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"structure_string": "Fe8 P8 O32\n1.0\n8.510830 -0.000000 0.000000\n-0.000000 9.101367 0.000000\n0.000000 0.000000 8.785873\nFe P O\n8 8 32\ndirect\n0.062199 0.231839 0.588603 Fe\n0.437801 0.768161 0.088603 Fe\n0.437801 0.731839 0.588603 Fe\n0.562200 0.231839 0.911397 Fe\n0.062199 0.268161 0.088603 Fe\n0.562200 0.268161 0.411397 Fe\n0.937801 0.768161 0.411397 Fe\n0.937801 0.731839 0.911397 Fe\n0.871590 0.092322 0.309560 P\n0.871590 0.407678 0.809560 P\n0.628410 0.907678 0.809560 P\n0.128410 0.592322 0.190439 P\n0.128410 0.907678 0.690439 P\n0.371590 0.092322 0.190439 P\n0.628410 0.592322 0.309560 P\n0.371590 0.407678 0.690439 P\n0.220353 0.374606 0.600311 O\n0.017500 0.145045 0.401331 O\n0.720353 0.374606 0.899688 O\n0.279647 0.874606 0.600311 O\n0.383685 0.925181 0.218637 O\n0.875003 0.325492 0.655169 O\n0.779647 0.874606 0.899688 O\n0.779647 0.625394 0.399688 O\n0.982500 0.645045 0.098669 O\n0.616315 0.074819 0.781362 O\n0.616315 0.425181 0.281363 O\n0.375003 0.325492 0.844830 O\n0.116315 0.425181 0.218637 O\n0.883685 0.925181 0.281363 O\n0.220353 0.125394 0.100311 O\n0.279647 0.625394 0.100311 O\n0.624997 0.825492 0.655169 O\n0.375003 0.174508 0.344831 O\n0.124997 0.674509 0.344831 O\n0.720353 0.125394 0.399688 O\n0.017500 0.354955 0.901330 O\n0.875003 0.174508 0.155169 O\n0.383685 0.574819 0.718637 O\n0.982500 0.854955 0.598669 O\n0.517500 0.354955 0.598669 O\n0.116315 0.074819 0.718637 O\n0.482500 0.645045 0.401331 O\n0.517500 0.145045 0.098669 O\n0.883685 0.574819 0.781362 O\n0.624997 0.674509 0.155169 O\n0.482500 0.854955 0.901330 O\n0.124997 0.825492 0.844830 O\n",
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"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Fe-O-P",
"density": 2.9439069639906013,
"density_atomic": 0.07053063166033254,
"volume": 680.5553682145159,
"volume_molar": 8.538333796586343,
"formula_full": "Fe8 P8 O32",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.657695833333334,
"spacegroup": 61
},
{
"id": "jvasp-117119",
"created_at": "2022-09-04T14:38:50.654210Z",
"updated_at": "2022-09-04T14:38:50.654228Z",
"structure_string": "Sr12 Hg4\n1.0\n7.378806 -0.000000 0.000000\n0.000000 8.472345 0.000000\n-0.000000 -0.000000 10.881500\nSr Hg\n12 4\ndirect\n0.337666 0.679260 0.062078 Sr\n0.162334 0.179260 0.437922 Sr\n0.662334 0.320740 0.562078 Sr\n0.837666 0.820741 0.937922 Sr\n0.662334 0.320740 0.937922 Sr\n0.837666 0.820741 0.562078 Sr\n0.337666 0.679260 0.437922 Sr\n0.162334 0.179260 0.062078 Sr\n0.863037 0.530972 0.250000 Sr\n0.636963 0.030972 0.250000 Sr\n0.136963 0.469028 0.750000 Sr\n0.363037 0.969028 0.750000 Sr\n0.052909 0.881363 0.250000 Hg\n0.447091 0.381362 0.250000 Hg\n0.947092 0.118638 0.750000 Hg\n0.552909 0.618638 0.750000 Hg\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hg-Sr",
"density": 4.525155257815449,
"density_atomic": 0.02352022607214252,
"volume": 680.2655701915419,
"volume_molar": 25.604093861719534,
"formula_full": "Sr12 Hg4",
"formula_reduced": "Sr3Hg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-97370",
"created_at": "2022-09-04T14:36:00.528500Z",
"updated_at": "2022-09-04T14:36:00.528525Z",
"structure_string": "Li4 Ga4 Br16\n1.0\n6.754035 0.000000 0.000000\n0.000000 7.420347 -0.384536\n0.000000 0.036059 13.569679\nLi Ga Br\n4 4 16\ndirect\n0.510030 0.147892 0.872879 Li\n0.489971 0.852109 0.127121 Li\n0.010030 0.852109 0.627121 Li\n0.989971 0.147892 0.372879 Li\n0.678104 0.299767 0.099826 Ga\n0.821897 0.299767 0.599826 Ga\n0.178103 0.700234 0.400174 Ga\n0.321897 0.700234 0.900174 Ga\n0.671083 0.312946 0.443705 Br\n0.828918 0.312946 0.943705 Br\n0.188272 0.429204 0.303994 Br\n0.688272 0.570796 0.196006 Br\n0.811729 0.570797 0.696006 Br\n0.311728 0.429204 0.803994 Br\n0.328076 0.938276 0.313305 Br\n0.850553 0.811313 0.433263 Br\n0.671925 0.061724 0.686695 Br\n0.649448 0.811314 0.933263 Br\n0.171082 0.687055 0.056295 Br\n0.350553 0.188687 0.066737 Br\n0.149448 0.188687 0.566737 Br\n0.328918 0.687055 0.556295 Br\n0.828076 0.061724 0.186695 Br\n0.171924 0.938276 0.813305 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ga",
"Br"
],
"chemical_system": "Br-Ga-Li",
"density": 3.8698519089998684,
"density_atomic": 0.03528534307722655,
"volume": 680.1690987522181,
"volume_molar": 17.06697522203416,
"formula_full": "Li4 Ga4 Br16",
"formula_reduced": "LiGaBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}