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{
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{
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"structure_string": "Li9 Cu9 C9 O27\n1.0\n3.210871 0.000000 0.000000\n-0.000832 14.158437 0.000000\n-1.257331 -7.078750 12.291413\nLi Cu C O\n9 9 9 27\ndirect\n0.998733 0.228338 0.122895 Li\n0.997131 0.523732 0.422846 Li\n0.977587 0.894029 0.769862 Li\n0.008705 0.577607 0.103242 Li\n0.005089 0.898837 0.476595 Li\n0.995254 0.184271 0.755438 Li\n0.028947 0.875369 0.105008 Li\n0.927186 0.247088 0.431867 Li\n0.062331 0.569956 0.817741 Li\n0.493246 0.454830 0.197836 Cu\n0.506148 0.740869 0.544963 Cu\n0.499938 0.120048 0.905127 Cu\n0.488102 0.803119 0.255301 Cu\n0.539496 0.118223 0.546263 Cu\n0.511050 0.091989 0.214766 Cu\n0.550484 0.423674 0.875853 Cu\n0.431273 0.449910 0.567919 Cu\n0.498687 0.786950 0.878814 Cu\n0.472555 0.330134 0.317733 C\n0.026016 0.999974 0.999355 C\n0.970130 0.666791 0.333169 C\n0.489453 0.986047 0.668533 C\n0.537258 0.683747 0.014619 C\n0.018773 0.008579 0.343938 C\n0.969306 0.333549 0.990315 C\n0.997664 0.334034 0.666993 C\n0.007681 0.654074 0.664665 C\n0.526171 0.249866 0.221510 O\n0.477717 0.430062 0.336155 O\n0.120738 0.337220 0.079548 O\n0.877643 0.739489 0.661892 O\n0.891712 0.579106 0.238543 O\n0.076305 0.658142 0.418691 O\n0.096264 0.087263 0.993234 O\n0.946575 0.761911 0.340803 O\n0.469145 0.968184 0.749393 O\n0.527979 0.905147 0.571031 O\n0.506589 0.664498 0.094451 O\n0.471489 0.083968 0.684941 O\n0.504640 0.782368 0.031151 O\n0.105501 0.919284 0.258463 O\n0.828663 0.241714 0.905944 O\n0.091117 0.017873 0.440514 O\n0.937519 0.237546 0.653398 O\n0.852695 0.088082 0.335863 O\n0.960199 0.422546 0.984228 O\n0.053462 0.005629 0.093643 O\n0.147114 0.414039 0.761621 O\n0.912163 0.352875 0.587217 O\n0.413567 0.311072 0.395611 O\n0.601147 0.605275 0.919468 O\n0.969388 0.558172 0.576530 O\n0.176620 0.662224 0.754803 O\n0.923367 0.907493 0.911278 O\n",
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{
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{
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"structure_string": "Cs4 U2 Nb12 Cl30 O6\n1.0\n4.641292 -8.038954 0.000000\n4.641292 8.038954 0.000000\n0.000000 0.000000 17.696606\nCs U Nb Cl O\n4 2 12 30 6\ndirect\n0.333333 0.666667 0.953546 Cs\n0.666667 0.333333 0.453546 Cs\n0.666667 0.333333 0.046454 Cs\n0.333333 0.666667 0.546454 Cs\n0.333333 0.666667 0.250000 U\n0.666667 0.333333 0.750000 U\n0.180659 0.196975 0.316073 Nb\n0.016316 0.819341 0.316073 Nb\n0.803025 0.983684 0.316073 Nb\n0.983684 0.803025 0.816073 Nb\n0.819341 0.016316 0.816073 Nb\n0.196975 0.180659 0.816073 Nb\n0.819341 0.803025 0.683927 Nb\n0.983684 0.180659 0.683927 Nb\n0.196975 0.016316 0.683927 Nb\n0.016316 0.196975 0.183927 Nb\n0.180659 0.983684 0.183927 Nb\n0.803025 0.819341 0.183927 Nb\n0.397251 0.477399 0.380818 Cl\n0.080148 0.602749 0.380818 Cl\n0.522601 0.919852 0.380818 Cl\n0.919852 0.522601 0.880818 Cl\n0.602749 0.080148 0.880818 Cl\n0.477399 0.397251 0.880818 Cl\n0.602749 0.522601 0.619182 Cl\n0.919852 0.397251 0.619182 Cl\n0.477399 0.080148 0.619182 Cl\n0.080148 0.477399 0.119182 Cl\n0.397251 0.919852 0.119182 Cl\n0.522601 0.602749 0.119182 