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{
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{
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{
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{
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{
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"structure_string": "Ta4 Fe4 O16\n1.0\n0.000038 -0.000038 -6.155590\n-4.799205 4.799206 -3.077736\n4.666250 4.666251 0.000000\nTa Fe O\n4 4 16\ndirect\n0.749992 0.500015 0.500000 Ta\n0.500008 0.999984 0.000000 Ta\n0.249992 0.500015 0.500000 Ta\n0.000008 0.999984 0.000000 Ta\n0.249988 0.000027 0.500004 Fe\n0.000013 0.499974 0.999999 Fe\n0.500015 0.499974 0.999999 Fe\n0.749984 0.000025 0.500000 Fe\n0.345791 0.808416 0.000000 O\n0.095798 0.308402 0.500000 O\n0.845791 0.808418 0.000000 O\n0.595798 0.308401 0.500000 O\n0.654201 0.191599 0.000000 O\n0.404210 0.691582 0.500000 O\n0.154202 0.191598 0.000000 O\n0.904209 0.691584 0.500000 O\n0.750000 0.499999 0.800652 O\n0.500000 0.000001 0.300652 O\n0.250002 0.499998 0.800652 O\n0.999998 0.000002 0.300652 O\n0.750000 0.499999 0.199348 O\n0.500000 0.000001 0.699348 O\n0.250002 0.499999 0.199348 O\n0.999998 0.000001 0.699348 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ta",
"density": 7.2466014903520035,
"density_atomic": 0.08705073555839922,
"volume": 275.7012889787618,
"volume_molar": 6.917966541431417,
"formula_full": "Ta4 Fe4 O16",
"formula_reduced": "TaFeO4",
"formula_anonymous": "ABC4",
"energy": -223.83530643,
"energy_per_atom": -9.32647110125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.81930643,
"band_gap": 1.6022000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.163000Z",
"spacegroup": 65
},
{
"id": "mp-861559",
"created_at": "2022-09-04T14:43:57.569993Z",
"structure_string": "Ta6 Fe6 O24\n1.0\n-3.349142 3.349142 9.228838\n3.349142 -3.349142 9.228838\n3.349142 3.349142 -9.228838\nTa Fe O\n6 6 24\ndirect\n0.089604 0.589604 0.500000 Ta\n0.168088 0.168088 0.000000 Ta\n0.827356 0.827356 0.000000 Ta\n0.339604 0.339604 0.000000 Ta\n0.577356 0.077356 0.500000 Ta\n0.918088 0.418088 0.500000 Ta\n0.997539 0.997539 0.000000 Fe\n0.253912 0.753912 0.500000 Fe\n0.414195 0.914195 0.500000 Fe\n0.503912 0.503912 0.000000 Fe\n0.664195 0.664195 0.000000 Fe\n0.747539 0.247539 0.500000 Fe\n0.085287 0.283084 0.197797 O\n0.302643 0.001643 0.301000 O\n0.132713 0.833434 0.299279 O\n0.534155 0.833434 0.700721 O\n0.361031 0.664873 0.696157 O\n0.033084 0.335287 0.697797 O\n0.700643 0.001643 0.699000 O\n0.191662 0.499825 0.691837 O\n0.249825 0.057988 0.808163 O\n0.751643 0.552643 0.801000 O\n0.583434 0.382713 0.799279 O\n0.414873 0.218716 0.803843 O\n0.085287 0.887490 0.802203 O\n0.414873 0.611031 0.196157 O\n0.583434 0.784155 0.200721 O\n0.914590 0.114261 0.199671 O\n0.751643 0.950643 0.199000 O\n0.249825 0.441662 0.191837 O\n0.807988 0.499825 0.308163 O\n0.968716 0.664873 0.303843 O\n0.464919 0.164590 0.300329 O\n0.637490 0.335287 0.302203 O\n0.864261 0.164590 0.699671 O\n0.914590 0.714919 0.800329 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ta",
"density": 7.237528677861396,
"density_atomic": 0.08694174722753235,
"volume": 414.070353403246,
"volume_molar": 6.926638757603589,
"formula_full": "Ta6 Fe6 O24",
"formula_reduced": "TaFeO4",
"formula_anonymous": "ABC4",
"energy": -335.82950335,
"energy_per_atom": -9.328597315277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.80550335,
"band_gap": 1.8690999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0022251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.270000Z",
"spacegroup": 109
}
]
}