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{
"id": "jvasp-12091",
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"updated_at": "2022-09-04T14:36:38.227473Z",
"structure_string": "Au4 Se4 O14\n1.0\n4.000428 0.000000 0.000000\n0.000000 7.022152 0.000000\n0.000000 0.000000 11.579313\nAu Se O\n4 4 14\ndirect\n0.499864 0.193123 0.064695 Au\n0.499864 0.306876 0.564695 Au\n0.499864 0.693123 0.435304 Au\n0.499864 0.806876 0.935304 Au\n0.232127 0.106866 0.326707 Se\n0.232127 0.893134 0.673292 Se\n0.232127 0.393134 0.826707 Se\n0.232127 0.606865 0.173292 Se\n0.488393 0.965062 0.789411 O\n0.488393 0.034938 0.210588 O\n0.569617 0.839386 0.582679 O\n0.810479 0.500000 0.500000 O\n0.569617 0.339386 0.917320 O\n0.488393 0.465062 0.710588 O\n0.488393 0.534937 0.289411 O\n0.139960 0.377049 0.126466 O\n0.139960 0.622951 0.873533 O\n0.139960 0.122951 0.626466 O\n0.139960 0.877049 0.373534 O\n0.810479 0.000000 0.000000 O\n0.569617 0.660614 0.082680 O\n0.569617 0.160614 0.417320 O\n",
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{
"id": "jvasp-37881",
"created_at": "2022-09-04T14:37:33.599121Z",
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"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",
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"formula_full": "Au3 Br1",
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"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-60621",
"created_at": "2022-09-04T14:35:59.482334Z",
"updated_at": "2022-09-04T14:35:59.482355Z",
"structure_string": "Au6 F16\n1.0\n0.000000 5.260150 0.072684\n10.830694 0.000000 0.000000\n0.000000 -5.131250 -5.799724\nAu F\n6 16\ndirect\n0.638833 0.320024 0.955434 Au\n0.361167 0.820024 0.544565 Au\n0.361167 0.679975 0.044566 Au\n0.638833 0.179976 0.455435 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.919135 0.231916 0.250235 F\n0.080866 0.731916 0.249765 F\n0.080865 0.768083 0.749765 F\n0.919134 0.268083 0.750235 F\n0.448974 0.156148 0.799602 F\n0.551025 0.656148 0.700398 F\n0.551026 0.843851 0.200398 F\n0.673771 0.902995 0.856682 F\n0.326229 0.402995 0.643318 F\n0.673771 0.597005 0.356682 F\n0.841619 0.022202 0.608233 F\n0.158380 0.522202 0.891766 F\n0.158381 0.977798 0.391767 F\n0.841620 0.477798 0.108234 F\n0.448975 0.343851 0.299602 F\n0.326229 0.097005 0.143318 F\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Au-F",
"density": 7.559309651630034,
"density_atomic": 0.06740669039586487,
"volume": 326.37709804173403,
"volume_molar": 8.934040114762011,
"formula_full": "Au6 F16",
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"spacegroup": 14
},
{
"id": "jvasp-115460",
"created_at": "2022-09-04T14:38:46.402809Z",
"updated_at": "2022-09-04T14:38:46.402842Z",
"structure_string": "Au3 S1\n1.0\n4.935631 -0.175617 0.185847\n1.595511 -2.385678 -0.192158\n1.925637 -1.611149 -6.966144\nAu S\n3 1\ndirect\n0.908459 0.059958 0.027340 Au\n0.902732 0.627485 0.466537 Au\n0.421103 0.828494 0.246617 Au\n0.265155 -0.012130 0.743992 S\n",
"nsites": 4,
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"elements": [
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"density": 13.09668349823869,
"density_atomic": 0.05064175909587662,
"volume": 78.98619778248758,
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"formula_full": "Au3 S1",
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"formula_anonymous": "AB3",
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"spacegroup": 25
},
{
"id": "jvasp-37877",
"created_at": "2022-09-04T14:38:08.109637Z",
"updated_at": "2022-09-04T14:38:08.109661Z",
"structure_string": "Au6 S2\n1.0\n2.918379 -5.054782 -0.000000\n2.918379 5.054782 0.000000\n-0.000000 -0.000000 4.879110\nAu S\n6 2\ndirect\n0.165848 0.331696 0.250000 Au\n0.668304 0.834153 0.250000 Au\n0.165848 0.834152 0.250000 Au\n0.834153 0.668304 0.750000 Au\n0.331696 0.165848 0.750000 Au\n0.834152 0.165848 0.750000 Au\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
"nsites": 8,
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"density": 14.372350812776933,
"density_atomic": 0.05557446109161604,
"volume": 143.95101352061297,
"volume_molar": 10.836165824572431,
"formula_full": "Au6 S2",
"formula_reduced": "Au3S",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"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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"elements": [
"Au",
"Br"
],
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"density": 8.222190844952673,
"density_atomic": 0.035767753011696754,
"volume": 223.66515440273375,
"volume_molar": 16.836788036504956,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0700458374999999,
"spacegroup": 138
},
{
"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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"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-86289",
"created_at": "2022-09-04T14:35:59.442793Z",
"updated_at": "2022-09-04T14:35:59.442818Z",
"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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"elements": [
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"Br"
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"density": 7.972271929721172,
"density_atomic": 0.03468056856152811,
"volume": 230.6767256657542,
"volume_molar": 17.364596400188454,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0794958374999999,
"spacegroup": 141
},
{
"id": "jvasp-62045",
"created_at": "2022-09-04T14:35:58.689832Z",
"updated_at": "2022-09-04T14:35:58.689855Z",
"structure_string": "Au4 Br4\n1.0\n-3.556681 3.556681 4.550173\n3.556681 -3.556681 4.550173\n3.556681 3.556681 -4.550173\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.500000 -0.000000 0.000000 Au\n0.183779 0.433779 0.250000 Br\n0.433779 0.183779 0.750000 Br\n0.816220 0.566221 0.750000 Br\n0.566221 0.816220 0.250000 Br\n",
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"density": 7.98744998602285,
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"volume": 230.23838497682738,
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"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
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"energy_above_hull": 0.0793208374999999,
"spacegroup": 141
},
{
"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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"formula_full": "Au4 Br4",
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"spacegroup": 141
},
{
"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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"formula_full": "Au1 Br2",
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"formula_anonymous": "AB2",
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"spacegroup": 2
},
{
"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",
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"formula_full": "Au1 Br3",
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"spacegroup": 1
}
]
}