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{
"id": "jvasp-29911",
"created_at": "2022-09-04T14:37:07.397019Z",
"updated_at": "2022-09-04T14:37:07.397049Z",
"structure_string": "Cu4 H4 Cl4 O4\n1.0\n5.406142 0.000000 -2.906539\n0.000000 6.737126 0.000000\n0.086899 0.000000 5.620414\nCu H Cl O\n4 4 4 4\ndirect\n0.030498 0.381824 0.777610 Cu\n0.969502 0.881824 0.722389 Cu\n0.969502 0.618177 0.222389 Cu\n0.030498 0.118177 0.277610 Cu\n0.702587 0.339719 0.941107 H\n0.297413 0.839720 0.558892 H\n0.297413 0.660281 0.058892 H\n0.702587 0.160281 0.441107 H\n0.322473 0.414630 0.636473 Cl\n0.677527 0.914630 0.863526 Cl\n0.677527 0.585371 0.363526 Cl\n0.322473 0.085371 0.136473 Cl\n0.884483 0.354320 0.038535 O\n0.115517 0.854320 0.461465 O\n0.115517 0.645680 0.961464 O\n0.884483 0.145680 0.538534 O\n",
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{
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"updated_at": "2022-09-04T14:37:13.440204Z",
"structure_string": "K4 C4 S4 N4\n1.0\n6.641258 0.000000 0.000000\n-0.000000 6.684884 0.000000\n0.000000 0.000000 7.385636\nK C S N\n4 4 4 4\ndirect\n0.750000 0.804761 0.500000 K\n0.250000 0.195238 0.000000 K\n0.250000 0.195238 0.500000 K\n0.750000 0.804761 0.000000 K\n0.712274 0.232408 0.250000 C\n0.787727 0.232408 0.750000 C\n0.287727 0.767591 0.750000 C\n0.212273 0.767591 0.250000 C\n0.890374 0.399428 0.250000 S\n0.609626 0.399428 0.750000 S\n0.390374 0.600572 0.250000 S\n0.109626 0.600572 0.750000 S\n0.082391 0.890221 0.250000 N\n0.417609 0.890221 0.750000 N\n0.582391 0.109779 0.250000 N\n0.917610 0.109779 0.750000 N\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.048796408163107936,
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"volume_molar": 12.3413607408772,
"formula_full": "K4 C4 S4 N4",
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},
{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
"updated_at": "2022-09-04T14:37:16.007234Z",
"structure_string": "Cu4 Hg4 S4 Br4\n1.0\n4.099026 0.000000 0.000000\n0.000000 9.466352 -0.000000\n0.000000 -0.000000 10.105669\nCu Hg S Br\n4 4 4 4\ndirect\n0.000000 0.202209 0.075239 Cu\n0.000000 0.202209 0.424761 Cu\n0.000000 0.797790 0.575239 Cu\n0.000000 0.797790 0.924762 Cu\n0.500000 0.775198 0.250000 Hg\n0.500000 0.224801 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.243206 0.990430 S\n0.500000 0.243206 0.509570 S\n0.500000 0.756794 0.009570 S\n0.500000 0.756794 0.490430 S\n0.000000 0.550183 0.750000 Br\n0.000000 0.449817 0.250000 Br\n0.000000 0.976729 0.750000 Br\n0.000000 0.023271 0.250000 Br\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.370738869160806,
"density_atomic": 0.04080295261009333,
"volume": 392.12848523227007,
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"formula_full": "Cu4 Hg4 S4 Br4",
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"spacegroup": 51
},
{
"id": "jvasp-36190",
"created_at": "2022-09-04T14:37:13.797241Z",
"updated_at": "2022-09-04T14:37:13.797263Z",
"structure_string": "Ba1 Ga1 Si1 H1\n1.0\n2.154842 -3.732295 -0.000000\n2.154842 3.732295 0.000000\n0.000000 -0.000000 5.254763\nBa Ga Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.001004 Ba\n0.666667 0.333332 0.457940 Ga\n0.333332 0.666667 0.545887 Si\n0.666667 0.333332 0.121469 H\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.639278658634996,
