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{
"id": "jvasp-56801",
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{
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{
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{
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"created_at": "2022-09-04T14:35:42.955238Z",
"updated_at": "2022-09-04T14:35:42.955270Z",
"structure_string": "Ca1 B2 H10 N2\n1.0\n2.132107 4.557572 0.013859\n-2.132107 4.557572 0.013859\n0.000000 0.378571 6.328609\nCa B H N\n1 2 10 2\ndirect\n0.600110 0.399889 0.000000 Ca\n0.256644 0.085991 0.784243 B\n0.914008 0.743355 0.215758 B\n0.007884 0.144694 0.696331 H\n0.855306 -0.007885 0.303669 H\n0.212318 0.485795 0.257484 H\n0.514205 0.787681 0.742516 H\n0.199586 0.093455 0.979658 H\n0.906544 0.800414 0.020342 H\n0.476161 0.255030 0.578294 H\n0.744970 0.523839 0.421706 H\n0.419583 0.891094 0.316210 H\n0.108906 0.580417 0.683791 H\n0.330713 0.332943 0.716280 N\n0.667056 0.669286 0.283721 N\n",
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{
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"updated_at": "2022-09-04T14:35:44.722031Z",
"structure_string": "V4 Co2 P4 O20\n1.0\n6.347897 0.000000 0.000362\n0.000000 7.263762 0.000000\n0.056077 0.000000 7.430300\nV Co P O\n4 2 4 20\ndirect\n0.253923 0.776705 0.666915 V\n0.253923 0.723295 0.166915 V\n0.746078 0.223294 0.333084 V\n0.746079 0.276705 0.833085 V\n0.000000 0.000000 0.000000 Co\n1.000000 0.500000 0.500000 Co\n0.253023 0.123422 0.373599 P\n0.746978 0.623422 0.126400 P\n0.746978 0.876577 0.626400 P\n0.253024 0.376578 0.873600 P\n0.228579 0.505058 0.707187 O\n0.256584 0.490612 0.047119 O\n0.771422 0.494941 0.292813 O\n0.228579 0.994942 0.207187 O\n0.743417 0.990611 0.452881 O\n0.940452 0.745584 0.624907 O\n0.224726 0.846176 0.882196 O\n0.224724 0.653823 0.382197 O\n0.775277 0.153824 0.117803 O\n0.743417 0.509389 0.952882 O\n0.256585 0.009388 0.547118 O\n0.448200 0.252985 0.857164 O\n0.551802 0.752985 0.642835 O\n0.551800 0.747014 0.142835 O\n0.448200 0.247015 0.357165 O\n0.940451 0.754417 0.124906 O\n0.059550 0.254416 0.375094 O\n0.059550 0.245584 0.875093 O\n0.775276 0.346176 0.617802 O\n0.771422 0.005058 0.792812 O\n",
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"updated_at": "2022-09-04T14:35:59.489824Z",
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"created_at": "2022-09-04T14:38:53.176958Z",
"updated_at": "2022-09-04T14:38:53.176981Z",
"structure_string": "Cu2 Ag1 Se2 O10\n1.0\n5.039285 0.078822 2.332764\n1.378266 4.847781 2.332764\n0.052741 0.040488 7.888775\nCu Ag Se O\n2 1 2 10\ndirect\n0.000000 0.500000 -0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.500000 0.500000 0.500000 Ag\n0.080740 0.080740 0.694551 Se\n0.919260 0.919259 0.305449 Se\n0.170776 0.170776 0.830911 O\n0.829224 0.829224 0.169089 O\n0.214976 0.214976 0.457757 O\n0.785024 0.785024 0.542243 O\n0.719945 0.189973 0.749223 O\n0.189973 0.719945 0.749223 O\n0.280055 0.810027 0.250777 O\n0.810027 0.280054 0.250777 O\n0.674251 0.674251 0.947211 O\n0.325748 0.325748 0.052789 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Cu",
"Ag",
"Se",
"O"
],
"chemical_system": "Ag-Cu-O-Se",
"density": 4.808454847297939,
"density_atomic": 0.07856360073920833,
"volume": 190.928112495664,
"volume_molar": 7.665306456600025,
"formula_full": "Cu2 Ag1 Se2 O10",
"formula_reduced": "Cu2Ag(SeO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 2.104972659555556,
"spacegroup": 12
}
]
}