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{
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{
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"structure_string": "Na1 Ca1 Y1 Cd1 F8\n1.0\n-2.752743 2.752743 5.466749\n2.752743 -2.752743 5.466749\n2.752743 2.752743 -5.466749\nNa Ca Y Cd F\n1 1 1 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Cd\n0.864151 0.384500 0.999981 F\n0.615500 0.615481 0.479651 F\n0.384519 0.864170 0.000019 F\n0.135830 0.135849 0.520349 F\n0.135830 0.615481 0.999981 F\n0.864151 0.864170 0.479651 F\n0.615500 0.135849 0.000019 F\n0.384519 0.384500 0.520349 F\n",
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{
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{
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"id": "mp-773196",
"created_at": "2022-09-04T14:41:45.333323Z",
"structure_string": "Li2 Co2 C2 S2 O14\n1.0\n6.465343 0.000000 0.000000\n0.000000 5.132565 0.000000\n0.000000 0.544927 8.805147\nLi Co C S O\n2 2 2 2 14\ndirect\n0.488072 0.779231 0.799870 Li\n0.988072 0.220769 0.200130 Li\n0.233641 0.216290 0.655030 Co\n0.733641 0.783710 0.344970 Co\n0.259103 0.272169 0.929722 C\n0.759103 0.727831 0.070278 C\n0.748018 0.270570 0.574707 S\n0.248018 0.729430 0.425293 S\n0.721825 0.696059 0.933950 O\n0.267032 0.044517 0.870760 O\n0.284746 0.464745 0.825404 O\n0.933191 0.210880 0.671055 O\n0.567737 0.169510 0.663360 O\n0.265157 0.850746 0.573488 O\n0.733627 0.560150 0.544561 O\n0.233627 0.439850 0.455439 O\n0.765157 0.149254 0.426512 O\n0.067737 0.830490 0.336640 O\n0.433191 0.789120 0.328945 O\n0.784746 0.535255 0.174596 O\n0.767032 0.955483 0.129240 O\n0.221825 0.303941 0.066050 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Li-O-S",
"density": 2.5226858996958477,
"density_atomic": 0.07529394316539559,
"volume": 292.18817709776954,
"volume_molar": 7.998174231320801,
"formula_full": "Li2 Co2 C2 S2 O14",
"formula_reduced": "LiCoCSO7",
"formula_anonymous": "ABCDE7",
"energy": -153.17238577,
"energy_per_atom": -6.962381171363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.27838577,
"band_gap": 0.4382,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.215000Z",
"spacegroup": 4
},
{
"id": "mp-754902",
"created_at": "2022-09-04T14:41:52.904962Z",
"structure_string": "Li2 Sb2 C2 S2 O14\n1.0\n6.757293 0.000000 0.000000\n0.000000 5.580552 0.000000\n0.000000 0.542043 8.837402\nLi Sb C S O\n2 2 2 2 14\ndirect\n0.491223 0.278441 0.795425 Li\n0.991223 0.721559 0.204575 Li\n0.744058 0.794002 0.642096 Sb\n0.244058 0.205998 0.357904 Sb\n0.742573 0.722833 0.929488 C\n0.242573 0.277167 0.070512 C\n0.256534 0.727856 0.602225 S\n0.756534 0.272144 0.397775 S\n0.280026 0.306147 0.934905 O\n0.745018 0.939834 0.851210 O\n0.702699 0.546600 0.837437 O\n0.077593 0.785905 0.691095 O\n0.417685 0.889891 0.657016 O\n0.724176 0.211078 0.565005 O\n0.316267 0.475215 0.622564 O\n0.816267 0.524785 0.377436 O\n0.224176 0.788922 0.434995 O\n0.917685 0.110109 0.342984 O\n0.577593 0.214095 0.308905 O\n0.202699 0.453400 0.162563 O\n0.245018 0.060166 0.148790 O\n0.780026 0.693853 0.065095 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sb",
"C",
"S",
"O"
],
"chemical_system": "C-Li-O-S-Sb",
"density": 2.8379361511786696,
"density_atomic": 0.06601584097416832,
"volume": 333.2533476110453,
"volume_molar": 9.122266218431475,
"formula_full": "Li2 Sb2 C2 S2 O14",
"formula_reduced": "LiSbCSO7",
"formula_anonymous": "ABCDE7",
"energy": -149.67088413,
"energy_per_atom": -6.803222005909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.05288413,
"band_gap": 3.9764,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.542000Z",
"spacegroup": 4
}
]
}