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{
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"structure_string": "Cs4 Pd2 Cl8\n1.0\n5.397840 -5.400417 0.000000\n5.397840 5.400417 0.000000\n0.000000 0.000000 9.483936\nCs Pd Cl\n4 2 8\ndirect\n0.496799 0.005915 0.750000 Cs\n0.503201 0.994085 0.250000 Cs\n0.005915 0.496799 0.750000 Cs\n0.994085 0.503201 0.250000 Cs\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.783677 0.783677 0.993726 Cl\n0.216323 0.216323 0.493726 Cl\n0.783677 0.783677 0.506274 Cl\n0.216323 0.216323 0.006274 Cl\n0.783719 0.216281 0.500000 Cl\n0.216281 0.783719 0.000000 Cl\n0.783719 0.216281 0.000000 Cl\n0.216281 0.783719 0.500000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Pd",
"Cl"
],
"chemical_system": "Cl-Cs-Pd",
"density": 3.087539682906762,
"density_atomic": 0.025319907947502895,
"volume": 552.92460103042,
"volume_molar": 23.784212693371646,
"formula_full": "Cs4 Pd2 Cl8",
"formula_reduced": "Cs2PdCl4",
"formula_anonymous": "AB2C4",
"energy": -53.24597421,
"energy_per_atom": -3.803283872142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.33397421,
"band_gap": 1.852,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.615000Z",
"spacegroup": 63
},
{
"id": "mp-1217959",
"created_at": "2022-09-04T14:39:19.070377Z",
"structure_string": "Ta2 Cu2 S4\n1.0\n1.685547 -2.919454 0.000000\n1.685547 2.919454 0.000000\n0.000000 0.000000 13.331300\nTa Cu S\n2 2 4\ndirect\n0.333333 0.666667 0.246016 Ta\n0.666667 0.333333 0.746016 Ta\n0.333333 0.666667 0.463823 Cu\n0.666667 0.333333 0.963823 Cu\n0.333333 0.666667 0.866373 S\n0.666667 0.333333 0.129788 S\n0.666667 0.333333 0.366373 S\n0.333333 0.666667 0.629788 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"S"
],
"chemical_system": "Cu-S-Ta",
"density": 7.8120249023327935,
"density_atomic": 0.06097404205887261,
"volume": 131.20337326949254,
"volume_molar": 9.87656477519632,
"formula_full": "Ta2 Cu2 S4",
"formula_reduced": "TaCuS2",
"formula_anonymous": "ABC2",
"energy": -56.57462609,
"energy_per_atom": -7.07182826125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.56262609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.412000Z",
"spacegroup": 186
}
]
}