.059645 0.906567 Se\n",
"nsites": 3,
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"elements": [
"Zn",
"Se"
],
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"density": 5.332720524658996,
"density_atomic": 0.043139574767722386,
"volume": 69.54171468200565,
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"formula_full": "Zn1 Se2",
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},
{
"id": "jvasp-122112",
"created_at": "2022-09-04T14:38:55.382927Z",
"updated_at": "2022-09-04T14:38:55.382954Z",
"structure_string": "Na3 Sm2 Si2 Se6\n1.0\n7.103653 0.333612 1.319633\n-3.540861 6.167292 1.319633\n0.158500 0.289210 7.656190\nNa Sm Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.658377 0.341622 -0.000000 Na\n0.341622 0.658377 -0.000000 Na\n0.836469 0.163530 0.500000 Sm\n0.163530 0.836469 0.500000 Sm\n0.565046 0.565046 0.330860 Si\n0.434954 0.434954 0.669139 Si\n0.210785 0.210785 0.239099 Se\n0.789215 0.789215 0.760901 Se\n0.592285 0.924302 0.272248 Se\n0.407714 0.075697 0.727752 Se\n0.075697 0.407714 0.727752 Se\n0.924302 0.592285 0.272248 Se\n",
"nsites": 13,
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"elements": [
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"Se"
],
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"density": 4.40429442360694,
"density_atomic": 0.038327575499468754,
"volume": 339.181381305483,
"volume_molar": 15.7122924722527,
"formula_full": "Na3 Sm2 Si2 Se6",
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"formula_anonymous": "A2B2C3D6",
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{
"id": "jvasp-121202",
"created_at": "2022-09-04T14:38:55.388163Z",
"updated_at": "2022-09-04T14:38:55.388190Z",
"structure_string": "Li2 Te1\n1.0\n5.153716 0.919103 -0.362168\n-1.782297 -3.108158 -0.211554\n-1.363123 -5.154806 -4.604366\nLi Te\n2 1\ndirect\n0.782202 0.739286 0.727922 Li\n0.457733 0.459219 0.354602 Li\n0.120049 0.099374 0.041261 Te\n",
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}
]
}