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"formula_full": "Ba1 Ga1 Si1 H1",
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},
{
"id": "jvasp-1118",
"created_at": "2022-09-04T14:37:17.150822Z",
"updated_at": "2022-09-04T14:37:17.150842Z",
"structure_string": "Cu2 Bi2 Se2 O2\n1.0\n3.953099 0.000000 0.000000\n0.000000 3.953099 0.000000\n0.000000 0.000000 9.082222\nCu Bi Se O\n2 2 2 2\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.860126 Bi\n0.500000 0.000000 0.139874 Bi\n0.500000 0.000000 0.675102 Se\n0.000000 0.500000 0.324897 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"density_atomic": 0.05636668473507334,
"volume": 141.92780784607893,
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"formula_full": "Cu2 Bi2 Se2 O2",
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"spacegroup": 129
},
{
"id": "jvasp-86926",
"created_at": "2022-09-04T14:36:14.672128Z",
"updated_at": "2022-09-04T14:36:14.672145Z",
"structure_string": "La2 Cu2 S2 O2\n1.0\n3.999343 -0.000000 -0.000000\n0.000000 3.999343 0.000000\n-0.000000 0.000000 8.514691\nLa Cu S O\n2 2 2 2\ndirect\n0.749999 0.749999 0.851150 La\n0.250000 0.250000 0.148850 La\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.250000 0.250000 0.662635 S\n0.749999 0.749999 0.337365 S\n0.749999 0.250000 0.000000 O\n0.250000 0.749999 0.000000 O\n",
"nsites": 8,
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"formula_full": "La2 Cu2 S2 O2",
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"spacegroup": 129
},
{
"id": "jvasp-90425",
"created_at": "2022-09-04T14:36:19.371994Z",
"updated_at": "2022-09-04T14:36:19.372025Z",
"structure_string": "Sc2 Al2 C2 O2\n1.0\n-1.627355 -2.818662 0.000000\n-1.627355 2.818662 0.000000\n0.000000 0.000000 -10.248283\nSc Al C O\n2 2 2 2\ndirect\n0.666671 0.333332 0.804318 Sc\n0.333332 0.666671 0.304318 Sc\n0.000006 0.999997 0.520306 Al\n0.999997 0.000006 0.020306 Al\n0.333332 0.666671 0.941615 C\n0.666671 0.333332 0.441615 C\n0.000005 0.999997 0.697082 O\n0.999997 0.000005 0.197082 O\n",
"nsites": 8,
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"elements": [
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"Al",
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],
"chemical_system": "Al-C-O-Sc",
"density": 3.53057010911865,
"density_atomic": 0.08509099038394492,
"volume": 94.0170041963626,
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"formula_full": "Sc2 Al2 C2 O2",
"formula_reduced": "ScAlCO",
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"spacegroup": 186
},
{
"id": "jvasp-99944",
"created_at": "2022-09-04T14:36:20.168617Z",
"updated_at": "2022-09-04T14:36:20.168626Z",
"structure_string": "Nb1 V1 C1 N1\n1.0\n2.942186 -0.000846 4.412884\n1.335585 2.621578 4.412884\n-0.001381 -0.000846 5.303772\nNb V C N\n1 1 1 1\ndirect\n0.745956 0.745951 0.745950 Nb\n0.258064 0.258062 0.258062 V\n0.992867 0.992860 0.992860 C\n0.503123 0.503120 0.503120 N\n",
"nsites": 4,
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"elements": [
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"C",
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],
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"density": 6.890315471635109,
"density_atomic": 0.09771143264905462,
"volume": 40.93686779075899,
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"formula_full": "Nb1 V1 C1 N1",
"formula_reduced": "NbVCN",