Cl\n0.576835 0.788418 0.750000 Cl\n0.211582 0.423165 0.750000 Cl\n0.211582 0.788418 0.750000 Cl\n0.788418 0.211582 0.250000 Cl\n0.423165 0.211582 0.250000 Cl\n0.788418 0.576835 0.250000 Cl\n0.782128 0.800589 0.910934 Cl\n0.018461 0.217872 0.910934 Cl\n0.199411 0.981539 0.910934 Cl\n0.981539 0.199411 0.410934 Cl\n0.217872 0.018461 0.410934 Cl\n0.800589 0.782128 0.410934 Cl\n0.217872 0.199411 0.089066 Cl\n0.981539 0.782128 0.089066 Cl\n0.800589 0.018461 0.089066 Cl\n0.018461 0.800589 0.589066 Cl\n0.782128 0.981539 0.589066 Cl\n0.199411 0.217872 0.589066 Cl\n0.811258 0.188742 0.750000 O\n0.377484 0.188742 0.750000 O\n0.811258 0.622516 0.750000 O\n0.622516 0.811258 0.250000 O\n0.188742 0.377484 0.250000 O\n0.188742 0.811258 0.250000 O\n",
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"id": "mp-1207554",
"created_at": "2022-09-04T14:42:29.138210Z",
"structure_string": "Zn2 As4 C8 N4 F36\n1.0\n6.883836 0.000000 0.000000\n0.000000 11.013548 0.000000\n0.000000 3.015712 11.013478\nZn As C N F\n2 4 8 4 36\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.751169 0.700121 0.182234 As\n0.248831 0.299879 0.817766 As\n0.251169 0.799879 0.817766 As\n0.748831 0.200121 0.182234 As\n0.206444 0.926905 0.254949 C\n0.793556 0.073095 0.745051 C\n0.706444 0.573095 0.745051 C\n0.293556 0.426905 0.254949 C\n0.767247 0.621827 0.614871 C\n0.232753 0.378173 0.385129 C\n0.267247 0.878173 0.385129 C\n0.732753 0.121827 0.614871 C\n0.147464 0.959469 0.157198 N\n0.852536 0.040531 0.842802 N\n0.647464 0.540531 0.842802 N\n0.352536 0.459469 0.157198 N\n0.700251 0.556964 0.287757 F\n0.299749 0.443036 0.712243 F\n0.200251 0.943036 0.712243 F\n0.799749 0.056964 0.287757 F\n0.508713 0.749679 0.182186 F\n0.491287 0.250321 0.817814 F\n0.008713 0.750321 0.817814 F\n0.991287 0.249679 0.182186 F\n0.799861 0.846648 0.065519 F\n0.200139 0.153352 0.934481 F\n0.299861 0.653352 0.934481 F\n0.700139 0.346648 0.065519 F\n0.687455 0.630276 0.058404 F\n0.312545 0.369724 0.941596 F\n0.187455 0.869724 0.941596 F\n0.812545 0.130276 0.058404 F\n0.447019 0.917872 0.401414 F\n0.552981 0.082128 0.598586 F\n0.947019 0.582128 0.598586 F\n0.052981 0.417872 0.401414 F\n0.814747 0.773735 0.295442 F\n0.185253 0.226265 0.704558 F\n0.314747 0.726265 0.704558 F\n0.685253 0.273735 0.295442 F\n0.992924 0.656527 0.166837 F\n0.007076 0.343473 0.833163 F\n0.492924 0.843473 0.833163 F\n0.507076 0.156527 0.166837 F\n0.763265 0.748580 0.584847 F\n0.236735 0.251420 0.415153 F\n0.263265 0.751420 0.415153 F\n0.736735 0.248580 0.584847 F\n0.640277 0.579310 0.545303 F\n0.359723 0.420690 0.454697 F\n0.140277 0.920690 0.454697 F\n0.859723 0.079310 0.545303 F\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Zn",
"As",
"C",
"N",
"F"
],
"chemical_system": "As-C-F-N-Zn",
"density": 2.5187924227394474,
"density_atomic": 0.06467128749998365,
"volume": 834.991881057164,
"volume_molar": 9.311923409598926,
"formula_full": "Zn2 As4 C8 N4 F36",
"formula_reduced": "ZnAs2C4(NF9)2",
"formula_anonymous": "AB2C2D4E18",
"energy": -299.615002,
"energy_per_atom": -5.548425962962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.539002,
"band_gap": 5.1228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.549000Z",
"spacegroup": 14
}
]
}