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{
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{
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{
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"created_at": "2022-09-04T14:47:18.944157Z",
"structure_string": "Li2 Cu4 C4 O14\n1.0\n2.393954 4.177058 -0.019515\n-2.450532 4.167244 -0.016506\n0.017450 0.176362 15.241674\nLi Cu C O\n2 4 4 14\ndirect\n0.001909 0.995771 0.499380 Li\n0.000065 0.004156 0.999905 Li\n0.330755 0.334291 0.864882 Cu\n0.331982 0.337962 0.634605 Cu\n0.663662 0.668562 0.366536 Cu\n0.671722 0.659507 0.136226 Cu\n0.664129 0.669655 0.588693 C\n0.665461 0.669455 0.910550 C\n0.333670 0.331787 0.410556 C\n0.334153 0.329806 0.088904 C\n0.388287 0.925685 0.912790 O\n0.077778 0.609386 0.412538 O\n0.386083 0.688640 0.585812 O\n0.316344 0.606165 0.091017 O\n0.684897 0.926772 0.586926 O\n0.073903 0.312946 0.085548 O\n0.677068 0.679042 0.251195 O\n0.347664 0.308877 0.749730 O\n0.922954 0.691152 0.908107 O\n0.309363 0.076677 0.411372 O\n0.683794 0.392549 0.912890 O\n0.613291 0.308979 0.409854 O\n0.920160 0.392719 0.591127 O\n0.610136 0.072032 0.087896 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 2.9110872446346074,
"density_atomic": 0.07790097022504035,
"volume": 308.08345429676666,
"volume_molar": 7.730508031675649,
"formula_full": "Li2 Cu4 C4 O14",
"formula_reduced": "LiCu2C2O7",
"formula_anonymous": "AB2C2D7",
"energy": -162.12682755,
"energy_per_atom": -6.75528448125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.50882755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.538000Z",
"spacegroup": 2
},
{
"id": "mp-1190682",
"created_at": "2022-09-04T14:47:18.945330Z",
"structure_string": "Cs2 Pr6 C2 I12\n1.0\n-9.656661 0.000000 0.000000\n-0.101937 -9.709471 0.000000\n0.960166 3.324996 9.661265\nCs Pr C I\n2 6 2 12\ndirect\n0.466840 0.370599 0.671474 Cs\n0.533160 0.629401 0.328526 Cs\n0.917761 0.748567 0.994259 Pr\n0.082239 0.251433 0.005741 Pr\n0.974370 0.893316 0.684427 Pr\n0.025630 0.106684 0.315573 Pr\n0.747262 0.083137 0.997475 Pr\n0.252738 0.916863 0.002525 Pr\n0.005764 0.024060 0.072845 C\n0.994236 0.975940 0.927155 C\n0.078309 0.205234 0.673169 I\n0.921691 0.794766 0.326831 I\n0.408494 0.204515 0.996032 I\n0.591506 0.795485 0.003968 I\n0.208557 0.588745 0.000951 I\n0.791443 0.411255 0.999049 I\n0.284994 0.775119 0.673762 I\n0.715006 0.224881 0.326238 I\n0.662431 0.004054 0.666732 I\n0.337569 0.995946 0.333268 I\n0.844671 0.586867 0.665988 I\n0.155329 0.413133 0.334012 I\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cs",
"Pr",
"C",
"I"
],
"chemical_system": "C-Cs-I-Pr",
"density": 4.872693186821149,
"density_atomic": 0.0242865670962906,
"volume": 905.8505433384269,
"volume_molar": 24.796179452302216,
"formula_full": "Cs2 Pr6 C2 I12",
"formula_reduced": "CsPr3CI6",
"formula_anonymous": "ABC3D6",
"energy": -101.10569002,
"energy_per_atom": -4.595713182727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.55769002,
"band_gap": 0.7084000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.032000Z",
"spacegroup": 2
}
]
}