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{
"id": "mp-1180959",
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{
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"structure_string": "Sr12 Al4 Sb12\n1.0\n3.482557 -10.316190 0.000000\n3.482557 10.316190 0.000000\n0.000000 0.000000 13.638814\nSr Al Sb\n12 4 12\ndirect\n0.810136 0.810136 0.354100 Sr\n0.310136 0.310136 0.145900 Sr\n0.689864 0.689864 0.854100 Sr\n0.189864 0.189864 0.645900 Sr\n0.478643 0.126744 0.870887 Sr\n0.626744 0.978643 0.629113 Sr\n0.021357 0.373256 0.370887 Sr\n0.873256 0.521357 0.129113 Sr\n0.521357 0.873256 0.129113 Sr\n0.373256 0.021357 0.370887 Sr\n0.978643 0.626744 0.629113 Sr\n0.126744 0.478643 0.870887 Sr\n0.086287 0.913713 0.000000 Al\n0.413713 0.586287 0.500000 Al\n0.913713 0.086287 0.000000 Al\n0.586287 0.413713 0.500000 Al\n0.287938 0.287938 0.392413 Sb\n0.787938 0.787938 0.107587 Sb\n0.212062 0.212062 0.892413 Sb\n0.712062 0.712062 0.607587 Sb\n0.948620 0.627488 0.877230 Sb\n0.127488 0.448620 0.622770 Sb\n0.551380 0.872512 0.377230 Sb\n0.372512 0.051380 0.122770 Sb\n0.051380 0.372512 0.122770 Sb\n0.872512 0.551380 0.377230 Sb\n0.448620 0.127488 0.622770 Sb\n0.627488 0.948620 0.877230 Sb\n",
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{
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"structure_string": "Li4 Fe7 O2 F14\n1.0\n-4.344565 4.359713 -0.093977\n4.432820 -0.007236 4.433540\n4.410735 8.880651 -4.426880\nLi Fe O F\n4 7 2 14\ndirect\n0.846318 0.196080 0.444840 Li\n0.135063 0.316543 0.057042 Li\n0.853947 0.673725 0.947596 Li\n0.144122 0.812759 0.558088 Li\n0.521266 0.006167 0.990730 Fe\n0.522697 0.271844 0.252094 Fe\n0.513958 0.742311 0.242601 Fe\n0.489194 0.483747 0.502978 Fe\n0.492073 0.248130 0.749617 Fe\n0.978270 0.729516 0.252324 Fe\n0.505145 0.752887 0.748414 Fe\n0.728640 0.396699 0.376024 O\n0.741166 0.629611 0.137736 O\n0.743826 0.124519 0.120875 F\n0.713917 0.100561 0.637321 F\n0.269950 0.104281 0.129269 F\n0.745519 0.620959 0.629962 F\n0.272489 0.124323 0.629182 F\n0.258276 0.641232 0.122176 F\n0.240869 0.377574 0.378729 F\n0.743269 0.875888 0.375667 F\n0.705507 0.356801 0.875885 F\n0.722961 0.865224 0.881346 F\n0.293034 0.635911 0.613042 F\n0.284112 0.406845 0.867603 F\n0.273711 0.875156 0.353602 F\n0.260700 0.880704 0.875257 F\n",
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{
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"structure_string": "Mg6 Ni1 Sn1 O8\n1.0\n8.799758 0.000000 0.000000\n0.000000 4.417224 0.000000\n0.000000 0.000000 4.417224\nMg Ni Sn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.235000 0.000000 0.500000 Mg\n0.765000 0.000000 0.500000 Mg\n0.235000 0.500000 0.000000 Mg\n0.765000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Sn\n0.231980 0.000000 0.000000 O\n0.768020 0.000000 0.000000 O\n0.248662 0.500000 0.500000 O\n0.751338 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",
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{
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{
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{
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"id": "mp-568846",
"created_at": "2022-09-04T14:44:49.764546Z",
"structure_string": "Ta8 Br40\n1.0\n6.719891 0.000000 0.000000\n0.000000 14.076645 0.000000\n0.000000 0.000000 19.581963\nTa Br\n8 40\ndirect\n0.992520 0.125028 0.142012 Ta\n0.992520 0.125028 0.357988 Ta\n0.507480 0.625028 0.142012 Ta\n0.492520 0.374972 0.857988 Ta\n0.492520 0.374972 0.642012 Ta\n0.507480 0.625028 0.357988 Ta\n0.007480 0.874972 0.642012 Ta\n0.007480 0.874972 0.857988 Ta\n0.221677 0.731465 0.847416 Br\n0.222525 0.203526 0.436103 Br\n0.739111 0.546518 0.435457 Br\n0.702293 0.303905 0.750000 Br\n0.792369 0.018295 0.847758 Br\n0.721677 0.768535 0.347416 Br\n0.215833 0.946533 0.750000 Br\n0.202293 0.196095 0.250000 Br\n0.278323 0.231465 0.847416 Br\n0.222525 0.203526 0.063897 Br\n0.207631 0.981705 0.152242 Br\n0.239111 0.953482 0.564543 Br\n0.722525 0.296474 0.936103 Br\n0.260889 0.453482 0.564543 Br\n0.277475 0.703526 0.063897 Br\n0.722525 0.296474 0.563897 Br\n0.707631 0.518295 0.847758 Br\n0.777475 0.796474 0.936103 Br\n0.707631 0.518295 0.652242 Br\n0.739111 0.546518 0.064543 Br\n0.297707 0.696095 0.250000 Br\n0.777475 0.796474 0.563897 Br\n0.760889 0.046518 0.435457 Br\n0.797707 0.803905 0.750000 Br\n0.260889 0.453482 0.935457 Br\n0.721677 0.768535 0.152584 Br\n0.760889 0.046518 0.064543 Br\n0.292369 0.481705 0.152242 Br\n0.778323 0.268535 0.347416 Br\n0.239111 0.953482 0.935457 Br\n0.284167 0.446533 0.750000 Br\n0.715833 0.553467 0.250000 Br\n0.278323 0.231465 0.652584 Br\n0.207631 0.981705 0.347758 Br\n0.792369 0.018295 0.652242 Br\n0.292369 0.481705 0.347758 Br\n0.784167 0.053467 0.250000 Br\n0.778323 0.268535 0.152584 Br\n0.277475 0.703526 0.436103 Br\n0.221677 0.731465 0.652584 Br\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 4.162935338037317,
"density_atomic": 0.025913353816341213,
"volume": 1852.3268095745573,
"volume_molar": 23.23952662662438,
"formula_full": "Ta8 Br40",
"formula_reduced": "TaBr5",
"formula_anonymous": "AB5",
"energy": -226.95431794,
"energy_per_atom": -4.728214957083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.59431794,
"band_gap": 1.9727,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0327721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.611000Z",
"spacegroup": 62
}
]
}