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{
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{
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{
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{
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"structure_string": "Ca4 Fe2 Cu2 S2 O6\n1.0\n3.782965 -0.000411 -0.000181\n0.000414 3.782833 -0.001331\n0.000581 0.005263 15.013663\nCa Fe Cu S O\n4 2 2 2 6\ndirect\n0.749943 0.750022 0.190639 Ca\n0.250054 0.249976 0.809361 Ca\n0.749972 0.750000 0.415181 Ca\n0.250030 0.249978 0.584817 Ca\n0.249952 0.250015 0.306189 Fe\n0.750048 0.749973 0.693809 Fe\n0.250000 0.750025 0.000003 Cu\n0.749981 0.250020 0.999999 Cu\n0.750018 0.749998 0.899706 S\n0.249973 0.250018 0.100297 S\n0.750026 0.749979 0.564024 O\n0.249981 0.250004 0.435974 O\n0.750056 0.249971 0.710901 O\n0.250052 0.749970 0.710871 O\n0.249944 0.750018 0.289100 O\n0.749950 0.250021 0.289131 O\n",
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{
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"structure_string": "Ca2 H4 C2 Cl2 O6\n1.0\n-3.426670 3.668058 3.949487\n3.479022 -3.668058 3.481189\n3.426670 3.668058 -3.949487\nCa H C Cl O\n2 4 2 2 6\ndirect\n0.863983 0.113907 0.249926 Ca\n0.136018 0.886093 0.750074 Ca\n0.816127 0.154236 0.786693 H\n0.632456 0.845764 0.661891 H\n0.183873 0.845764 0.213307 H\n0.367544 0.154236 0.338110 H\n0.394176 0.500000 0.894176 C\n0.605824 0.500000 0.105824 C\n0.237454 0.592152 0.354698 Cl\n0.762547 0.407848 0.645302 Cl\n0.428029 0.730279 0.935670 O\n0.205390 0.269721 0.697749 O\n0.571972 0.269721 0.064330 O\n0.794610 0.730279 0.302251 O\n0.807833 -0.000000 0.807833 O\n0.192168 -0.000000 0.192168 O\n",
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"created_at": "2022-09-04T14:38:41.774240Z",
"updated_at": "2022-09-04T14:38:41.774269Z",
"structure_string": "Ca3 Mg2 Fe1 C6 O18\n1.0\n4.845328 -0.003600 -0.007498\n-2.420066 5.386620 -1.022657\n0.015407 0.058882 12.384681\nCa Mg Fe C O\n3 2 1 6 18\ndirect\n0.661167 0.831896 0.831559 Ca\n0.338830 0.168103 0.168437 Ca\n-0.000002 0.500000 0.499998 Ca\n0.666590 0.834122 0.333586 Mg\n0.333407 0.165878 0.666410 Mg\n-0.000002 0.500000 -0.000002 Fe\n0.009560 0.518664 0.248927 C\n0.340610 0.184707 0.913633 C\n0.676980 0.851474 0.580794 C\n0.323018 0.148526 0.419202 C\n0.659387 0.815292 0.086363 C\n0.990437 0.481336 0.751069 C\n0.209181 0.601512 0.332091 O\n0.749290 0.530041 0.259742 O\n0.066753 0.415011 0.155947 O\n0.408806 0.094179 0.820151 O\n0.735080 0.754966 0.486556 O\n0.532885 0.264911 0.999113 O\n0.876336 0.930859 0.663853 O\n0.924961 0.812140 0.077236 O\n0.467113 0.735087 0.000883 O\n0.585006 0.140336 0.406846 O\n0.933244 0.584989 0.844050 O\n0.264917 0.245034 0.513440 O\n0.591192 0.905821 0.179846 O\n0.414992 0.859665 0.593150 O\n0.790816 0.398489 0.667906 O\n0.123661 0.069141 0.336144 O\n0.250708 0.469959 0.740254 O\n0.075036 0.187860 0.922760 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Fe",
"C",
"O"
],
"chemical_system": "C-Ca-Fe-Mg-O",
"density": 3.00220277309259,
"density_atomic": 0.09275719203468334,
"volume": 323.4250556957625,
"volume_molar": 6.492370702369072,
"formula_full": "Ca3 Mg2 Fe1 C6 O18",
"formula_reduced": "Ca3Mg2Fe(CO3)6",
"formula_anonymous": "AB2C3D6E18",
"energy_above_hull": 3.3590972620000006,
"spacegroup": 2
}
]
}