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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": "2022-09-04T14:37:13.797263Z",
"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",
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{
"id": "jvasp-79604",
"created_at": "2022-09-04T14:37:16.183202Z",
"updated_at": "2022-09-04T14:37:16.183230Z",
"structure_string": "V1 Ga1 Fe1 Co1\n1.0\n-2.864803 -2.864803 -0.000000\n-2.864803 -0.000000 -2.864803\n0.000000 -2.864803 -2.864803\nV Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Ga\n0.749999 0.749999 0.749999 Fe\n0.250000 0.250000 0.250000 Co\n",
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"elements": [
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"volume": 47.02342779516143,
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{
"id": "jvasp-51434",
"created_at": "2022-09-04T14:37:09.722333Z",
"updated_at": "2022-09-04T14:37:09.722351Z",
"structure_string": "Ce2 Cu2 S2 O2\n1.0\n3.897335 0.000000 0.000000\n0.000000 3.897335 0.000000\n-0.000000 0.000000 8.482636\nCe Cu S O\n2 2 2 2\ndirect\n0.000000 0.500001 0.849325 Ce\n0.500001 0.000000 0.150675 Ce\n0.000000 0.000000 0.500000 Cu\n0.500001 0.500001 0.500000 Cu\n0.000000 0.500001 0.328847 S\n0.500001 0.000000 0.671153 S\n0.000000 0.000000 0.000000 O\n0.500001 0.500001 0.000000 O\n",
"nsites": 8,
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],
"chemical_system": "Ce-Cu-O-S",
"density": 6.488458800358808,
"density_atomic": 0.06209028886080246,
"volume": 128.84462525105747,
"volume_molar": 9.69900586789148,
"formula_full": "Ce2 Cu2 S2 O2",
"formula_reduced": "CeCuSO",
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"spacegroup": 129
},
{
"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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"S",
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],
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"density": 6.370738869160806,
"density_atomic": 0.04080295261009333,
"volume": 392.12848523227007,
"volume_molar": 14.759080837964449,
"formula_full": "Cu4 Hg4 S4 Br4",
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"spacegroup": 51
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{
"id": "jvasp-29594",
"created_at": "2022-09-04T14:37:05.549167Z",
"updated_at": "2022-09-04T14:37:05.549191Z",
"structure_string": "Cu4 Hg4 Se4 Cl4\n1.0\n4.230120 0.000000 0.000000\n0.000000 7.214025 0.000000\n0.000000 0.000000 12.847759\nCu Hg Se Cl\n4 4 4 4\ndirect\n0.500000 0.804924 0.473292 Cu\n0.500000 0.304925 0.026708 Cu\n0.500000 0.195075 0.526708 Cu\n0.500000 0.695075 0.973292 Cu\n0.000000 0.589312 0.250649 Hg\n0.000000 0.089312 0.249351 Hg\n0.000000 0.410687 0.749351 Hg\n0.000000 0.910687 0.750649 Hg\n0.000000 0.840458 0.391420 Se\n0.000000 0.659541 0.891420 Se\n0.000000 0.159541 0.608580 Se\n0.000000 0.340458 0.108580 Se\n0.500000 0.835791 0.128804 Cl\n0.500000 0.335791 0.371196 Cl\n0.500000 0.164209 0.871196 Cl\n0.500000 0.664208 0.628804 Cl\n",
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"volume": 392.0646731290487,
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"formula_full": "Cu4 Hg4 Se4 Cl4",
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"spacegroup": 55
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{
"id": "jvasp-101856",
"created_at": "2022-09-04T14:37:14.048453Z",
