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{
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{
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"formula_full": "Li8 Fe5 O10",
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{
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"structure_string": "Ho1 B1 Rh3\n1.0\n4.201179 0.000000 0.000000\n0.000000 4.201179 0.000000\n0.000000 0.000000 4.201179\nHo B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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{
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"structure_string": "Hf8 Fe8 Ge14\n1.0\n0.000000 0.000000 5.145931\n-6.680283 6.680283 2.572966\n-6.680283 -6.680283 2.572966\nHf Fe Ge\n8 8 14\ndirect\n0.139635 0.000000 0.720730 Hf\n0.860365 0.000000 0.279270 Hf\n0.860365 0.279270 0.000000 Hf\n0.139635 0.720730 0.000000 Hf\n0.500000 0.194921 0.805079 Hf\n0.500000 0.805079 0.194921 Hf\n0.305079 0.194921 0.194921 Hf\n0.694921 0.805079 0.805079 Hf\n0.398795 0.500000 0.202410 Fe\n0.101205 0.500000 0.797590 Fe\n0.101205 0.797590 0.500000 Fe\n0.398795 0.202410 0.500000 Fe\n0.601205 0.797590 0.500000 Fe\n0.898795 0.202410 0.500000 Fe\n0.898795 0.500000 0.202410 Fe\n0.601205 0.500000 0.797590 Fe\n0.293795 0.000000 0.412410 Ge\n0.706205 0.000000 0.587590 Ge\n0.706205 0.587590 0.000000 Ge\n0.293795 0.412410 0.000000 Ge\n0.000000 0.290316 0.709684 Ge\n0.000000 0.709684 0.290316 Ge\n0.709684 0.290316 0.290316 Ge\n0.290316 0.709684 0.709684 Ge\n0.500000 0.406274 0.593726 Ge\n0.500000 0.593726 0.406274 Ge\n0.093726 0.406274 0.406274 Ge\n0.906274 0.593726 0.593726 Ge\n0.751250 0.000000 0.000000 Ge\n0.248750 0.000000 0.000000 Ge\n",
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{
"id": "mp-568744",
"created_at": "2022-09-04T14:40:54.955753Z",
"structure_string": "Ba4 Cd6 Bi8\n1.0\n3.556061 -8.884857 0.000000\n3.556061 8.884857 0.000000\n0.000000 0.000000 9.432502\nBa Cd Bi\n4 6 8\ndirect\n0.883603 0.116397 0.577482 Ba\n0.383603 0.616397 0.922518 Ba\n0.616397 0.383603 0.077482 Ba\n0.116397 0.883603 0.422518 Ba\n0.471597 0.028403 0.750000 Cd\n0.528403 0.971597 0.250000 Cd\n0.028403 0.471597 0.250000 Cd\n0.971597 0.528403 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.814680 0.185320 0.948722 Bi\n0.685320 0.314680 0.448722 Bi\n0.185320 0.814680 0.051278 Bi\n0.697420 0.802580 0.250000 Bi\n0.802580 0.697420 0.750000 Bi\n0.197420 0.302580 0.250000 Bi\n0.302580 0.197420 0.750000 Bi\n0.314680 0.685320 0.551278 Bi\n",
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"volume": 596.0415646594195,
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"formula_full": "Ba4 Cd6 Bi8",
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{
"id": "mp-776955",
"created_at": "2022-09-04T14:40:54.956666Z",
"structure_string": "Na8 Ni4 O12\n1.0\n4.504722 2.601188 0.000000\n-4.504722 2.601188 0.000000\n0.000000 1.804721 10.607418\nNa Ni O\n8 4 12\ndirect\n0.842257 0.684330 0.999355 Na\n0.684330 0.842257 0.499355 Na\n0.000000 0.500000 0.500000 Na\n0.915566 0.084434 0.750000 Na\n0.084434 0.915566 0.250000 Na\n0.315670 0.157743 0.500645 Na\n0.500000 0.000000 0.000000 Na\n0.157743 0.315670 0.000645 Na\n0.582594 0.417406 0.750000 Ni\n0.249642 0.750358 0.750000 Ni\n0.417406 0.582594 0.250000 Ni\n0.750358 0.249642 0.250000 Ni\n0.949349 0.740708 0.651658 O\n0.882286 0.428557 0.848218 O\n0.740708 0.949349 0.151658 O\n0.503561 0.671705 0.848048 O\n0.428557 0.882286 0.348218 O\n0.671705 0.503561 0.348048 O\n0.328295 0.496439 0.651952 O\n0.571443 0.117714 0.651782 O\n0.496439 0.328295 0.151952 O\n0.259292 0.050651 0.848342 O\n0.117714 0.571443 0.151782 O\n0.050651 0.259292 0.348342 O\n",
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{
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"structure_string": "Eu1 Dy1 Ti4 O12\n1.0\n0.000000 3.831463 3.854690\n0.000000 -3.831463 3.854690\n7.708626 0.000000 0.000000\nEu Dy Ti O\n1 1 4 12\ndirect\n0.981359 0.981359 0.500000 Eu\n0.526670 0.526670 -0.000000 Dy\n0.491250 0.010116 0.750369 Ti\n0.491250 0.010116 0.249631 Ti\n0.010116 0.491250 0.249631 Ti\n0.010116 0.491250 0.750369 Ti\n0.784138 0.214212 0.741707 O\n0.214212 0.784138 0.741707 O\n0.214212 0.784138 0.258293 O\n0.784138 0.214212 0.258293 O\n0.726087 0.726087 0.728448 O\n0.299508 0.299508 0.803027 O\n0.299508 0.299508 0.196973 O\n0.726087 0.726087 0.271552 O\n0.513031 0.938993 -0.000000 O\n0.458964 0.028661 0.500000 O\n0.938993 0.513031 -0.000000 O\n0.028661 0.458964 0.500000 O\n",
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -17.36323261,
"band_gap": 0.0369,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.068000Z",
"spacegroup": 194
},
{
"id": "mp-996",
"created_at": "2022-09-04T14:40:55.091167Z",
"structure_string": "Os2 O4\n1.0\n4.516491 0.000000 0.000000\n0.000000 4.516491 0.000000\n0.000000 0.000000 3.222372\nOs O\n2 4\ndirect\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.808410 0.191590 0.500000 O\n0.191590 0.808410 0.500000 O\n0.308410 0.308410 0.000000 O\n0.691590 0.691590 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Os",
"O"
],
"chemical_system": "O-Os",
"density": 11.22797561553578,
"density_atomic": 0.09127950512710897,
"volume": 65.73217056386153,
"volume_molar": 6.597473059931712,
"formula_full": "Os2 O4",
"formula_reduced": "OsO2",
"formula_anonymous": "AB2",
"energy": -50.3069841,
"energy_per_atom": -8.38449735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.5589841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.326000Z",
"spacegroup": 136
}
]
}