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{
"id": "jvasp-86892",
"created_at": "2022-09-04T14:35:54.934915Z",
"updated_at": "2022-09-04T14:35:54.934945Z",
"structure_string": "Au4 Br4\n1.0\n6.024684 0.117612 -3.121107\n-3.826349 5.578240 -0.542446\n0.080675 -0.117612 6.784660\nAu Br\n4 4\ndirect\n-0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 -0.000001 Au\n0.500000 -0.000000 -0.000000 Au\n0.749999 0.566402 0.816401 Br\n0.249999 0.816402 0.566401 Br\n0.250000 0.433598 0.183597 Br\n0.749999 0.183598 0.433597 Br\n",
"nsites": 8,
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"formula_full": "Au4 Br4",
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{
"id": "jvasp-12103",
"created_at": "2022-09-04T14:37:32.015044Z",
"updated_at": "2022-09-04T14:37:32.015071Z",
"structure_string": "Au4 Br4\n1.0\n4.236706 0.000000 -0.000000\n-0.000000 4.236706 -0.000000\n-0.000000 0.000000 12.460678\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500001 0.000000 0.500000 Au\n0.000000 0.500001 0.500000 Au\n0.500001 0.500001 0.000000 Au\n0.250000 0.250000 0.160239 Br\n0.250000 0.250000 0.660239 Br\n0.750001 0.750001 0.339762 Br\n0.750001 0.750001 0.839762 Br\n",
"nsites": 8,
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"volume": 223.66515440273375,
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"formula_full": "Au4 Br4",
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},
{
"id": "jvasp-37881",
"created_at": "2022-09-04T14:37:33.599121Z",
"updated_at": "2022-09-04T14:37:33.599153Z",
"structure_string": "Au3 Br1\n1.0\n-2.132928 2.132928 4.323704\n2.132928 -2.132928 4.323704\n2.132928 2.132928 -4.323704\nAu Br\n3 1\ndirect\n0.750001 0.250000 0.500001 Au\n0.250000 0.750001 0.500001 Au\n0.500000 0.500000 0.000000 Au\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"density": 14.157162418764607,
"density_atomic": 0.05083837431890956,
"volume": 78.6807220645563,
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"formula_full": "Au3 Br1",
"formula_reduced": "Au3Br",
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"spacegroup": 139
},
{
"id": "jvasp-121293",
"created_at": "2022-09-04T14:38:26.066978Z",
"updated_at": "2022-09-04T14:38:26.067013Z",
"structure_string": "Au1 Br1\n1.0\n4.487144 -0.000000 -0.000000\n-2.243572 3.885980 0.000000\n0.000000 0.000000 3.591572\nAu Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.333333 0.666666 0.000000 Br\n",
"nsites": 2,
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"elements": [
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"Br"
],
"chemical_system": "Au-Br",
"density": 7.341262367478939,
"density_atomic": 0.03193558311958184,
"volume": 62.626067997915044,
"volume_molar": 18.85714983643879,
"formula_full": "Au1 Br1",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": null,
"spacegroup": 187
},
{
"id": "jvasp-120385",
"created_at": "2022-09-04T14:38:48.791312Z",
"updated_at": "2022-09-04T14:38:48.791335Z",
"structure_string": "Au1 Br3\n1.0\n7.326739 -1.364499 -1.403514\n4.631630 -4.649448 -1.302090\n0.686804 -3.685441 -5.053460\nAu Br\n1 3\ndirect\n0.094007 0.648585 0.788629 Au\n0.873087 0.027177 0.973147 Br\n0.684598 0.479193 0.242166 Br\n0.308505 0.207030 0.659780 Br\n",
"nsites": 4,
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"elements": [
"Au",
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],
"chemical_system": "Au-Br",
"density": 5.766515636997218,
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"volume": 125.74696212027862,
"volume_molar": 18.93164765076765,
"formula_full": "Au1 Br3",
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"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-13085",
"created_at": "2022-09-04T14:37:16.598155Z",
"updated_at": "2022-09-04T14:37:16.598182Z",
"structure_string": "Au2 Br2 F12\n1.0\n0.000000 5.265502 -0.133457\n5.644145 0.000000 0.000000\n0.000000 -1.522114 -8.489606\nAu Br F\n2 2 12\ndirect\n0.250145 0.243327 0.096246 Au\n0.749856 0.743326 0.903755 Au\n0.460303 0.258563 0.667961 Br\n0.539698 0.758563 0.332040 Br\n0.810557 0.589687 0.424040 F\n0.189444 0.089687 0.575961 F\n0.707424 0.035289 0.372299 F\n0.292576 0.535289 0.627702 F\n0.819197 0.549615 0.090109 F\n0.180804 0.049615 0.909892 F\n0.711592 0.019286 0.031074 F\n0.288409 0.519286 0.968927 F\n0.680478 0.933059 0.705741 F\n0.319522 0.433060 0.294260 F\n0.792846 0.461169 0.770192 F\n0.207155 0.961169 0.229809 F\n",
"nsites": 16,
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"elements": [
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"F"
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"density": 5.121614325223917,
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"volume": 253.45131409816,
