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{
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{
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{
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{
"id": "mp-1067451",
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"structure_string": "Tc2 B2\n1.0\n7.380387 -12.783205 0.000000\n7.380387 12.783205 0.000000\n0.000000 0.000000 15.547697\nTc B\n2 2\ndirect\n0.333333 0.666667 0.505622 Tc\n0.666667 0.333333 0.005622 Tc\n0.666667 0.333333 0.119378 B\n0.333333 0.666667 0.619378 B\n",
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{
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"structure_string": "Li6 Cr12 O39\n1.0\n7.761455 0.000000 0.000000\n-0.575990 8.221871 0.000000\n-3.728483 -1.373314 11.580321\nLi Cr O\n6 12 39\ndirect\n0.772170 0.114822 0.623631 Li\n0.190133 0.087127 0.632505 Li\n0.295776 0.512116 0.006704 Li\n0.704224 0.487884 0.993296 Li\n0.809867 0.912873 0.367495 Li\n0.227830 0.885178 0.376369 Li\n0.957450 0.163039 0.955282 Cr\n0.352911 0.155679 0.958590 Cr\n0.524919 0.217218 0.353381 Cr\n0.134820 0.235180 0.360298 Cr\n0.512548 0.429186 0.652001 Cr\n0.115648 0.440453 0.643758 Cr\n0.884352 0.559547 0.356242 Cr\n0.487452 0.570814 0.347999 Cr\n0.865180 0.764820 0.639702 Cr\n0.475081 0.782782 0.646619 Cr\n0.647089 0.844321 0.041410 Cr\n0.042550 0.836961 0.044718 Cr\n0.148459 0.006218 0.994241 O\n0.882231 0.138236 0.816153 O\n0.500000 0.000000 0.000000 O\n0.671783 0.090022 0.408105 O\n0.284251 0.123289 0.819688 O\n0.334007 0.115001 0.389295 O\n0.024096 0.084862 0.398412 O\n0.972672 0.276373 0.617046 O\n0.463047 0.181658 0.215748 O\n0.605711 0.285094 0.598134 O\n0.286033 0.310185 0.611419 O\n0.059684 0.226289 0.223762 O\n0.865709 0.314418 0.001151 O\n0.584836 0.440205 0.790447 O\n0.181496 0.283106 0.989133 O\n0.499746 0.318031 0.996139 O\n0.671127 0.411123 0.386664 O\n0.371898 0.392352 0.385099 O\n0.034918 0.408134 0.411333 O\n0.184327 0.486444 0.780599 O\n0.815673 0.513556 0.219401 O\n0.965082 0.591866 0.588667 O\n0.628102 0.607648 0.614901 O\n0.328873 0.588877 0.613336 O\n0.500254 0.681969 0.003861 O\n0.818504 0.716894 0.010867 O\n0.415164 0.559795 0.209553 O\n0.134291 0.685582 0.998849 O\n0.940316 0.773711 0.776238 O\n0.713967 0.689815 0.388581 O\n0.394289 0.714906 0.401866 O\n0.536953 0.818342 0.784252 O\n0.027328 0.723627 0.382954 O\n0.975904 0.915138 0.601588 O\n0.665993 0.884999 0.610705 O\n0.715749 0.876711 0.180312 O\n0.328217 0.909978 0.591895 O\n0.117769 0.861764 0.183847 O\n0.851541 0.993782 0.005759 O\n",
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{
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"id": "mp-707889",
"created_at": "2022-09-04T14:43:12.878678Z",
"structure_string": "Zr8 H44 N8 O6 F40\n1.0\n3.450883 11.916057 0.000000\n-3.450883 11.916057 0.000000\n0.000000 7.394971 13.312008\nZr H N O F\n8 44 8 6 40\ndirect\n0.952782 0.040883 0.503901 Zr\n0.040883 0.952782 0.003901 Zr\n0.126423 0.178367 0.268957 Zr\n0.178367 0.126423 0.768957 Zr\n0.333150 0.239452 0.329939 Zr\n0.239452 0.333150 0.829939 Zr\n0.487205 0.392880 0.089650 Zr\n0.392880 0.487205 0.589650 Zr\n0.552746 0.725379 0.856533 H\n0.725379 0.552746 0.356533 H\n0.653045 0.606018 0.943486 H\n0.606018 0.653045 0.443486 H\n0.616175 0.699071 0.935330 H\n0.699071 0.616175 0.435330 H\n0.798314 0.797850 0.736691 H\n0.797850 