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{
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{
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{
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"structure_string": "K8 Te16 O36\n1.0\n18.125412 0.000000 0.000000\n0.000000 7.744375 0.000000\n0.000000 2.387742 7.827068\nK Te O\n8 16 36\ndirect\n0.909671 0.871378 0.635483 K\n0.409671 0.128622 0.864517 K\n0.090329 0.128622 0.364517 K\n0.590329 0.871378 0.135483 K\n0.753223 0.158847 0.871204 K\n0.253223 0.841153 0.628796 K\n0.246777 0.841153 0.128796 K\n0.746777 0.158847 0.371204 K\n0.741305 0.623441 0.960025 Te\n0.241305 0.376559 0.539975 Te\n0.258695 0.376559 0.039975 Te\n0.758695 0.623441 0.460025 Te\n0.921655 0.351992 0.653492 Te\n0.421655 0.648008 0.846508 Te\n0.078345 0.648008 0.346508 Te\n0.578345 0.351992 0.153492 Te\n0.907974 0.821995 0.174797 Te\n0.407974 0.178005 0.325203 Te\n0.092026 0.178005 0.825203 Te\n0.592026 0.821995 0.674797 Te\n0.917913 0.398886 0.085563 Te\n0.417913 0.601114 0.414437 Te\n0.082087 0.601114 0.914437 Te\n0.582087 0.398886 0.585563 Te\n0.799136 0.801808 0.015161 O\n0.299136 0.198192 0.484839 O\n0.200864 0.198192 0.984839 O\n0.700864 0.801808 0.515161 O\n0.824415 0.557960 0.649869 O\n0.324415 0.442040 0.850131 O\n0.175585 0.442040 0.350131 O\n0.675585 0.557960 0.149869 O\n0.854248 0.202814 0.592420 O\n0.354248 0.797186 0.907580 O\n0.145752 0.797186 0.407580 O\n0.645752 0.202814 0.092420 O\n0.912571 0.562174 0.262042 O\n0.412571 0.437826 0.237958 O\n0.005639 0.163317 0.672638 O\n0.087429 0.437826 0.737958 O\n0.841172 0.871456 0.332050 O\n0.341172 0.128544 0.167950 O\n0.158828 0.128544 0.667950 O\n0.658828 0.871456 0.832050 O\n0.909553 0.259813 0.900919 O\n0.409553 0.740187 0.599081 O\n0.090447 0.740187 0.099081 O\n0.590447 0.259813 0.400919 O\n0.555272 0.612772 0.417074 O\n0.055272 0.387228 0.082926 O\n0.444728 0.387228 0.582926 O\n0.944728 0.612772 0.917074 O\n0.690816 0.412420 0.578084 O\n0.190816 0.587580 0.921916 O\n0.309184 0.587580 0.421916 O\n0.809184 0.412420 0.078084 O\n0.494361 0.163317 0.172638 O\n0.994361 0.836683 0.327362 O\n0.505639 0.836683 0.827362 O\n0.587429 0.562174 0.762042 O\n",
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{
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"structure_string": "Zr2 Cd4 H24 O12 F16\n1.0\n4.189610 5.808965 0.000000\n-4.189610 5.808965 0.000000\n0.000000 4.646350 11.959709\nZr Cd H O F\n2 4 24 12 16\ndirect\n0.235236 0.764764 0.250000 Zr\n0.764764 0.235236 0.750000 Zr\n0.707983 0.935812 0.211312 Cd\n0.064188 0.292017 0.288688 Cd\n0.292017 0.064188 0.788688 Cd\n0.935812 0.707983 0.711312 Cd\n0.646744 0.461078 0.357779 H\n0.538922 0.353256 0.142221 H\n0.353256 0.538922 0.642221 H\n0.461078 0.646744 0.857779 H\n0.734729 0.344999 0.466948 H\n0.655001 0.265271 0.033052 H\n0.265271 0.655001 0.533052 H\n0.344999 0.734729 0.966948 H\n0.904799 0.566660 0.103508 H\n0.433340 0.095201 0.396492 H\n0.095201 0.433340 0.896492 H\n0.566660 0.904799 0.603508 H\n0.887211 0.350423 0.110742 H\n0.649577 0.112789 0.389258 H\n0.112789 0.649577 0.889258 H\n0.350423 0.887211 0.610742 H\n0.631155 0.817636 0.047982 H\n0.182364 0.368845 0.452018 H\n0.368845 0.182364 0.952018 H\n0.817636 0.631155 0.547982 H\n0.825899 0.904514 0.980218 H\n0.095486 0.174101 0.519782 H\n0.174101 0.095486 0.019782 H\n0.904514 0.825899 0.480218 H\n0.728910 0.330130 0.393350 O\n0.669870 0.271090 0.106650 O\n0.271090 0.669870 0.606650 O\n0.330130 0.728910 0.893350 O\n0.578643 0.028143 0.374657 O\n0.971857 0.421357 0.125343 O\n0.421357 0.971857 0.625343 O\n0.028143 0.578643 0.874657 O\n0.766152 0.822864 0.052505 O\n0.177136 0.233848 0.447495 O\n0.233848 0.177136 0.947495 O\n0.822864 0.766152 0.552505 O\n0.043074 0.976258 0.142523 F\n0.023742 0.956926 0.357477 F\n0.956926 0.023742 0.857477 F\n0.976258 0.043074 0.642523 F\n0.963381 0.666678 0.285680 F\n0.333322 0.036619 0.214320 F\n0.036619 0.333322 0.714320 F\n0.666678 0.963381 0.785680 F\n0.538631 0.676800 0.273376 F\n0.323200 0.461369 0.226624 F\n0.461369 0.323200 0.726624 F\n0.676800 0.538631 0.773376 F\n0.226970 0.597178 0.419350 F\n0.402822 0.773030 0.080650 F\n0.773030 0.402822 0.580650 F\n0.597178 0.226970 0.919350 F\n",
