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"results": [
{
"id": "jvasp-113998",
"created_at": "2022-09-04T14:38:49.575813Z",
"updated_at": "2022-09-04T14:38:49.575848Z",
"structure_string": "Cu1 B1 S2\n1.0\n3.096073 0.000000 0.000000\n0.000000 3.096073 0.000000\n0.000000 0.000000 5.646093\nCu B S\n1 1 2\ndirect\n0.500000 0.500000 0.481961 Cu\n0.000000 0.000000 0.972967 B\n0.000000 0.000000 0.643093 S\n0.500000 0.500000 0.079539 S\n",
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"volume": 54.121573115549516,
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{
"id": "jvasp-36807",
"created_at": "2022-09-04T14:38:08.239103Z",
"updated_at": "2022-09-04T14:38:08.239124Z",
"structure_string": "Cu2 Br2 O4\n1.0\n-3.655872 0.110594 -0.003382\n0.194481 6.492100 -0.008295\n-0.067041 -2.206923 -6.105297\nCu Br O\n2 2 4\ndirect\n0.479682 0.102107 0.311849 Cu\n0.979315 0.740796 0.672723 Cu\n0.479154 0.591802 0.821881 Br\n-0.020160 0.251212 0.162843 Br\n0.179828 0.101644 0.554910 O\n0.779312 0.859048 0.312024 O\n0.278637 0.983869 0.672547 O\n0.680270 0.741271 0.429671 O\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Br-Cu-O",
"density": 4.015620392225232,
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"volume": 145.10315126009502,
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"formula_full": "Cu2 Br2 O4",
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},
{
"id": "jvasp-30508",
"created_at": "2022-09-04T14:37:13.426500Z",
"updated_at": "2022-09-04T14:37:13.426530Z",
"structure_string": "Cu1 Br1 O2\n1.0\n1.269745 2.470907 1.186947\n0.037483 -0.231685 -3.402308\n-5.539154 2.383508 0.963722\nCu Br O\n1 1 2\ndirect\n0.500001 -0.000000 -0.000000 Cu\n0.000001 0.000001 0.500000 Br\n0.088877 0.177751 0.836081 O\n0.911128 0.822251 0.163918 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.290022252117821,
"density_atomic": 0.07263032551216064,
"volume": 55.07341419432675,
"volume_molar": 8.291496310300442,
"formula_full": "Cu1 Br1 O2",
"formula_reduced": "CuBrO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-12060",
"created_at": "2022-09-04T14:37:06.899353Z",
"updated_at": "2022-09-04T14:37:06.899378Z",
"structure_string": "Cu2 Br2 O4\n1.0\n-0.000000 -0.000000 3.753260\n6.360810 0.143604 -0.000000\n-2.518748 5.842639 0.000000\nCu Br O\n2 2 4\ndirect\n0.500000 0.264690 0.264690 Cu\n0.000000 0.735309 0.735309 Cu\n0.750000 0.641191 0.358808 Br\n0.250000 0.358808 0.641191 Br\n0.214373 -0.002230 0.183142 O\n0.285628 0.816858 0.002230 O\n0.785628 0.183142 -0.002230 O\n0.714373 0.002230 0.816858 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"O"
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"chemical_system": "Br-Cu-O",
"density": 4.1370710700050894,
"density_atomic": 0.05680067193689377,
"volume": 140.84340426268366,
"volume_molar": 10.602235069843314,
"formula_full": "Cu2 Br2 O4",
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"formula_anonymous": "ABC2",
"energy_above_hull": 1.02426538875,
"spacegroup": 20
},
{
"id": "jvasp-78873",
"created_at": "2022-09-04T14:37:18.731132Z",
"updated_at": "2022-09-04T14:37:18.731166Z",
"structure_string": "Cu1 Br1 O2\n1.0\n-3.089074 -0.000000 0.820134\n-1.653408 2.735185 0.000000\n-3.082307 0.004090 -5.382019\nCu Br O\n1 1 2\ndirect\n0.499999 0.500001 0.500000 Cu\n0.000000 0.000000 0.000000 Br\n0.887084 0.887087 0.338743 O\n0.112914 0.112914 0.661258 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Br-Cu-O",
"density": 5.561780018929701,
"density_atomic": 0.07636147334544295,
"volume": 52.38243612593561,
"volume_molar": 7.8863600925523345,
"formula_full": "Cu1 Br1 O2",
"formula_reduced": "CuBrO2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-90418",
"created_at": "2022-09-04T14:36:02.288883Z",
"updated_at": "2022-09-04T14:36:02.288910Z",
"structure_string": "Cu1 Br2 N6\n1.0\n-4.058108 -4.058108 0.000000\n-4.058108 -0.000000 -4.058108\n0.000000 -4.058108 -4.058108\nCu Br N\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n0.650754 0.349247 0.349247 N\n0.650754 0.349247 0.650754 N\n0.650754 0.650754 0.349247 N\n0.349247 0.650754 0.650754 N\n0.349247 0.650754 0.349247 N\n0.349247 0.349247 0.650754 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"density": 3.8189499612357616,
"density_atomic": 0.06733513126440058,
"volume": 133.65979735986957,
"volume_molar": 8.9435345961579,
"formula_full": "Cu1 Br2 N6",
