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{
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{
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{
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{
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"structure_string": "Fe8 O6 F10\n1.0\n4.822539 0.000000 0.000000\n0.022276 6.200481 0.000000\n0.412796 0.057370 9.625105\nFe O F\n8 6 10\ndirect\n0.015919 0.006015 0.982596 Fe\n0.950789 0.488251 0.011618 Fe\n0.028892 0.001746 0.486867 Fe\n0.989838 0.498552 0.506153 Fe\n0.480106 0.261483 0.257533 Fe\n0.477434 0.740704 0.254882 Fe\n0.536826 0.251785 0.763971 Fe\n0.505351 0.750241 0.746865 Fe\n0.808024 0.260630 0.903935 O\n0.680855 0.502059 0.160126 O\n0.691952 0.502657 0.652669 O\n0.324600 0.000356 0.335270 O\n0.283753 0.501203 0.356451 O\n0.336741 0.996269 0.832215 O\n0.796878 0.258395 0.402632 F\n0.797805 0.742695 0.404422 F\n0.800119 0.734787 0.897623 F\n0.702929 0.994909 0.150431 F\n0.713609 0.999538 0.644162 F\n0.297069 0.504555 0.852887 F\n0.196514 0.741166 0.602413 F\n0.186552 0.736670 0.092244 F\n0.196671 0.260771 0.602307 F\n0.200772 0.264565 0.099731 F\n",
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{
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"structure_string": "Ba6 Y1 Cu3 O11\n1.0\n0.000000 -4.141413 0.000000\n8.202916 0.000000 -0.000287\n-2.051057 -2.070706 10.788598\nBa Y Cu O\n6 1 3 11\ndirect\n0.500700 0.251990 0.998600 Ba\n0.500546 0.747473 0.998907 Ba\n0.312443 0.342149 0.375115 Ba\n0.312499 0.845727 0.375003 Ba\n0.684085 0.656381 0.631829 Ba\n0.680797 0.161242 0.638405 Ba\n0.904335 0.048079 0.191329 Y\n0.098296 0.949817 0.803408 Cu\n0.095691 0.453314 0.808618 Cu\n0.901357 0.549405 0.197285 Cu\n0.185063 0.410320 0.629873 O\n0.186385 0.904313 0.627229 O\n0.807213 0.596163 0.385573 O\n0.798670 0.100823 0.402661 O\n0.007373 0.497116 0.985253 O\n0.012804 0.992404 0.974393 O\n0.095776 0.199059 0.808448 O\n0.097305 0.704356 0.805390 O\n0.904711 0.771717 0.190579 O\n0.904703 0.323661 0.190595 O\n0.409247 0.044491 0.181506 O\n",
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{
"id": "mp-1207563",
"created_at": "2022-09-04T14:48:30.848844Z",
"structure_string": "Yb4 Mo4 O20\n1.0\n12.784248 0.000000 0.000000\n0.000000 5.382963 0.000000\n0.000000 3.315678 6.308496\nYb Mo O\n4 4 20\ndirect\n0.558483 0.659562 0.229335 Yb\n0.441517 0.340438 0.770665 Yb\n0.058483 0.340438 0.270665 Yb\n0.941517 0.659562 0.729335 Yb\n0.859161 0.911137 0.137930 Mo\n0.140839 0.088863 0.862070 Mo\n0.359161 0.088863 0.362070 Mo\n0.640839 0.911137 0.637930 Mo\n0.926274 0.523087 0.447747 O\n0.073726 0.476913 0.552253 O\n0.426274 0.476913 0.052253 O\n0.573726 0.523087 0.947747 O\n0.428012 0.017997 0.156439 O\n0.571988 0.982003 0.843561 O\n0.928012 0.982003 0.343561 O\n0.071988 0.017997 0.656439 O\n0.933262 0.699698 0.042769 O\n0.066738 0.300302 0.957231 O\n0.433262 0.300302 0.457231 O\n0.566738 0.699698 0.542769 O\n0.730003 0.792471 0.209131 O\n0.269997 0.207529 0.790869 O\n0.230003 0.207529 0.290869 O\n0.769997 0.792471 0.709131 O\n0.152677 0.755717 0.083397 O\n0.847323 0.244283 0.916603 O\n0.652677 0.244283 0.416603 O\n0.347323 0.755717 0.583397 O\n",
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{
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{
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{
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"id": "mp-1032002",
"created_at": "2022-09-04T14:48:16.229086Z",
"structure_string": "Mg6 Zn1 Si1 O8\n1.0\n8.622558 -0.000000 0.000000\n-0.000000 4.331740 0.000000\n0.000000 0.000000 4.331740\nMg Zn Si O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246920 -0.000000 0.500000 Mg\n0.753080 0.000000 0.500000 Mg\n0.246920 0.500000 0.000000 Mg\n0.753080 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.500000 0.000000 -0.000000 Si\n0.242863 0.000000 -0.000000 O\n0.757137 -0.000000 0.000000 O\n0.250643 0.500000 0.500000 O\n0.749357 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Zn",
"density": 3.769922576274925,
"density_atomic": 0.0988915298209167,
"volume": 161.7934319448238,
"volume_molar": 6.0896426325950594,
"formula_full": "Mg6 Zn1 Si1 O8",
"formula_reduced": "Mg6ZnSiO8",
"formula_anonymous": "ABC6D8",
"energy": -96.8335951,
"energy_per_atom": -6.05209969375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.3375951,
"band_gap": 5.251099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.490000Z",
"spacegroup": 123
}
]
}