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{
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"structure_string": "Na12 B24 Cl4 O40\n1.0\n7.489563 0.000000 0.000000\n0.000000 10.005898 0.000000\n0.000000 0.000000 12.894285\nNa B Cl O\n12 24 4 40\ndirect\n0.552700 0.709178 0.257103 Na\n0.947300 0.290822 0.757103 Na\n0.052700 0.790822 0.742897 Na\n0.447300 0.209178 0.242897 Na\n0.025202 0.758916 0.245748 Na\n0.474798 0.241084 0.745748 Na\n0.525202 0.741084 0.754252 Na\n0.974798 0.258916 0.254252 Na\n0.868993 0.503363 0.057622 Na\n0.631007 0.496637 0.557622 Na\n0.368993 0.996637 0.942378 Na\n0.131007 0.003363 0.442378 Na\n0.748857 0.998963 0.256206 B\n0.751143 0.001037 0.756206 B\n0.248857 0.501037 0.743794 B\n0.251143 0.498963 0.243794 B\n0.976828 0.233528 0.980923 B\n0.523172 0.766472 0.480923 B\n0.476828 0.266472 0.019077 B\n0.023172 0.733528 0.519077 B\n0.248396 0.631126 0.910376 B\n0.251604 0.368874 0.410376 B\n0.748396 0.868874 0.089624 B\n0.751604 0.131126 0.589624 B\n0.885992 0.001834 0.933874 B\n0.614008 0.998166 0.433874 B\n0.385992 0.498166 0.066126 B\n0.114008 0.501834 0.566126 B\n0.983404 0.769630 0.976004 B\n0.516596 0.230370 0.476004 B\n0.483404 0.730370 0.023996 B\n0.016596 0.269630 0.523996 B\n0.239753 0.370495 0.911517 B\n0.260247 0.629505 0.411517 B\n0.739753 0.129505 0.088483 B\n0.760247 0.870495 0.588483 B\n0.819104 0.516469 0.279644 Cl\n0.680896 0.483531 0.779644 Cl\n0.319104 0.983531 0.720356 Cl\n0.180896 0.016469 0.220356 Cl\n0.814878 0.000100 0.044798 O\n0.685122 0.999900 0.544798 O\n0.314878 0.499900 0.955202 O\n0.185122 0.500100 0.455202 O\n0.871365 0.761375 0.060973 O\n0.628635 0.238625 0.560974 O\n0.371365 0.738625 0.939026 O\n0.128635 0.261375 0.439026 O\n0.863913 0.238720 0.065478 O\n0.636087 0.761280 0.565478 O\n0.363913 0.261280 0.934522 O\n0.136087 0.738720 0.434522 O\n0.751838 0.878323 0.204193 O\n0.748162 0.121677 0.704193 O\n0.251838 0.621677 0.795807 O\n0.248162 0.378323 0.295807 O\n0.728307 0.117668 0.202580 O\n0.771693 0.882332 0.702580 O\n0.228307 0.382332 0.797420 O\n0.271693 0.617668 0.297420 O\n0.002816 0.884629 0.919137 O\n0.497184 0.115371 0.419137 O\n0.502816 0.615371 0.080863 O\n0.997184 0.384629 0.580863 O\n0.764898 0.001773 0.362030 O\n0.735102 0.998227 0.862030 O\n0.264898 0.498227 0.637970 O\n0.235102 0.501773 0.137970 O\n0.992705 0.123123 0.918691 O\n0.507295 0.876877 0.418691 O\n0.492705 0.376877 0.081309 O\n0.007295 0.623123 0.581309 O\n0.068898 0.653629 0.949546 O\n0.431102 0.346371 0.449546 O\n0.568898 0.846371 0.050454 O\n0.931102 0.153629 0.550454 O\n0.063822 0.350215 0.957478 O\n0.436178 0.649785 0.457478 O\n0.563822 0.149785 0.042522 O\n0.936178 0.850215 0.542522 O\n",
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{
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"volume_molar": 11.641510092386522,
"formula_full": "Cu8 Sb16 Br8 O24",
"formula_reduced": "CuSb2BrO3",
"formula_anonymous": "ABC2D3",
"energy": -308.56299662,
"energy_per_atom": -5.510053511071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.80299662,
"band_gap": 0.7827999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.792000Z",
"spacegroup": 36
}
]
}