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{
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{
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"id": "mp-773058",
"created_at": "2022-09-04T14:41:05.033447Z",
"structure_string": "Ba6 Ti7 Sb9 O42\n1.0\n7.909714 4.576806 0.000000\n-7.909714 4.576806 0.000000\n0.000000 0.036347 12.124153\nBa Ti Sb O\n6 7 9 42\ndirect\n0.406289 0.406289 0.244874 Ba\n0.588317 0.588317 0.750777 Ba\n0.001181 0.592446 0.244280 Ba\n0.003701 0.404862 0.750478 Ba\n0.404862 0.003701 0.750478 Ba\n0.592446 0.001181 0.244280 Ba\n0.249748 0.249748 0.911643 Ti\n0.248238 0.248238 0.605307 Ti\n0.749239 0.749239 0.102525 Ti\n0.999605 0.748411 0.603326 Ti\n0.252398 0.008328 0.096989 Ti\n0.008328 0.252398 0.096989 Ti\n0.748411 0.999605 0.603326 Ti\n0.757582 0.757582 0.413442 Sb\n0.667972 0.334051 0.999915 Sb\n0.665860 0.332991 0.500170 Sb\n0.002717 0.760964 0.914242 Sb\n0.241182 0.999845 0.411096 Sb\n0.999845 0.241182 0.411096 Sb\n0.334051 0.667972 0.999915 Sb\n0.332991 0.665860 0.500170 Sb\n0.760964 0.002717 0.914242 Sb\n0.203529 0.203529 0.070921 O\n0.202787 0.202787 0.421818 O\n0.217307 0.217307 0.752433 O\n0.481568 0.311309 0.601500 O\n0.481355 0.312001 0.900433 O\n0.785563 0.785563 0.250074 O\n0.485301 0.170926 0.101853 O\n0.486689 0.171914 0.394250 O\n0.799884 0.799884 0.576971 O\n0.796593 0.796593 0.923415 O\n0.686979 0.517184 0.099656 O\n0.684287 0.512847 0.394169 O\n0.829545 0.515414 0.894020 O\n0.830577 0.518273 0.599408 O\n0.996478 0.796826 0.076463 O\n0.999489 0.795963 0.423651 O\n0.687736 0.169123 0.599797 O\n0.682177 0.171102 0.892773 O\n0.000410 0.784675 0.750954 O\n0.828093 0.315416 0.394118 O\n0.833331 0.312387 0.095626 O\n0.198261 0.999722 0.575562 O\n0.200835 0.997184 0.925766 O\n0.214038 0.998839 0.247399 O\n0.169123 0.687736 0.599797 O\n0.171102 0.682177 0.892773 O\n0.998839 0.214038 0.247399 O\n0.312387 0.833331 0.095626 O\n0.315416 0.828093 0.394118 O\n0.999722 0.198261 0.575562 O\n0.997184 0.200835 0.925766 O\n0.170926 0.485301 0.101853 O\n0.171914 0.486689 0.394250 O\n0.311309 0.481568 0.601500 O\n0.312001 0.481355 0.900433 O\n0.518273 0.830577 0.599408 O\n0.515414 0.829545 0.894020 O\n0.512847 0.684287 0.394169 O\n0.517184 0.686979 0.099656 O\n0.784675 0.000410 0.750954 O\n0.795963 0.999489 0.423651 O\n0.796826 0.996478 0.076463 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Ti",
"density": 5.5366140598430444,
"density_atomic": 0.07290801687182509,
"volume": 877.818417589307,
"volume_molar": 8.259915738192603,
"formula_full": "Ba6 Ti7 Sb9 O42",
"formula_reduced": "Ba6Ti7(Sb3O14)3",
"formula_anonymous": "A6B7C9D42",
"energy": -488.39237879,
"energy_per_atom": -7.63113091859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.53837879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3211092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.900000Z",
"spacegroup": 8
},
{
"id": "mp-1120746",
"created_at": "2022-09-04T14:41:07.637918Z",
"structure_string": "Te4 Mo2\n1.0\n3.459864 0.000000 0.000000\n0.000000 6.385132 0.000000\n0.000000 0.001971 36.461405\nTe Mo\n4 2\ndirect\n0.250000 0.578548 0.943129 Te\n0.750000 0.421452 0.056871 Te\n0.750000 0.070196 0.959385 Te\n0.250000 0.929804 0.040615 Te\n0.250000 0.318866 0.002599 Mo\n0.750000 0.681134 0.997401 Mo\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Te",
"Mo"
],
"chemical_system": "Mo-Te",
"density": 1.447761723627067,
"density_atomic": 0.0074488450956616045,
"volume": 805.4939957731906,
"volume_molar": 80.8466370646833,
"formula_full": "Te4 Mo2",
"formula_reduced": "Te2Mo",
"formula_anonymous": "AB2",
"energy": -37.49271061,
"energy_per_atom": -6.248785101666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.80471061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.960000Z",
"spacegroup": 11
}
]
}