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{
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{
"id": "mp-1204048",
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"structure_string": "B8 H104 C32 N80 Cl8 O4\n1.0\n0.000000 9.492008 0.000000\n0.000000 0.000000 15.747455\n16.079806 0.000000 0.000000\nB H C N Cl O\n8 104 32 80 8 4\ndirect\n0.795917 0.581039 0.415761 B\n0.704083 0.081039 0.084239 B\n0.704083 0.418961 0.915761 B\n0.795917 0.918961 0.584239 B\n0.204083 0.418961 0.584239 B\n0.295917 0.918961 0.915761 B\n0.295917 0.581039 0.084239 B\n0.204083 0.081039 0.415761 B\n0.749985 0.451982 0.461053 H\n0.750015 0.951982 0.038947 H\n0.750015 0.548018 0.961053 H\n0.749985 0.048018 0.538947 H\n0.250015 0.548018 0.538947 H\n0.249985 0.048018 0.961053 H\n0.249985 0.451982 0.038947 H\n0.250015 0.951982 0.461053 H\n0.568547 0.362549 0.428984 H\n0.931453 0.862549 0.071016 H\n0.931453 0.637451 0.928984 H\n0.568547 0.137451 0.571016 H\n0.431453 0.637451 0.571016 H\n0.068547 0.137451 0.928984 H\n0.068547 0.362549 0.071016 H\n0.431453 0.862549 0.428984 H\n0.428084 0.399410 0.369826 H\n0.071916 0.899410 0.130174 H\n0.071916 0.600590 0.869826 H\n0.428084 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{
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"structure_string": "Mg14 Cd1 Ni1 O16\n1.0\n8.590699 0.000000 0.000000\n0.000000 8.590699 0.000000\n0.000000 0.000000 4.306957\nMg Cd Ni O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248346 0.500000 Mg\n0.000000 0.751654 0.500000 Mg\n0.500000 0.244553 0.500000 Mg\n0.500000 0.755447 0.500000 Mg\n0.248346 0.000000 0.500000 Mg\n0.244553 0.500000 0.500000 Mg\n0.751654 0.000000 0.500000 Mg\n0.755447 0.500000 0.500000 Mg\n0.246866 0.246866 0.000000 Mg\n0.246866 0.753134 0.000000 Mg\n0.753134 0.246866 0.000000 Mg\n0.753134 0.753134 0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ni\n0.248165 0.000000 0.000000 O\n0.234356 0.500000 0.000000 O\n0.751835 0.000000 0.000000 O\n0.765644 0.500000 0.000000 O\n0.250174 0.250174 0.500000 O\n0.250174 0.749826 0.500000 O\n0.749826 0.250174 0.500000 O\n0.749826 0.749826 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.248165 0.000000 O\n0.000000 0.751835 0.000000 O\n0.500000 0.234356 0.000000 O\n0.500000 0.765644 0.000000 O\n",
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{
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"structure_string": "Li4 Mn4 P12 O36\n1.0\n8.576207 0.000000 0.000000\n0.000000 8.693159 0.000000\n0.000000 0.000000 9.002411\nLi Mn P O\n4 4 12 36\ndirect\n0.872450 0.644373 0.333769 Li\n0.627550 0.355627 0.833769 Li\n0.127550 0.144373 0.166231 Li\n0.372450 0.855627 0.666231 Li\n0.653168 0.630451 0.607735 Mn\n0.846832 0.369549 0.107735 Mn\n0.346832 0.130451 0.892265 Mn\n0.153168 0.869549 0.392265 Mn\n0.799984 0.694534 0.932157 P\n0.029624 0.682737 0.681127 P\n0.190268 0.520096 0.191697 P\n0.309732 0.479904 0.691697 P\n0.470376 0.317263 0.181127 P\n0.700016 0.305466 0.432157 P\n0.200016 0.194534 0.567843 P\n0.970376 0.182737 0.818873 P\n0.809732 0.020096 0.308303 P\n0.690268 0.979904 0.808303 P\n0.529624 0.817263 0.318873 P\n0.299984 0.805466 0.067843 P\n0.959245 0.731129 0.839888 O\n0.632343 0.689683 0.376002 O\n0.841948 0.637868 