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"formula_full": "Au2 Br2 F12",
"formula_reduced": "AuBrF6",
"formula_anonymous": "ABC6",
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"spacegroup": 4
},
{
"id": "jvasp-99698",
"created_at": "2022-09-04T14:36:09.831163Z",
"updated_at": "2022-09-04T14:36:09.831184Z",
"structure_string": "K2 Ga1 Au1 Br6\n1.0\n6.544253 -0.000000 3.778326\n2.181418 6.169981 3.778326\n-0.000000 0.000000 7.556653\nK Ga Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.756370 0.243630 0.243631 Br\n0.243630 0.243630 0.756370 Br\n0.243630 0.756370 0.756370 Br\n0.243630 0.756370 0.243631 Br\n0.756370 0.243630 0.756370 Br\n0.756370 0.756370 0.243631 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ga",
"Au",
"Br"
],
"chemical_system": "Au-Br-Ga-K",
"density": 4.486073322162674,
"density_atomic": 0.032773785925574964,
"volume": 305.12190513200727,
"volume_molar": 18.37487061664314,
"formula_full": "K2 Ga1 Au1 Br6",
"formula_reduced": "K2GaAuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-101510",
"created_at": "2022-09-04T14:36:39.813236Z",
"updated_at": "2022-09-04T14:36:39.813253Z",
"structure_string": "Rb2 Ga1 Au1 Br6\n1.0\n6.585859 0.000000 3.802347\n2.195286 6.209207 3.802347\n0.000000 0.000000 7.604695\nRb Ga Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.756617 0.243384 0.243384 Br\n0.243384 0.243384 0.756616 Br\n0.243384 0.756617 0.756616 Br\n0.243384 0.756617 0.243384 Br\n0.756617 0.243384 0.756616 Br\n0.756617 0.756617 0.243384 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ga",
"Au",
"Br"
],
"chemical_system": "Au-Br-Ga-Rb",
"density": 4.896788557786931,
"density_atomic": 0.032156563654376,
"volume": 310.97850216464775,
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"formula_full": "Rb2 Ga1 Au1 Br6",
"formula_reduced": "Rb2GaAuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-108980",
"created_at": "2022-09-04T14:38:27.228665Z",
"updated_at": "2022-09-04T14:38:27.228694Z",
"structure_string": "K2 Hg1 Au1 Br6\n1.0\n6.706395 -0.000000 3.871939\n2.235465 6.322850 3.871939\n-0.000000 -0.000000 7.743878\nK Hg Au Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.755230 0.244770 0.244770 Br\n0.244771 0.244770 0.755230 Br\n0.244771 0.755230 0.755229 Br\n0.244771 0.755230 0.244770 Br\n0.755230 0.244770 0.755229 Br\n0.755231 0.755230 0.244770 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Br-Hg-K",
"density": 4.830282375241014,
"density_atomic": 0.030453659622910162,
"volume": 328.3677601911936,
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"formula_full": "K2 Hg1 Au1 Br6",
"formula_reduced": "K2HgAuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-108999",
"created_at": "2022-09-04T14:37:46.540336Z",
"updated_at": "2022-09-04T14:37:46.540357Z",
"structure_string": "Rb2 Hg1 Au1 Br6\n1.0\n6.726338 -0.000000 3.883453\n2.242113 6.341652 3.883453\n-0.000000 -0.000000 7.766906\nRb Hg Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.755362 0.244638 0.244638 Br\n0.244638 0.244638 0.755362 Br\n0.244638 0.755362 0.755362 Br\n0.244638 0.755362 0.244638 Br\n0.755362 0.244638 0.755362 Br\n0.755362 0.755362 0.244638 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.252263385899216,
"density_atomic": 0.030183587547459517,
"volume": 331.3058788746163,
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"formula_full": "Rb2 Hg1 Au1 Br6",
"formula_reduced": "Rb2HgAuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-100694",
"created_at": "2022-09-04T14:36:53.865025Z",
"updated_at": "2022-09-04T14:36:53.865041Z",
"structure_string": "Rb2 In1 Au1 Br6\n1.0\n6.724246 -0.000000 3.882245\n2.241415 6.339680 3.882245\n0.000000 0.000000 7.764491\nRb In Au Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500001 0.500000 0.500000 Au\n0.751084 0.248917 0.248917 Br\n0.248917 0.248917 0.751084 Br\n0.248917 0.751083 0.751084 Br\n0.248917 0.751083 0.248917 Br\n0.751084 0.248917 0.751084 Br\n0.751084 0.751083 0.248917 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density": 4.826866955305506,
"density_atomic": 0.03021176366417047,
"volume": 330.9968961480876,
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"formula_full": "Rb2 In1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-102067",
"created_at": "2022-09-04T14:37:06.496329Z",
"updated_at": "2022-09-04T14:37:06.496356Z",
"structure_string": "K1 Au1 Br3\n1.0\n5.356746 0.000000 0.000000\n0.000000 5.356746 0.000000\n-0.000000 -0.000000 5.356746\nK Au Br\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.000000 Br\n",
"nsites": 5,
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"formula_full": "K1 Au1 Br3",
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}
]
}