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{
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{
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{
"id": "mp-1194272",
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"structure_string": "Zr6 F24\n1.0\n5.058202 5.998651 0.000000\n-5.058202 5.998651 0.000000\n0.000000 4.600973 6.346164\nZr F\n6 24\ndirect\n0.213877 0.786123 0.750000 Zr\n0.786123 0.213877 0.250000 Zr\n0.223103 0.365594 0.333182 Zr\n0.365594 0.223103 0.833182 Zr\n0.776897 0.634406 0.666818 Zr\n0.634406 0.776897 0.166818 Zr\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.603674 0.396326 0.750000 F\n0.396326 0.603674 0.250000 F\n0.402964 0.815873 0.423541 F\n0.815873 0.402964 0.923541 F\n0.597036 0.184127 0.576459 F\n0.184127 0.597036 0.076459 F\n0.172210 0.062089 0.544530 F\n0.062089 0.172210 0.044530 F\n0.827790 0.937911 0.455470 F\n0.937911 0.827790 0.955470 F\n0.741276 0.683465 0.394015 F\n0.683465 0.741276 0.894015 F\n0.258724 0.316535 0.605985 F\n0.316535 0.258724 0.105985 F\n0.502779 0.258830 0.282407 F\n0.258830 0.502779 0.782407 F\n0.497221 0.741170 0.717593 F\n0.741170 0.497221 0.217593 F\n0.725340 0.030562 0.147871 F\n0.030562 0.725340 0.647871 F\n0.274660 0.969438 0.852129 F\n0.969438 0.274660 0.352129 F\n",
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{
"id": "mp-1192960",
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"formula_full": "Zr6 Fe16 Si7",
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{
"id": "mp-1205897",
"created_at": "2022-09-04T14:44:14.244440Z",
"structure_string": "Zr6 Fe1 Bi2\n1.0\n0.000000 0.000000 -3.654848\n-3.990382 -6.911545 0.000000\n-3.990382 6.911545 0.000000\nZr Fe Bi\n6 1 2\ndirect\n0.500000 0.764496 0.764496 Zr\n0.500000 0.000000 0.235504 Zr\n0.500000 0.235504 0.000000 Zr\n0.000000 0.390663 0.390663 Zr\n0.000000 0.000000 0.609337 Zr\n0.000000 0.609337 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.666667 0.333333 Bi\n0.500000 0.333333 0.666667 Bi\n",
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{
"id": "mp-1192112",
"created_at": "2022-09-04T14:45:09.358811Z",
"structure_string": "Zr6 Fe1 Cl15\n1.0\n-5.185935 5.185935 5.185935\n5.185935 -5.185935 5.185935\n5.185935 5.185935 -5.185935\nZr Fe Cl\n6 1 15\ndirect\n0.760777 0.760777 0.000000 Zr\n0.239223 0.000000 0.239223 Zr\n0.000000 0.239223 0.239223 Zr\n0.239223 0.239223 0.000000 Zr\n0.760777 0.000000 0.760777 Zr\n0.000000 0.760777 0.760777 Zr\n0.000000 0.000000 0.000000 Fe\n0.247242 0.247242 0.494485 Cl\n0.752758 0.000000 0.247242 Cl\n0.000000 0.752758 0.247242 Cl\n0.752758 0.247242 0.000000 Cl\n0.247242 0.494485 0.247242 Cl\n0.000000 0.247242 0.752758 Cl\n0.247242 0.752758 0.000000 Cl\n0.247242 0.000000 0.752758 Cl\n0.494485 0.247242 0.247242 Cl\n0.752758 0.752758 0.505515 Cl\n0.752758 0.505515 0.752758 Cl\n0.505515 0.752758 0.752758 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
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{
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{
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.92726156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.1485395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.790000Z",
"spacegroup": 225
},
{
"id": "mp-1215351",
"created_at": "2022-09-04T14:41:13.192850Z",
"structure_string": "Zr6 Fe2 O1\n1.0\n1.652994 5.746145 0.000000\n-1.652994 5.746145 0.000000\n0.000000 0.057733 9.189170\nZr Fe O\n6 2 1\ndirect\n0.633565 0.633565 0.043884 Zr\n0.366435 0.366435 0.956116 Zr\n0.633634 0.633634 0.457684 Zr\n0.366366 0.366366 0.542316 Zr\n0.046608 0.046608 0.747515 Zr\n0.953392 0.953392 0.252485 Zr\n0.744424 0.744424 0.749322 Fe\n0.255576 0.255576 0.250678 Fe\n0.000000 0.000000 0.500000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zr",
"density": 6.4212594736425395,
"density_atomic": 0.05155708677246204,
"volume": 174.56378091570392,
"volume_molar": 11.680529558579677,
"formula_full": "Zr6 Fe2 O1",
"formula_reduced": "Zr6Fe2O",
"formula_anonymous": "AB2C6",
"energy": -75.80699329,
"energy_per_atom": -8.422999254444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.60799329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6636037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.649000Z",
"spacegroup": 12
}
]
}