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"structure_string": "Ba4 Co4 H8 C12 Cl4 O32\n1.0\n0.000000 8.211594 0.000000\n-0.279104 0.000000 9.806654\n11.352820 4.105797 -2.364446\nBa Co H C Cl O\n4 4 8 12 4 32\ndirect\n0.711540 0.760673 0.203415 Ba\n0.914955 0.739327 0.796585 Ba\n0.288460 0.239327 0.796585 Ba\n0.085045 0.260673 0.203415 Ba\n0.506933 0.408537 0.289756 Co\n0.796689 0.091463 0.710244 Co\n0.493067 0.591463 0.710244 Co\n0.203311 0.908537 0.289756 Co\n0.525685 0.830335 0.016087 H\n0.541772 0.669665 0.983913 H\n0.474315 0.169665 0.983913 H\n0.458228 0.330335 0.016087 H\n0.103426 0.671583 0.971532 H\n0.074958 0.828417 0.028468 H\n0.896574 0.328417 0.028468 H\n0.925042 0.171583 0.971532 H\n0.491252 0.109254 0.254905 C\n0.746158 0.390746 0.745095 C\n0.508748 0.890746 0.745095 C\n0.253842 0.609254 0.254905 C\n0.613327 0.654459 0.452968 C\n0.066296 0.845541 0.547032 C\n0.386673 0.345541 0.547032 C\n0.933704 0.154459 0.452968 C\n0.682964 0.136788 0.238156 C\n0.921120 0.363212 0.761844 C\n0.317036 0.863212 0.761844 C\n0.078880 0.636788 0.238156 C\n0.653575 0.445233 0.084581 Cl\n0.738157 0.054767 0.915419 Cl\n0.346425 0.554767 0.915419 Cl\n0.261843 0.945233 0.084581 Cl\n0.713672 0.266450 0.255236 O\n0.968908 0.233550 0.744764 O\n0.286328 0.733550 0.744764 O\n0.031092 0.766450 0.255236 O\n0.796203 0.036732 0.207156 O\n0.003360 0.463268 0.792844 O\n0.203797 0.963268 0.792844 O\n0.996640 0.536732 0.207156 O\n0.620070 0.595401 0.533932 O\n0.154002 0.904599 0.466068 O\n0.379930 0.404599 0.466068 O\n0.845998 0.095401 0.533932 O\n0.609690 0.750000 0.000000 O\n0.390310 0.250000 0.000000 O\n0.011634 0.750000 0.000000 O\n0.988366 0.250000 0.000000 O\n0.445610 0.988177 0.267024 O\n0.712634 0.511823 0.732976 O\n0.554390 0.011823 0.732976 O\n0.287366 0.488177 0.267024 O\n0.398127 0.211034 0.253044 O\n0.651171 0.288966 0.746956 O\n0.601873 0.788966 0.746956 O\n0.348829 0.711034 0.253044 O\n0.596282 0.578599 0.355525 O\n0.951807 0.921401 0.644475 O\n0.403718 0.421401 0.644475 O\n0.048193 0.078599 0.355525 O\n0.631739 0.783493 0.456510 O\n0.088250 0.716507 0.543490 O\n0.368261 0.216507 0.543490 O\n0.911750 0.283493 0.456510 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Ba",
"Co",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Ba-C-Cl-Co-H-O",
"density": 2.907074089724201,
"density_atomic": 0.07042224024338713,
"volume": 908.8038065646429,
"volume_molar": 8.551475697431393,
"formula_full": "Ba4 Co4 H8 C12 Cl4 O32",
"formula_reduced": "BaCoH2C3ClO8",
"formula_anonymous": "ABCD2E3F8",
"energy": -450.81886772,
"energy_per_atom": -7.044044808125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.82686772,
"band_gap": 0.2252,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.553000Z",
"spacegroup": 15
},
{
"id": "mp-1070253",
"created_at": "2022-09-04T14:41:14.318154Z",
"structure_string": "Ba1 Co2 Ge2\n1.0\n-2.011294 2.011294 6.176950\n2.011294 -2.011294 6.176950\n2.011294 2.011294 -6.176950\nBa Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.653767 0.653767 0.000000 Ge\n0.346233 0.346233 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Co",
"Ge"
],
"chemical_system": "Ba-Co-Ge",
"density": 6.653307075305141,
"density_atomic": 0.05002473665083943,
"volume": 99.95055116229379,
"volume_molar": 12.038325762778296,
"formula_full": "Ba1 Co2 Ge2",
"formula_reduced": "Ba(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -27.27208466,
"energy_per_atom": -5.454416932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.27208466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.895000Z",
"spacegroup": 139
}
]
}