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{
"id": "jvasp-121292",
"created_at": "2022-09-04T14:38:50.109164Z",
"updated_at": "2022-09-04T14:38:50.109188Z",
"structure_string": "Au1 Br2\n1.0\n6.399399 -0.148431 0.636865\n2.069275 -5.953274 0.982484\n-0.559769 2.954428 -2.758204\nAu Br\n1 2\ndirect\n0.965326 0.064222 0.147837 Au\n0.235092 0.485606 0.817440 Br\n0.695578 0.642776 0.478122 Br\n",
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"volume": 87.5105655967375,
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{
"id": "jvasp-121290",
"created_at": "2022-09-04T14:38:55.373037Z",
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"structure_string": "As1 H3\n1.0\n2.754523 0.239559 0.250562\n-0.998925 -4.216555 0.109501\n-0.863387 -1.628449 -3.974089\nAs H\n1 3\ndirect\n0.073690 0.388919 0.151525 As\n0.850359 0.156020 0.926573 H\n0.055870 0.957440 0.543066 H\n0.055142 0.779513 0.720305 H\n",
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"volume": 45.17038224541666,
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{
"id": "jvasp-12129",
"created_at": "2022-09-04T14:37:04.070642Z",
"updated_at": "2022-09-04T14:37:04.070677Z",
"structure_string": "Zn2 Cl4\n1.0\n3.700523 -0.000000 0.000000\n0.000000 3.700523 0.000000\n0.000000 0.000000 10.587052\nZn Cl\n2 4\ndirect\n0.749999 0.250000 0.250000 Zn\n0.250000 0.749999 0.750000 Zn\n0.250000 0.250000 0.379003 Cl\n0.749999 0.749999 0.620997 Cl\n0.749999 0.749999 0.120997 Cl\n0.250000 0.250000 0.879003 Cl\n",
"nsites": 6,
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"elements": [
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"Cl"
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"chemical_system": "Cl-Zn",
"density": 3.122636840492958,
"density_atomic": 0.04138566981397979,
"volume": 144.97771878451613,
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"formula_full": "Zn2 Cl4",
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"spacegroup": 137
},
{
"id": "jvasp-121289",
"created_at": "2022-09-04T14:38:54.009014Z",
"updated_at": "2022-09-04T14:38:54.009042Z",
"structure_string": "As3 H1\n1.0\n5.862707 0.485831 0.977321\n-2.601119 -5.259432 -0.279103\n-1.017492 1.980304 -3.168968\nAs H\n3 1\ndirect\n0.906320 0.005204 0.059338 As\n0.975575 0.466869 0.075381 As\n0.574596 0.110500 0.191650 As\n0.203103 0.244863 0.582829 H\n",
"nsites": 4,
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"elements": [
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"chemical_system": "As-H",
"density": 4.318030564057986,
"density_atomic": 0.046070730898204536,
"volume": 86.82302021294582,
"volume_molar": 13.071511223267123,
"formula_full": "As3 H1",
"formula_reduced": "As3H",
"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"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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"chemical_system": "As-Br",
"density": 5.112716631671316,
"density_atomic": 0.040204406276844205,
"volume": 74.61868680119908,
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"formula_full": "As2 Br1",
"formula_reduced": "As2Br",
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"spacegroup": 12
},
{
"id": "jvasp-121285",
"created_at": "2022-09-04T14:38:55.136554Z",
"updated_at": "2022-09-04T14:38:55.136580Z",
"structure_string": "As1 Br2\n1.0\n5.169354 -0.000000 0.000000\n-2.584677 4.476792 -0.000000\n-0.000000 0.000000 3.409386\nAs Br\n1 2\ndirect\n0.000000 0.000000 0.000000 As\n0.333333 0.666667 0.000000 Br\n0.666666 0.333333 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "As-Br",
"density": 4.94012106470034,
"density_atomic": 0.03802260699121139,
"volume": 78.90042891307861,
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"formula_full": "As1 Br2",
"formula_reduced": "AsBr2",
"formula_anonymous": "AB2",
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"spacegroup": 191
},
{
"id": "jvasp-121284",
"created_at": "2022-09-04T14:38:54.517611Z",
"updated_at": "2022-09-04T14:38:54.517639Z",
"structure_string": "As1 Br2\n1.0\n5.583784 0.312411 0.154729\n-0.924738 -3.350317 0.408359\n-0.335982 -2.363062 -5.065362\nAs Br\n1 2\ndirect\n0.088476 0.041961 0.986967 As\n0.533042 0.240807 0.034583 Br\n0.041081 0.240981 0.542747 Br\n",
