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{
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{
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"updated_at": "2021-11-28T01:36:40.340000Z",
"spacegroup": 221
},
{
"id": "mp-1209522",
"created_at": "2022-09-04T14:44:49.652146Z",
"structure_string": "Rb4 Mn6 Te8\n1.0\n-3.308940 6.402257 7.643897\n3.308940 -6.402257 7.643897\n3.308940 6.402257 -7.643897\nRb Mn Te\n4 6 8\ndirect\n0.122397 0.264960 0.387357 Rb\n0.877603 0.735040 0.612643 Rb\n0.622397 0.235040 0.857436 Rb\n0.377603 0.764960 0.142564 Rb\n0.250000 0.250000 0.000000 Mn\n0.750000 0.750000 0.000000 Mn\n0.517059 0.250000 0.267059 Mn\n0.482941 0.750000 0.732941 Mn\n0.982941 0.250000 0.732941 Mn\n0.017059 0.750000 0.267059 Mn\n0.486794 0.581357 0.357051 Te\n0.513206 0.418643 0.642949 Te\n0.224306 0.129743 0.642949 Te\n0.275694 0.918643 0.905437 Te\n0.775694 0.870257 0.357051 Te\n0.724306 0.081357 0.094563 Te\n0.013206 0.370257 0.094563 Te\n0.986794 0.629743 0.905437 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"Te"
],
"chemical_system": "Mn-Rb-Te",
"density": 4.3383991089427525,
"density_atomic": 0.027789177413766505,
"volume": 647.7341783813638,
"volume_molar": 21.67081331819734,
"formula_full": "Rb4 Mn6 Te8",
"formula_reduced": "Rb2Mn3Te4",
"formula_anonymous": "A2B3C4",
"energy": -95.95303962,
"energy_per_atom": -5.330724423333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.57703962,
"band_gap": 0.2427000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0021179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.830000Z",
"spacegroup": 72
},
{
"id": "mp-757294",
"created_at": "2022-09-04T14:44:47.902311Z",
"structure_string": "Li4 Fe6 Si6 O20\n1.0\n2.431936 8.013980 0.000000\n-2.431936 8.013980 0.000000\n0.000000 0.660570 10.473020\nLi Fe Si O\n4 6 6 20\ndirect\n0.265399 0.853532 0.021818 Li\n0.853532 0.265399 0.521818 Li\n0.146468 0.734601 0.478182 Li\n0.734601 0.146468 0.978182 Li\n0.373082 0.939408 0.290653 Fe\n0.939408 0.373082 0.790653 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.060592 0.626918 0.209347 Fe\n0.626918 0.060592 0.709347 Fe\n0.839617 0.468887 0.097080 Si\n0.468887 0.839617 0.597080 Si\n0.531113 0.160383 0.402920 Si\n0.160383 0.531113 0.902920 Si\n0.812453 0.187547 0.250000 Si\n0.187547 0.812453 0.750000 Si\n0.041835 0.050298 0.355335 O\n0.652497 0.477165 0.174093 O\n0.050298 0.041835 0.855335 O\n0.477165 0.652497 0.674093 O\n0.176630 0.135319 0.099855 O\n0.610762 0.694862 0.456236 O\n0.135319 0.176630 0.599855 O\n0.694862 0.610762 0.956236 O\n0.758520 0.699377 0.170177 O\n0.699377 0.758520 0.670177 O\n0.300623 0.241480 0.329823 O\n0.241480 0.300623 0.829823 O\n0.305138 0.389238 0.043764 O\n0.864681 0.823370 0.400145 O\n0.389238 0.305138 0.543764 O\n0.823370 0.864681 0.900145 O\n0.522835 0.347503 0.325907 O\n0.949702 0.958165 0.144665 O\n0.347503 0.522835 0.825907 O\n0.958165 0.949702 0.644665 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.4629582960880865,
"density_atomic": 0.08818610808216813,
"volume": 408.2275630812135,
"volume_molar": 6.828899574963463,
"formula_full": "Li4 Fe6 Si6 O20",
"formula_reduced": "Li2Fe3Si3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -281.84485717,
"energy_per_atom": -7.8290238102777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.56885717,
"band_gap": 3.0276000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9983883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.964000Z",
"spacegroup": 15
}
]
}