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"id": "mp-561174",
"created_at": "2022-09-04T14:40:33.188450Z",
"structure_string": "Ba4 Cu8 Te8 Cl8 O22\n1.0\n9.290491 0.004916 -1.359391\n-3.466978 8.070172 -3.366811\n-0.008393 0.010635 12.382189\nBa Cu Te Cl O\n4 8 8 8 22\ndirect\n0.521408 0.784020 0.558231 Ba\n0.981220 0.719752 0.448803 Ba\n0.478592 0.215980 0.441769 Ba\n0.018780 0.280248 0.551197 Ba\n0.690577 0.554299 0.017369 Cu\n0.309423 0.445701 0.982631 Cu\n0.314064 0.100592 0.670702 Cu\n0.767229 0.905532 0.984971 Cu\n0.232771 0.094468 0.015029 Cu\n0.187595 0.400641 0.329398 Cu\n0.812405 0.599359 0.670602 Cu\n0.685936 0.899408 0.329298 Cu\n0.781761 0.221421 0.241213 Te\n0.728587 0.254805 0.738848 Te\n0.271413 0.745195 0.261152 Te\n0.218239 0.778579 0.758787 Te\n0.974367 0.024751 0.757913 Te\n0.025633 0.975249 0.242087 Te\n0.448501 0.523531 0.736385 Te\n0.551499 0.476469 0.263615 Te\n0.837623 0.685553 0.918492 Cl\n0.162377 0.314447 0.081508 Cl\n0.371704 0.039299 0.141555 Cl\n0.129399 0.462863 0.847528 Cl\n0.628296 0.960701 0.858445 Cl\n0.870601 0.537137 0.152472 Cl\n0.530725 0.699358 0.082627 Cl\n0.469275 0.300642 0.917373 Cl\n0.872752 0.049661 0.161870 O\n0.087505 0.054715 0.646437 O\n0.228653 0.635576 0.362474 O\n0.806181 0.092570 0.655037 O\n0.193819 0.907430 0.344963 O\n0.329226 0.295082 0.634467 O\n0.912495 0.945285 0.353563 O\n0.771347 0.364424 0.637526 O\n0.978879 0.381482 0.352908 O\n0.165740 0.195739 0.349871 O\n0.308293 0.589875 0.654592 O\n0.416804 0.452087 0.362251 O\n0.127248 0.950339 0.838130 O\n0.583196 0.547913 0.637749 O\n0.021121 0.618518 0.647092 O\n0.834260 0.804261 0.650129 O\n0.691707 0.410125 0.345408 O\n0.722855 0.128676 0.349928 O\n0.480120 0.884937 0.359736 O\n0.670774 0.704918 0.365533 O\n0.519880 0.115063 0.640264 O\n0.277145 0.871324 0.650072 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"Cu",
"Te",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Cu-O-Te",
"density": 4.851982492304137,
"density_atomic": 0.053829010818314114,
"volume": 928.867152487012,
"volume_molar": 11.18753747923434,
"formula_full": "Ba4 Cu8 Te8 Cl8 O22",
"formula_reduced": "Ba2Cu4Te4Cl4O11",
"formula_anonymous": "A2B4C4D4E11",
"energy": -272.0899012,
"energy_per_atom": -5.441798024,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.06390120000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.314000Z",
"spacegroup": 2
},
{
"id": "mp-570168",
"created_at": "2022-09-04T14:40:35.708539Z",
"structure_string": "Rb8 Zn4 Br16\n1.0\n7.828958 0.000000 0.000000\n0.000000 9.890867 0.000000\n0.000000 0.000000 13.731071\nRb Zn Br\n8 4 16\ndirect\n0.250000 0.484541 0.673941 Rb\n0.750000 0.374578 0.905473 Rb\n0.750000 0.874578 0.594527 Rb\n0.250000 0.125422 0.405473 Rb\n0.250000 0.625422 0.094527 Rb\n0.750000 0.015459 0.173941 Rb\n0.750000 0.515459 0.326059 Rb\n0.250000 0.984541 0.826059 Rb\n0.250000 0.225595 0.077576 Zn\n0.750000 0.274405 0.577576 Zn\n0.250000 0.725595 0.422424 Zn\n0.750000 0.774405 0.922424 Zn\n0.250000 0.819328 0.587178 Br\n0.501834 0.816191 0.341836 Br\n0.501834 0.316191 0.158164 Br\n0.498166 0.183809 0.658164 Br\n0.998166 0.816191 0.341836 Br\n0.250000 0.481170 0.416534 Br\n0.750000 0.018830 0.916534 Br\n0.998166 0.316191 0.158164 Br\n0.250000 0.981170 0.083466 Br\n0.750000 0.180672 0.412822 Br\n0.001834 0.683809 0.841836 Br\n0.250000 0.319328 0.912822 Br\n0.750000 0.680672 0.087178 Br\n0.001834 0.183809 0.658164 Br\n0.750000 0.518830 0.583466 Br\n0.498166 0.683809 0.841836 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.473044641906391,
"density_atomic": 0.02633390674552538,
"volume": 1063.2679864242975,
"volume_molar": 22.868390999460317,
"formula_full": "Rb8 Zn4 Br16",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -87.79060986,
"energy_per_atom": -3.135378923571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.24660986,
"band_gap": 3.6395,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0079547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.803000Z",
"spacegroup": 62
}
]
}