0.798314 0.236691 H\n0.550391 0.479929 0.227602 H\n0.479929 0.550391 0.727602 H\n0.415817 0.678482 0.272589 H\n0.678482 0.415817 0.772589 H\n0.464815 0.493460 0.355323 H\n0.493460 0.464815 0.855323 H\n0.649775 0.449704 0.297611 H\n0.449704 0.649775 0.797611 H\n0.011654 0.753841 0.317819 H\n0.753841 0.011654 0.817819 H\n0.774826 0.991947 0.305077 H\n0.991947 0.774826 0.805077 H\n0.904909 0.933012 0.367708 H\n0.933012 0.904909 0.867708 H\n0.965527 0.940011 0.239661 H\n0.940011 0.965527 0.739661 H\n0.786141 0.898702 0.612994 H\n0.898702 0.786141 0.112994 H\n0.839572 0.707009 0.655921 H\n0.707009 0.839572 0.155921 H\n0.083950 0.492220 0.552716 H\n0.492220 0.083950 0.052716 H\n0.941799 0.601453 0.182360 H\n0.601453 0.941799 0.682360 H\n0.896055 0.576642 0.512913 H\n0.576642 0.896055 0.012913 H\n0.808356 0.541448 0.615576 H\n0.541448 0.808356 0.115576 H\n0.164077 0.003836 0.652519 H\n0.003836 0.164077 0.152519 H\n0.288734 0.024807 0.581930 H\n0.024807 0.288734 0.081930 H\n0.405050 0.162774 0.517187 H\n0.162774 0.405050 0.017187 H\n0.403733 0.307134 0.451022 H\n0.307134 0.403733 0.951022 H\n0.816285 0.372529 0.590859 N\n0.372529 0.816285 0.090859 N\n0.519243 0.525043 0.288020 N\n0.525043 0.519243 0.788020 N\n0.916334 0.904349 0.307726 N\n0.904349 0.916334 0.807726 N\n0.754039 0.838870 0.672079 N\n0.838870 0.754039 0.172079 N\n0.768039 0.645758 0.557351 O\n0.645758 0.768039 0.057351 O\n0.253790 0.990477 0.653561 O\n0.990477 0.253790 0.153561 O\n0.431096 0.207961 0.447217 O\n0.207961 0.431096 0.947217 O\n0.364265 0.669718 0.974821 F\n0.669718 0.364265 0.474821 F\n0.501907 0.771593 0.797567 F\n0.771593 0.501907 0.297567 F\n0.112673 0.978771 0.838582 F\n0.978771 0.112673 0.338582 F\n0.591519 0.433975 0.119559 F\n0.433975 0.591519 0.619559 F\n0.170179 0.681499 0.126610 F\n0.681499 0.170179 0.626610 F\n0.448400 0.384765 0.974959 F\n0.384765 0.448400 0.474959 F\n0.061598 0.378648 0.315032 F\n0.378648 0.061598 0.815032 F\n0.130102 0.074559 0.928764 F\n0.074559 0.130102 0.428764 F\n0.348925 0.111341 0.641550 F\n0.111341 0.348925 0.141550 F\n0.353887 0.897211 0.237454 F\n0.897211 0.353887 0.737454 F\n0.096761 0.535254 0.347853 F\n0.535254 0.096761 0.847853 F\n0.765539 0.069264 0.114036 F\n0.069264 0.765539 0.614036 F\n0.759436 0.263846 0.963194 F\n0.263846 0.759436 0.463194 F\n0.466225 0.324941 0.251568 F\n0.324941 0.466225 0.751568 F\n0.640668 0.963528 0.316843 F\n0.963528 0.640668 0.816843 F\n0.393241 0.037556 0.278056 F\n0.037556 0.393241 0.778056 F\n0.359304 0.310720 0.166282 F\n0.310720 0.359304 0.666282 F\n0.019142 0.014326 0.118979 F\n0.014326 0.019142 0.618979 F\n0.992866 0.853050 0.973364 F\n0.853050 0.992866 0.473364 F\n0.289250 0.125181 0.463386 F\n0.125181 0.289250 0.963386 F\n",
"nsites": 106,
"nelements": 5,
"elements": [
"Zr",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Zr",
"density": 2.642364086868148,
"density_atomic": 0.09682098411580321,
"volume": 1094.803992832981,
"volume_molar": 6.219871461745512,
"formula_full": "Zr8 H44 N8 O6 F40",
"formula_reduced": "Zr4H22N4O3F20",
"formula_anonymous": "A3B4C4D20E22",
"energy": -601.05899721,
"energy_per_atom": -5.670367898207547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.45699721,
"band_gap": 3.3278,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9990416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.971000Z",
"spacegroup": 9
}
]
}