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{
"id": "jvasp-111073",
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"updated_at": "2022-09-04T14:38:38.081019Z",
"structure_string": "Cu1 Cl1\n1.0\n3.309618 0.020558 1.876201\n1.102660 3.120598 1.876201\n0.028877 0.020558 3.804321\nCu Cl\n1 1\ndirect\n0.991391 0.991392 0.991388 Cu\n0.241610 0.241611 0.241609 Cl\n",
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{
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"structure_string": "Cu1 Cl1\n1.0\n3.126379 0.000000 1.805015\n1.042126 2.947578 1.805015\n0.000000 0.000000 3.610031\nCu Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500001 0.500000 0.500001 Cl\n",
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"spacegroup": 225
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{
"id": "jvasp-95442",
"created_at": "2022-09-04T14:36:22.052653Z",
"updated_at": "2022-09-04T14:36:22.052672Z",
"structure_string": "Cu1 C2 S2 O6 F6\n1.0\n4.695334 0.016955 1.049816\n2.388266 4.259605 0.120444\n0.037073 -0.072638 10.691707\nCu C S O F\n1 2 2 6 6\ndirect\n0.500000 0.500000 0.000000 Cu\n0.054538 0.713811 0.665279 C\n0.945462 0.286189 0.334722 C\n0.057703 0.222317 0.155171 S\n0.942296 0.777682 0.844829 S\n0.363487 0.234185 0.119046 O\n0.781084 0.489494 0.118700 O\n0.636513 0.765815 0.880953 O\n0.906115 0.083686 0.873696 O\n0.093884 0.916314 0.126306 O\n0.218915 0.510505 0.881300 O\n0.183655 0.051888 0.380375 F\n0.661042 0.286241 0.379957 F\n0.338958 0.713758 0.620044 F\n0.816345 0.948111 0.619625 F\n0.088884 0.435812 0.627212 F\n0.911116 0.564188 0.372788 F\n",
"nsites": 17,
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"elements": [
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"chemical_system": "C-Cu-F-O-S",
"density": 2.8183873072309975,
"density_atomic": 0.0797757577324605,
"volume": 213.09731782193722,
"volume_molar": 7.548835550012721,
"formula_full": "Cu1 C2 S2 O6 F6",
"formula_reduced": "CuC2S2(OF)6",
"formula_anonymous": "AB2C2D6E6",
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"spacegroup": 2
},
{
"id": "jvasp-5317",
"created_at": "2022-09-04T14:37:07.995520Z",
"updated_at": "2022-09-04T14:37:07.995558Z",
"structure_string": "Cu1 C1 O3\n1.0\n3.038860 -0.393096 -0.042230\n-0.084474 4.319007 1.741315\n-0.542975 0.467193 4.602179\nCu C O\n1 1 3\ndirect\n0.463333 0.434879 0.434880 Cu\n0.110538 0.021807 0.021807 C\n0.385619 0.155053 0.155054 O\n0.977757 0.171094 0.707166 O\n0.977757 0.707164 0.171096 O\n",
"nsites": 5,
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"elements": [
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"chemical_system": "C-Cu-O",
"density": 3.5341928635191637,
"density_atomic": 0.08612935182843806,
"volume": 58.05221906185421,
"volume_molar": 6.991972692416824,
"formula_full": "Cu1 C1 O3",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.54746819,
"spacegroup": 8
},
{
"id": "jvasp-18435",
"created_at": "2022-09-04T14:36:46.877325Z",
"updated_at": "2022-09-04T14:36:46.877349Z",
"structure_string": "Cu1 C1 O3\n1.0\n3.038920 -0.393160 -0.042307\n-0.084599 4.319073 1.741489\n-0.543089 0.467358 4.602279\nCu C O\n1 1 3\ndirect\n0.463330 0.434887 0.434887 Cu\n0.110540 0.021804 0.021804 C\n0.385659 0.155040 0.155040 O\n0.977735 0.171108 0.707159 O\n0.977735 0.707160 0.171108 O\n",
"nsites": 5,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Cu-O",
"density": 3.534072104965454,
"density_atomic": 0.08612640890586411,
"volume": 58.05420269484339,
"volume_molar": 6.992211606758364,
"formula_full": "Cu1 C1 O3",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
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"spacegroup": 8
},
{
"id": "jvasp-8823",
"created_at": "2022-09-04T14:37:07.218217Z",
"updated_at": "2022-09-04T14:37:07.218251Z",
"structure_string": "Cu1 C1 N1\n1.0\n3.793983 -0.011215 -0.015100\n-0.861282 3.694946 -0.015100\n-0.861282 -1.081846 3.533052\nCu C N\n1 1 1\ndirect\n-0.000035 -0.000035 -0.000035 Cu\n0.621296 0.621295 0.621296 C\n0.378738 0.378738 0.378738 N\n",
"nsites": 3,
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"elements": [
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"density": 3.012431033949266,
"density_atomic": 0.06076572703527576,
"volume": 49.36993509940954,
"volume_molar": 9.910423282690296,
"formula_full": "Cu1 C1 N1",
"formula_reduced": "CuCN",
"formula_anonymous": "ABC",
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"spacegroup": 160
},
{
"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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],
"chemical_system": "Br-Cu-N",
"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",
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"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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"N"
],
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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",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.392995032,
"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-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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"density_atomic": 0.039602141517181624,
"volume": 75.75347910663953,
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"formula_full": "Cu1 Br2",
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"spacegroup": 12
},
{
"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,
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"formula_full": "Cu1 Br1 O2",
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},
{
"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",
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"formula_full": "Cu1 Br1 O2",
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}
]
}