"formula_reduced": "Cu(BrN3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 4.259222017777777,
"spacegroup": 225
},
{
"id": "jvasp-92584",
"created_at": "2022-09-04T14:36:21.218510Z",
"updated_at": "2022-09-04T14:36:21.218546Z",
"structure_string": "Cu1 Br2 N2\n1.0\n0.234046 0.000000 3.873134\n-3.471218 3.733911 0.130056\n-3.471218 -3.733911 0.130056\nCu Br N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.633612 0.265597 0.265597 Br\n0.366389 0.734403 0.734403 Br\n0.000001 0.251963 0.748038 N\n0.000001 0.748038 0.251963 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
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],
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"density": 4.147988324275872,
"density_atomic": 0.049687766926535225,
"volume": 100.62839023119398,
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"formula_full": "Cu1 Br2 N2",
"formula_reduced": "Cu(BrN)2",
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"spacegroup": 12
},
{
"id": "jvasp-14107",
"created_at": "2022-09-04T14:35:52.954981Z",
"updated_at": "2022-09-04T14:35:52.955002Z",
"structure_string": "Cu1 Br2\n1.0\n3.370698 -0.000000 0.955429\n1.700430 3.638886 0.424511\n0.064036 -0.212612 6.197609\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.253476 0.243389 0.249659 Br\n0.746525 0.756613 0.750341 Br\n",
"nsites": 3,
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"elements": [
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"density": 4.8959869177661215,
"density_atomic": 0.039602141517181624,
"volume": 75.75347910663953,
"volume_molar": 15.206603807996743,
"formula_full": "Cu1 Br2",
"formula_reduced": "CuBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-101525",
"created_at": "2022-09-04T14:37:07.793469Z",
"updated_at": "2022-09-04T14:37:07.793495Z",
"structure_string": "Cu1 Br2\n1.0\n4.827457 0.000000 0.000000\n0.000000 4.827457 0.000000\n0.000000 0.000000 3.868835\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 -0.000000 Br\n0.500000 0.000000 -0.000000 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-Cu",
"density": 4.1136353923294235,
"density_atomic": 0.0332739391859827,
"volume": 90.16065044873945,
"volume_molar": 18.098670933848872,
"formula_full": "Cu1 Br2",
"formula_reduced": "CuBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.07785,
"spacegroup": 123
},
{
"id": "jvasp-5176",
"created_at": "2022-09-04T14:35:52.151133Z",
"updated_at": "2022-09-04T14:35:52.151158Z",
"structure_string": "Cu2 Br2\n1.0\n3.895575 0.000000 0.000000\n0.000000 3.895575 0.000000\n0.000000 0.000000 5.818320\nCu Br\n2 2\ndirect\n0.499999 0.499999 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.499999 0.000000 0.277828 Br\n0.000000 0.499999 0.722172 Br\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Br-Cu",
"density": 5.395589518988105,
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"spacegroup": 129
},
{
"id": "jvasp-56484",
"created_at": "2022-09-04T14:37:39.809851Z",
"updated_at": "2022-09-04T14:37:39.809879Z",
"structure_string": "Cu1 Br1\n1.0\n3.291893 -0.000000 1.900574\n1.097297 3.103627 1.900574\n-0.000000 -0.000000 3.801150\nCu Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500001 0.499999 Br\n",
"nsites": 2,
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"formula_full": "Cu1 Br1",
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"spacegroup": 225
},
{
"id": "jvasp-12504",
"created_at": "2022-09-04T14:37:32.886458Z",
"updated_at": "2022-09-04T14:37:32.886475Z",
"structure_string": "Cu8 Br8\n1.0\n6.923995 0.000000 0.000000\n-0.000000 6.923995 0.000000\n0.000000 0.000000 6.923995\nCu Br\n8 8\ndirect\n0.616304 0.616304 0.616304 Cu\n0.883697 0.383697 0.116304 Cu\n0.116304 0.883697 0.383697 Cu\n0.383697 0.116304 0.883697 Cu\n0.383697 0.383697 0.383697 Cu\n0.116304 0.616304 0.883697 Cu\n0.883697 0.116304 0.616304 Cu\n0.616304 0.883697 0.116304 Cu\n0.158033 0.158033 0.158033 Br\n0.341968 0.841968 0.658033 Br\n0.658033 0.341968 0.841968 Br\n0.841968 0.658033 0.341968 Br\n0.841968 0.841968 0.841968 Br\n0.658033 0.158033 0.341968 Br\n0.341968 0.658033 0.158033 Br\n0.158033 0.341968 0.658033 Br\n",
"nsites": 16,
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"volume": 331.94813789787923,
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"formula_full": "Cu8 Br8",
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"formula_anonymous": "AB",
"energy_above_hull": 0.013285,
"spacegroup": 205
}
]
}