"updated_at": "2022-09-04T14:37:14.048476Z",
"structure_string": "H4 C4 S4 N4\n1.0\n4.381752 0.089829 -0.311855\n-0.150063 4.283119 -0.068228\n-0.258016 0.095076 10.935249\nH C S N\n4 4 4 4\ndirect\n0.227659 0.434502 0.660698 H\n0.227666 0.434490 0.160698 H\n0.883911 0.932930 0.852818 H\n0.883918 0.932918 0.352819 H\n0.966460 0.381660 0.803138 C\n0.966466 0.381650 0.303139 C\n0.144990 0.882597 0.210337 C\n0.144984 0.882606 0.710337 C\n0.356675 0.004770 0.100262 S\n0.356672 0.004781 0.600262 S\n0.754214 0.501736 0.912983 S\n0.754220 0.501724 0.412983 S\n0.109609 0.562284 0.722751 N\n0.109616 0.562274 0.222751 N\n0.002077 0.061911 0.790800 N\n0.002084 0.061901 0.290800 N\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.07802395528655667,
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"formula_full": "H4 C4 S4 N4",
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{
"id": "jvasp-101679",
"created_at": "2022-09-04T14:37:15.568188Z",
"updated_at": "2022-09-04T14:37:15.568215Z",
"structure_string": "V1 Co1 Ni1 Pd1\n1.0\n2.592611 -0.003005 8.103121\n1.262227 2.264602 8.103121\n-0.005122 -0.003005 8.507772\nV Co Ni Pd\n1 1 1 1\ndirect\n0.254670 0.254668 0.254669 V\n0.000250 0.000250 0.000250 Co\n0.745094 0.745087 0.745091 Ni\n0.499992 0.499987 0.499990 Pd\n",
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},
{
"id": "jvasp-9978",
"created_at": "2022-09-04T14:37:13.440184Z",
"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",
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{
"id": "jvasp-116823",
"created_at": "2022-09-04T14:38:48.480404Z",
"updated_at": "2022-09-04T14:38:48.480417Z",
"structure_string": "Li4 Ni4 O4 F4\n1.0\n2.899602 0.000000 0.000000\n0.000000 2.899602 0.000000\n-0.000000 -0.000000 16.643103\nLi Ni O F\n4 4 4 4\ndirect\n-0.000000 0.500000 0.319185 Li\n0.500000 -0.000000 0.441181 Li\n-0.000000 0.500000 0.558819 Li\n0.500000 -0.000000 0.680815 Li\n-0.000000 0.500000 0.810523 Ni\n0.500000 -0.000000 0.935692 Ni\n-0.000000 0.500000 0.064308 Ni\n0.500000 -0.000000 0.189476 Ni\n0.500000 -0.000000 0.809377 O\n-0.000000 0.500000 0.938783 O\n0.500000 -0.000000 0.061216 O\n-0.000000 0.500000 0.190623 O\n0.500000 -0.000000 0.322822 F\n-0.000000 0.500000 0.440270 F\n0.500000 -0.000000 0.559730 F\n-0.000000 0.500000 0.677178 F\n",
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{
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"structure_string": "Sr1 Ga1 Sn1 H1\n1.0\n2.234233 -3.869804 0.000000\n2.234233 3.869804 -0.000000\n0.000000 0.000000 5.142556\nSr Ga Sn H\n1 1 1 1\ndirect\n0.000000 0.000000 0.001220 Sr\n0.666666 0.333332 0.399881 Ga\n0.333332 0.666666 0.550796 Sn\n0.666666 0.333332 0.058802 H\n",
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{
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"created_at": "2022-09-04T14:37:51.307419Z",
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"structure_string": "Sm2 Zn2 P2 O2\n1.0\n3.894797 0.004055 9.811714\n1.879494 3.411298 9.811714\n0.006856 0.004055 10.556473\nSm Zn P O\n2 2 2 2\ndirect\n0.380632 0.380634 0.380631 Sm\n0.619367 0.619370 0.619366 Sm\n0.196542 0.196543 0.196542 Zn\n0.803457 0.803460 0.803455 Zn\n0.112938 0.112939 0.112938 P\n0.887061 0.887065 0.887059 P\n0.694756 0.694759 0.694754 O\n0.305244 0.305245 0.305243 O\n",
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}
]
}