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{
"id": "jvasp-118924",
"created_at": "2022-09-04T14:38:47.896965Z",
"updated_at": "2022-09-04T14:38:47.896981Z",
"structure_string": "Au1 C2\n1.0\n5.777766 0.000000 0.000000\n0.000000 2.851978 0.000000\n0.000000 0.000000 2.585637\nAu C\n1 2\ndirect\n0.466689 0.000000 0.000000 Au\n-0.033344 0.000000 0.748956 C\n-0.033344 0.000000 0.251045 C\n",
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{
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"structure_string": "Au1 C2\n1.0\n4.974101 0.000000 0.643277\n0.000000 3.125973 0.000000\n0.323979 0.000000 2.532355\nAu C\n1 2\ndirect\n0.466668 0.000000 0.133305 Au\n-0.093077 0.000000 -0.087009 C\n0.026409 0.000000 0.353704 C\n",
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{
"id": "jvasp-118922",
"created_at": "2022-09-04T14:38:52.484501Z",
"updated_at": "2022-09-04T14:38:52.484532Z",
"structure_string": "Au1 C2\n1.0\n5.200917 -0.116231 0.159918\n-2.657260 -3.316420 -0.260394\n-1.823733 0.173142 -2.534919\nAu C\n1 2\ndirect\n0.837617 0.782591 -0.078384 Au\n0.491271 0.782645 0.053018 C\n0.183945 0.782527 0.790212 C\n",
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"volume": 43.64477080205672,
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"formula_full": "Au1 C2",
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"spacegroup": 12
},
{
"id": "jvasp-36219",
"created_at": "2022-09-04T14:37:16.624602Z",
"updated_at": "2022-09-04T14:37:16.624626Z",
"structure_string": "Au1 C1\n1.0\n1.611947 -2.791974 0.000000\n1.611947 2.791974 -0.000000\n0.000000 -0.000000 2.945301\nAu C\n1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.333334 0.666668 0.500000 C\n",
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"elements": [
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"density": 13.089598885232473,
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"volume": 26.510737437292676,
"volume_molar": 7.982569624938908,
"formula_full": "Au1 C1",
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"formula_anonymous": "AB",
"energy_above_hull": 3.248818785,
"spacegroup": 187
},
{
"id": "jvasp-118923",
"created_at": "2022-09-04T14:38:49.049510Z",
"updated_at": "2022-09-04T14:38:49.049521Z",
"structure_string": "Au1 C1\n1.0\n3.553168 -0.000000 -0.000000\n-1.776584 3.077134 0.000000\n-0.000000 0.000000 2.980267\nAu C\n1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.333334 0.666667 0.000000 C\n",
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"elements": [
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"chemical_system": "Au-C",
"density": 10.649539330030738,
"density_atomic": 0.06137799120799516,
"volume": 32.584969964599914,
"volume_molar": 9.811563789359644,
"formula_full": "Au1 C1",
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"spacegroup": 187
},
{
"id": "jvasp-36820",
"created_at": "2022-09-04T14:38:02.450870Z",
"updated_at": "2022-09-04T14:38:02.450895Z",
"structure_string": "Au2 Br2 O4\n1.0\n-2.179247 2.985111 -0.044083\n3.434401 2.665063 -0.982431\n-3.374354 -2.681929 -8.962433\nAu Br O\n2 2 4\ndirect\n-0.000001 0.500000 0.500000 Au\n0.500000 -0.000000 0.500000 Au\n0.249999 0.356760 0.713520 Br\n0.750000 0.643239 0.286480 Br\n0.255285 0.894528 0.066935 O\n0.755284 0.827592 0.933064 O\n0.744714 0.105471 0.933064 O\n0.244715 0.172406 0.066935 O\n",
"nsites": 8,
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"elements": [
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"O"
],
"chemical_system": "Au-Br-O",
"density": 6.427868134516859,
"density_atomic": 0.050130612603616675,
"volume": 159.58312864149678,
"volume_molar": 12.012900795003514,
"formula_full": "Au2 Br2 O4",
"formula_reduced": "AuBrO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.28718216875,
"spacegroup": 15
},
{
"id": "jvasp-30512",
"created_at": "2022-09-04T14:37:08.641094Z",
"updated_at": "2022-09-04T14:37:08.641115Z",
"structure_string": "Au2 Br2 O4\n1.0\n-0.000000 0.000000 3.924814\n6.514760 0.105700 0.000000\n-2.381228 6.064901 -0.000000\nAu Br O\n2 2 4\ndirect\n0.499999 0.262477 0.262477 Au\n0.000000 0.737523 0.737523 Au\n0.250000 0.355626 0.644373 Br\n0.749999 0.644373 0.355627 Br\n0.710236 0.020257 0.804552 O\n0.789763 0.195447 0.979743 O\n0.289763 0.804552 0.020257 O\n0.210236 0.979743 0.195448 O\n",
"nsites": 8,
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"elements": [
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"O"
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"density": 6.572868499608891,
"density_atomic": 0.05126146298475288,
"volume": 156.06265475449865,
"volume_molar": 11.747890928885926,
"formula_full": "Au2 Br2 O4",
"formula_reduced": "AuBrO2",
"formula_anonymous": "ABC2",
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"spacegroup": 20
},
{
"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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"Br",
"F"
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"chemical_system": "Au-Br-F",
"density": 5.121614325223917,
"density_atomic": 0.06312849494164906,
"volume": 253.45131409816,
"volume_molar": 9.539496808163074,
"formula_full": "Au2 Br2 F12",
"formula_reduced": "AuBrF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 4
},
{
"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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"volume": 125.74696212027862,
"volume_molar": 18.93164765076765,
"formula_full": "Au1 Br3",
"formula_reduced": "AuBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0398649712499999,
"spacegroup": 1
},
{
"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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},
{
"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",
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"volume": 230.6767256657542,
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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",
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"formula_full": "Au4 Br4",
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"spacegroup": 138
}
]
}