0.084652 O\n0.229188 0.633981 0.053131 O\n0.901332 0.628927 0.579512 O\n0.406024 0.611437 0.633934 O\n0.127739 0.613462 0.319509 O\n0.692948 0.595318 0.840070 O\n0.138066 0.541196 0.733393 O\n0.361934 0.458804 0.233393 O\n0.807052 0.404682 0.340070 O\n0.372261 0.386538 0.819509 O\n0.093976 0.388563 0.133934 O\n0.598668 0.371073 0.079512 O\n0.270812 0.366019 0.553131 O\n0.658052 0.362132 0.584652 O\n0.867657 0.310317 0.876002 O\n0.540755 0.268871 0.339888 O\n0.040755 0.231129 0.660112 O\n0.367657 0.189683 0.123998 O\n0.158052 0.137868 0.415348 O\n0.770812 0.133981 0.446869 O\n0.098668 0.128927 0.920488 O\n0.593976 0.111437 0.866066 O\n0.872261 0.113462 0.180491 O\n0.307052 0.095318 0.659930 O\n0.861934 0.041196 0.766607 O\n0.638066 0.958804 0.266607 O\n0.192948 0.904682 0.159930 O\n0.627739 0.886538 0.680491 O\n0.906024 0.888563 0.366066 O\n0.401332 0.871073 0.420488 O\n0.729188 0.866019 0.946869 O\n0.341948 0.862132 0.915348 O\n0.132343 0.810317 0.623998 O\n0.459245 0.768871 0.160112 O\n",
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"id": "mp-1201932",
"created_at": "2022-09-04T14:41:05.247154Z",
"structure_string": "Cd4 H20 N8 F12\n1.0\n14.411586 0.000000 0.000000\n0.000000 4.481537 0.000000\n0.000000 0.000000 6.981073\nCd H N F\n4 20 8 12\ndirect\n0.457763 0.250000 0.680149 Cd\n0.957763 0.250000 0.819851 Cd\n0.542237 0.750000 0.319851 Cd\n0.042237 0.750000 0.180149 Cd\n0.608321 0.439399 0.917701 H\n0.108321 0.060601 0.582299 H\n0.391679 0.939399 0.082299 H\n0.891679 0.560601 0.417701 H\n0.391679 0.560601 0.082299 H\n0.891679 0.939399 0.417701 H\n0.608321 0.060601 0.917701 H\n0.108321 0.439399 0.582299 H\n0.682653 0.441475 0.620566 H\n0.182653 0.058525 0.879434 H\n0.317347 0.941475 0.379434 H\n0.817347 0.558525 0.120566 H\n0.317347 0.558525 0.379434 H\n0.817347 0.941475 0.120566 H\n0.682653 0.058525 0.620566 H\n0.182653 0.441475 0.879434 H\n0.743669 0.250000 0.793506 H\n0.243669 0.250000 0.706494 H\n0.256331 0.750000 0.206494 H\n0.756331 0.750000 0.293506 H\n0.602326 0.250000 0.830737 N\n0.102326 0.250000 0.669263 N\n0.397674 0.750000 0.169263 N\n0.897674 0.750000 0.330737 N\n0.683787 0.250000 0.708728 N\n0.183787 0.250000 0.791272 N\n0.316213 0.750000 0.291272 N\n0.816213 0.750000 0.208728 N\n0.463772 0.750000 0.615739 F\n0.963772 0.750000 0.884261 F\n0.536228 0.250000 0.384261 F\n0.036228 0.250000 0.115739 F\n0.321213 0.250000 0.512376 F\n0.821213 0.250000 0.987624 F\n0.678787 0.750000 0.487624 F\n0.178787 0.750000 0.012376 F\n0.377914 0.250000 0.951479 F\n0.877914 0.250000 0.548521 F\n0.622086 0.750000 0.048521 F\n0.122086 0.750000 0.451479 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cd",
"H",
"N",
"F"
],
"chemical_system": "Cd-F-H-N",
"density": 2.9825373905276904,
"density_atomic": 0.09758694738392341,
"volume": 450.8799709339879,
"volume_molar": 6.171051479157236,
"formula_full": "Cd4 H20 N8 F12",
"formula_reduced": "CdH5N2F3",
"formula_anonymous": "AB2C3D5",
"energy": -215.31991499,
"energy_per_atom": -4.893634431590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.88791499,
"band_gap": 4.1228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0375982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.860000Z",
"spacegroup": 62
}
]
}