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"spacegroup": 160
},
{
"id": "jvasp-17344",
"created_at": "2022-09-04T14:36:11.649262Z",
"updated_at": "2022-09-04T14:36:11.649287Z",
"structure_string": "Sr2 Cu2 S2 O2\n1.0\n3.737930 -0.000000 -0.824630\n-0.181923 3.733500 -0.824630\n0.230014 0.241496 9.926674\nSr Cu S O\n2 2 2 2\ndirect\n0.582340 0.582340 0.164679 Sr\n0.417660 0.417661 0.835320 Sr\n0.750000 0.250001 0.500000 Cu\n0.250000 0.750001 0.500000 Cu\n0.824383 0.824384 0.648766 S\n0.175617 0.175617 0.351234 S\n0.500000 -0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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"density": 4.725429155939031,
"density_atomic": 0.05713425167706742,
"volume": 140.02108656673008,
"volume_molar": 10.540333658412422,
"formula_full": "Sr2 Cu2 S2 O2",
"formula_reduced": "SrCuSO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.4936000650000001,
"spacegroup": 139
},
{
"id": "jvasp-85682",
"created_at": "2022-09-04T14:36:11.422024Z",
"updated_at": "2022-09-04T14:36:11.422045Z",
"structure_string": "H4 Pb4 Br4 O4\n1.0\n7.390297 0.000000 0.000000\n-0.000000 4.108190 0.000000\n0.000000 0.000000 10.105394\nH Pb Br O\n4 4 4 4\ndirect\n0.791648 0.250000 0.115146 H\n0.291648 0.250000 0.384854 H\n0.208353 0.750000 0.884854 H\n0.708353 0.750000 0.615146 H\n0.696682 0.250000 0.414483 Pb\n0.196682 0.250000 0.085517 Pb\n0.303318 0.750000 0.585516 Pb\n0.803319 0.750000 0.914483 Pb\n0.553184 0.750000 0.179845 Br\n0.053183 0.750000 0.320155 Br\n0.446817 0.250000 0.820154 Br\n0.946817 0.250000 0.679845 Br\n0.874728 0.250000 0.039445 O\n0.374727 0.250000 0.460555 O\n0.125273 0.750000 0.960555 O\n0.625273 0.750000 0.539444 O\n",
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],
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"density": 6.583791054546422,
"density_atomic": 0.05215000069199533,
"volume": 306.80728260193274,
"volume_molar": 11.547729012637113,
"formula_full": "H4 Pb4 Br4 O4",
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{
"id": "jvasp-90882",
"created_at": "2022-09-04T14:36:09.406653Z",
"updated_at": "2022-09-04T14:36:09.406678Z",
"structure_string": "Ca2 Fe2 As2 F2\n1.0\n-2.742638 -2.742965 0.000000\n-2.742638 2.742965 -0.000000\n0.000000 -0.000000 -8.295205\nCa Fe As F\n2 2 2 2\ndirect\n0.250001 0.750000 0.158430 Ca\n0.750000 0.250001 0.841570 Ca\n0.250000 0.250000 0.500000 Fe\n0.750001 0.750001 0.500000 Fe\n0.250001 0.750000 0.655206 As\n0.750000 0.250001 0.344795 As\n0.250000 0.250000 0.000000 F\n0.750001 0.750001 0.000000 F\n",
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"volume": 124.80899150492236,
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"formula_full": "Ca2 Fe2 As2 F2",
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{
"id": "jvasp-90836",
"created_at": "2022-09-04T14:36:17.731491Z",
"updated_at": "2022-09-04T14:36:17.731508Z",
"structure_string": "Ce2 As2 Ru2 O2\n1.0\n4.108097 -0.000000 0.000000\n0.000000 4.108097 -0.000000\n0.000000 -0.000000 8.013324\nCe As Ru O\n2 2 2 2\ndirect\n0.750001 0.750001 0.853824 Ce\n0.250000 0.250000 0.146176 Ce\n0.750001 0.750001 0.336086 As\n0.250000 0.250000 0.663913 As\n0.750001 0.250000 0.500000 Ru\n0.250000 0.750001 0.500000 Ru\n0.750001 0.250000 0.000000 O\n0.250000 0.750001 0.000000 O\n",
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}
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}