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{
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{
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"id": "mp-1259569",
"created_at": "2022-09-04T14:46:33.769127Z",
"structure_string": "Ba14 Al12 Te32\n1.0\n7.107755 0.212271 4.385388\n3.624925 5.929722 2.138444\n7.209151 0.238437 58.635258\nBa Al Te\n14 12 32\ndirect\n0.755549 0.931767 0.992245 Ba\n0.318413 0.957539 0.243627 Ba\n0.779105 0.029304 0.133187 Ba\n0.248384 0.068504 0.360173 Ba\n0.775829 0.983211 0.249858 Ba\n0.250134 0.087956 0.486078 Ba\n0.801985 0.923385 0.365025 Ba\n0.237009 0.093339 0.612067 Ba\n0.817008 0.916271 0.490410 Ba\n0.203548 0.105388 0.737894 Ba\n0.801155 0.932588 0.615765 Ba\n0.231603 0.963475 0.886821 Ba\n0.777955 0.930906 0.740333 Ba\n0.671920 0.092059 0.885420 Ba\n0.671416 0.603205 0.082971 Al\n0.785614 0.411444 0.185243 Al\n0.338688 0.500236 0.421414 Al\n0.757756 0.472074 0.308979 Al\n0.334231 0.504878 0.548523 Al\n0.755345 0.473734 0.436858 Al\n0.310827 0.515784 0.673910 Al\n0.744436 0.486022 0.562365 Al\n0.244291 0.515176 0.842629 Al\n0.737132 0.499657 0.686992 Al\n0.774244 0.509676 0.814011 Al\n0.632833 0.535433 0.946347 Al\n0.145538 0.428509 0.054378 Te\n0.184173 0.441404 0.151094 Te\n0.353506 0.906539 0.067335 Te\n0.516632 0.366949 0.086201 Te\n0.160725 0.461482 0.265425 Te\n0.426423 0.779906 0.182687 Te\n0.819061 0.036742 0.186407 Te\n0.750111 0.598688 0.119987 Te\n0.148734 0.473737 0.391811 Te\n0.382407 0.820220 0.306782 Te\n0.757288 0.116097 0.306112 Te\n0.880698 0.441778 0.219148 Te\n0.144578 0.483353 0.518918 Te\n0.392985 0.836802 0.432916 Te\n0.778225 0.108518 0.431339 Te\n0.718069 0.491010 0.358592 Te\n0.136801 0.496395 0.642639 Te\n0.384285 0.851314 0.557955 Te\n0.768092 0.120523 0.556604 Te\n0.714264 0.495335 0.485844 Te\n0.136378 0.507285 0.765297 Te\n0.366277 0.860499 0.683324 Te\n0.742117 0.139886 0.682228 Te\n0.699724 0.506306 0.611614 Te\n0.071492 0.524678 0.898813 Te\n0.337209 0.855330 0.821452 Te\n0.699333 0.168985 0.819674 Te\n0.685991 0.515915 0.735905 Te\n0.294526 0.913111 0.941550 Te\n0.635368 0.190517 0.941036 Te\n0.858808 0.517393 0.853541 Te\n0.653776 0.501786 0.989244 Te\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Te"
],
"chemical_system": "Al-Ba-Te",
"density": 4.687669040627524,
"density_atomic": 0.02586798257389003,
"volume": 2242.1539768061607,
"volume_molar": 23.28028767917323,
"formula_full": "Ba14 Al12 Te32",
"formula_reduced": "Ba7(Al3Te8)2",
"formula_anonymous": "A6B7C16",
"energy": -239.42528616,
"energy_per_atom": -4.128022175172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.92128616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0535402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.288000Z",
"spacegroup": 1
},
{
"id": "mp-23571",
"created_at": "2022-09-04T14:46:12.259829Z",
"structure_string": "K2 Ba8 Bi6 O2\n1.0\n-4.564656 4.564656 8.518755\n4.564656 -4.564656 8.518755\n4.564656 4.564656 -8.518755\nK Ba Bi O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.499874 0.999874 0.809986 Ba\n0.999874 0.189888 0.500000 Ba\n0.189888 0.689888 0.190014 Ba\n0.500126 0.000126 0.190014 Ba\n0.689888 0.499874 0.500000 Ba\n0.810112 0.310112 0.809986 Ba\n0.310112 0.500126 0.500000 Ba\n0.000126 0.810112 0.500000 Ba\n0.379557 0.120443 0.500000 Bi\n0.879557 0.379557 0.259114 Bi\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.120443 0.620443 0.740886 Bi\n0.620443 0.879557 0.500000 Bi\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-K-O",
"density": 5.7597984571965615,
"density_atomic": 0.02535247001751484,
"volume": 709.9899925949874,
"volume_molar": 23.75366485332429,
"formula_full": "K2 Ba8 Bi6 O2",
"formula_reduced": "KBa4Bi3O",
"formula_anonymous": "ABC3D4",
"energy": -74.30205617,
"energy_per_atom": -4.1278920094444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.92805617,
"band_gap": 0.7393000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.371000Z",
"spacegroup": 140
}
]
}