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{
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{
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{
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"structure_string": "Li1 Sb1 Te3 O12\n1.0\n8.502811 0.000000 0.000000\n0.000000 4.952443 0.000000\n0.000000 0.043329 5.253431\nLi Sb Te O\n1 1 3 12\ndirect\n0.801060 0.500000 0.500000 Li\n0.901338 0.000000 0.000000 Sb\n0.583405 0.500000 0.000000 Te\n0.397762 0.500000 0.500000 Te\n0.086911 0.000000 0.500000 Te\n0.416979 0.292614 0.817887 O\n0.741419 0.261950 0.857109 O\n0.069204 0.210172 0.805315 O\n0.248141 0.752874 0.639174 O\n0.922369 0.783775 0.678223 O\n0.573009 0.704244 0.677580 O\n0.573009 0.295756 0.322420 O\n0.922369 0.216225 0.321777 O\n0.248141 0.247126 0.360826 O\n0.069204 0.789828 0.194685 O\n0.741419 0.738050 0.142891 O\n0.416979 0.707386 0.182113 O\n",
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{
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{
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{
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{
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"structure_string": "Ba6 Li4 V4 Cl8 O14\n1.0\n2.941032 8.170952 0.000000\n-2.941032 8.170952 0.000000\n0.000000 0.132841 14.608049\nBa Li V Cl O\n6 4 4 8 14\ndirect\n0.135849 0.135849 0.274004 Ba\n0.865874 0.865874 0.280233 Ba\n0.864151 0.864151 0.725996 Ba\n0.500000 0.500000 0.500000 Ba\n0.134126 0.134126 0.719767 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Li\n0.302000 0.302000 0.883321 Li\n0.698000 0.698000 0.116679 Li\n0.500000 0.000000 0.500000 Li\n0.503819 0.503819 0.251676 V\n0.688738 0.688738 0.872782 V\n0.496181 0.496181 0.748324 V\n0.311262 0.311262 0.127218 V\n0.998218 0.998218 0.115776 Cl\n0.314720 0.314720 0.380189 Cl\n0.117184 0.117184 0.498704 Cl\n0.001782 0.001782 0.884224 Cl\n0.882816 0.882816 0.501296 Cl\n0.310715 0.310715 0.620390 Cl\n0.689285 0.689285 0.379610 Cl\n0.685280 0.685280 0.619811 Cl\n0.735762 0.269582 0.322788 O\n0.269582 0.735762 0.322788 O\n0.412868 0.412868 0.178793 O\n0.588408 0.588408 0.181900 O\n0.264238 0.730418 0.677212 O\n0.505769 0.977344 0.834324 O\n0.022656 0.494231 0.165676 O\n0.587132 0.587132 0.821207 O\n0.411592 0.411592 0.818100 O\n0.494231 0.022656 0.165676 O\n0.669464 0.669464 0.987502 O\n0.730418 0.264238 0.677212 O\n0.330536 0.330536 0.012498 O\n0.977344 0.505769 0.834324 O\n",
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{
"id": "mp-28964",
"created_at": "2022-09-04T14:42:15.835796Z",
"structure_string": "Ta16 Fe4 Te16\n1.0\n4.860323 0.000000 0.000000\n0.000000 10.949308 0.000000\n0.000000 0.000000 19.263697\nTa Fe Te\n16 4 16\ndirect\n0.500000 0.595835 0.605660 Ta\n0.500000 0.404165 0.394340 Ta\n0.500000 0.095835 0.894340 Ta\n0.500000 0.904165 0.105660 Ta\n0.000000 0.299924 0.463703 Ta\n0.000000 0.700076 0.536297 Ta\n0.000000 0.799924 0.036297 Ta\n0.000000 0.200076 0.963703 Ta\n0.500000 0.313140 0.554518 Ta\n0.500000 0.686860 0.445482 Ta\n0.500000 0.813140 0.945482 Ta\n0.500000 0.186860 0.054518 Ta\n0.000000 0.435804 0.613176 Ta\n0.000000 0.564196 0.386824 Ta\n0.000000 0.935804 0.886824 Ta\n0.000000 0.064196 0.113176 Ta\n0.249966 0.500000 0.500000 Fe\n0.750034 0.000000 0.000000 Fe\n0.750034 0.500000 0.500000 Fe\n0.249966 0.000000 0.000000 Fe\n0.000000 0.665729 0.683274 Te\n0.000000 0.334271 0.316726 Te\n0.000000 0.165729 0.816726 Te\n0.000000 0.834271 0.183274 Te\n0.500000 0.389218 0.696364 Te\n0.500000 0.610782 0.303636 Te\n0.500000 0.889218 0.803636 Te\n0.500000 0.110782 0.196364 Te\n0.500000 0.153792 0.436796 Te\n0.500000 0.846208 0.563204 Te\n0.500000 0.653792 0.063204 Te\n0.500000 0.346208 0.936796 Te\n0.000000 0.323593 0.094540 Te\n0.000000 0.676407 0.905460 Te\n0.000000 0.823593 0.405460 Te\n0.000000 0.176407 0.594540 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Te"
],
"chemical_system": "Fe-Ta-Te",
"density": 8.358332638174279,
"density_atomic": 0.03511648655887985,
"volume": 1025.1595056253354,
"volume_molar": 17.149041234243835,
"formula_full": "Ta16 Fe4 Te16",
"formula_reduced": "Ta4FeTe4",
"formula_anonymous": "AB4C4",
"energy": -294.59070702,
"energy_per_atom": -8.183075195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.83870702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0122999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.315000Z",
"spacegroup": 55
},
{
"id": "mp-754503",
"created_at": "2022-09-04T14:42:55.166343Z",
"structure_string": "Zr2 Br2 O2\n1.0\n9.703327 -1.877467 0.000000\n9.703327 1.877467 0.000000\n9.340061 0.000000 3.231514\nZr Br O\n2 2 2\ndirect\n0.123598 0.123598 0.123598 Zr\n0.876403 0.876403 0.876403 Zr\n0.390870 0.390870 0.390870 Br\n0.609130 0.609130 0.609130 Br\n0.199464 0.199464 0.199464 O\n0.800536 0.800536 0.800536 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Br",
"O"
],
"chemical_system": "Br-O-Zr",
"density": 5.278219655935572,
"density_atomic": 0.05095915682240133,
"volume": 117.7413515869328,
"volume_molar": 11.817583208819311,
"formula_full": "Zr2 Br2 O2",
"formula_reduced": "ZrBrO",
"formula_anonymous": "ABC",
"energy": -45.9426116,
"energy_per_atom": -7.657101933333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.5006116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.002000Z",
"spacegroup": 166
}
]
}