"nsites": 3,
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"chemical_system": "As-Br",
"density": 3.9448816306155874,
"density_atomic": 0.03036255223369593,
"volume": 98.80592306303691,
"volume_molar": 19.83410588691129,
"formula_full": "As1 Br2",
"formula_reduced": "AsBr2",
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"spacegroup": 44
},
{
"id": "jvasp-121282",
"created_at": "2022-09-04T14:38:55.519914Z",
"updated_at": "2022-09-04T14:38:55.519931Z",
"structure_string": "As1 Br2\n1.0\n3.940117 0.000000 0.000000\n0.000000 3.443482 0.000000\n0.000000 0.000000 7.376445\nAs Br\n1 2\ndirect\n0.393863 0.000000 0.000000 As\n0.003069 0.000000 0.743738 Br\n0.003069 0.000000 0.256262 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "As-Br",
"density": 3.894600472608166,
"density_atomic": 0.029975553476997416,
"volume": 100.08155486777365,
"volume_molar": 20.090173696446534,
"formula_full": "As1 Br2",
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"spacegroup": 25
},
{
"id": "jvasp-121281",
"created_at": "2022-09-04T14:38:55.064201Z",
"updated_at": "2022-09-04T14:38:55.064225Z",
"structure_string": "As2 Br2\n1.0\n7.263084 0.732093 1.220139\n0.163514 -3.185413 0.930965\n-1.868601 0.066955 -5.306275\nAs Br\n2 2\ndirect\n0.007564 0.285011 0.118027 As\n0.627772 0.197880 -0.057374 As\n0.095055 0.529296 0.609892 Br\n0.540297 0.953594 0.450769 Br\n",
"nsites": 4,
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"elements": [
"As",
"Br"
],
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"density": 4.493657621212858,
"density_atomic": 0.0349573180811732,
"volume": 114.42525398292099,
"volume_molar": 17.22712464959752,
"formula_full": "As2 Br2",
"formula_reduced": "AsBr",
"formula_anonymous": "AB",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-121280",
"created_at": "2022-09-04T14:38:54.501220Z",
"updated_at": "2022-09-04T14:38:54.501251Z",
"structure_string": "As1 Br2\n1.0\n5.567577 0.000000 -0.250068\n0.000000 3.457701 0.000000\n0.899312 0.000000 5.501531\nAs Br\n1 2\ndirect\n0.349735 0.000000 0.016704 As\n-0.223897 0.000000 -0.059718 Br\n0.274162 0.000000 0.443014 Br\n",
"nsites": 3,
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"density": 3.6534464891443235,
"density_atomic": 0.028119464725826902,
"volume": 106.68766383894172,
"volume_molar": 21.41627096645563,
"formula_full": "As1 Br2",
"formula_reduced": "AsBr2",
"formula_anonymous": "AB2",
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"spacegroup": 38
},
{
"id": "jvasp-12128",
"created_at": "2022-09-04T14:36:57.816488Z",
"updated_at": "2022-09-04T14:36:57.816512Z",
"structure_string": "Sr4 Fe2 Br2 O6\n1.0\n3.925504 -0.000000 0.000000\n-0.000000 3.925504 0.000000\n0.000000 0.000000 15.372014\nSr Fe Br O\n4 2 2 6\ndirect\n0.749999 0.749999 0.677976 Sr\n0.250000 0.250000 0.090473 Sr\n0.749999 0.749999 0.909527 Sr\n0.250000 0.250000 0.322024 Sr\n0.250000 0.250000 0.804757 Fe\n0.749999 0.749999 0.195243 Fe\n0.749999 0.749999 0.414864 Br\n0.250000 0.250000 0.585136 Br\n0.749999 0.250000 0.785331 O\n0.250000 0.749999 0.785331 O\n0.749999 0.250000 0.214669 O\n0.250000 0.749999 0.214669 O\n0.749999 0.749999 0.070116 O\n0.250000 0.250000 0.929884 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"Br",
"O"
],
"chemical_system": "Br-Fe-O-Sr",
"density": 5.033110172935909,
"density_atomic": 0.059102576784737036,
"volume": 236.87630491967712,
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"formula_full": "Sr4 Fe2 Br2 O6",
"formula_reduced": "Sr2FeBrO3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 129
},
{
"id": "jvasp-121279",
"created_at": "2022-09-04T14:38:54.451288Z",
"updated_at": "2022-09-04T14:38:54.451314Z",
"structure_string": "As2 Br1\n1.0\n5.419127 0.000000 0.000000\n0.000000 2.952405 0.000000\n0.000000 0.000000 5.708470\nAs Br\n2 1\ndirect\n-0.033318 0.000000 0.788194 As\n-0.033318 0.000000 0.211807 As\n0.466636 0.000000 0.000000 Br\n",
"nsites": 3,
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"density": 4.177094883460101,
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"volume": 91.33242401377869,
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"spacegroup": 47
}
]
}