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{
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{
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{
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"structure_string": "H28 Se4 N6 O16\n1.0\n-6.294096 0.000000 0.000000\n3.137917 8.347350 0.000000\n-0.192571 -2.434538 -10.226429\nH Se N O\n28 4 6 16\ndirect\n0.567725 0.409537 0.652513 H\n0.432275 0.590463 0.347487 H\n0.820577 0.578508 0.681762 H\n0.179423 0.421492 0.318238 H\n0.993656 0.865710 0.238102 H\n0.006344 0.134290 0.761898 H\n0.439362 0.972167 0.334339 H\n0.560638 0.027833 0.665661 H\n0.084026 0.481842 0.890865 H\n0.915974 0.518158 0.109135 H\n0.231366 0.137555 0.856176 H\n0.768634 0.862445 0.143824 H\n0.876012 0.413138 0.412173 H\n0.123988 0.586862 0.587827 H\n0.765831 0.418672 0.758233 H\n0.234169 0.581328 0.241767 H\n0.533318 0.847683 0.559055 H\n0.466682 0.152317 0.440945 H\n0.004933 0.962571 0.806894 H\n0.995067 0.037429 0.193106 H\n0.634522 0.558916 0.796194 H\n0.365478 0.441084 0.203806 H\n0.294851 0.875086 0.627992 H\n0.705149 0.124914 0.372008 H\n0.495816 0.851784 0.718002 H\n0.504184 0.148216 0.281998 H\n0.021603 0.879716 0.076649 H\n0.978397 0.120284 0.923351 H\n0.884582 0.713616 0.446842 Se\n0.115418 0.286384 0.553158 Se\n0.362034 0.732291 0.965873 Se\n0.637966 0.267709 0.034127 Se\n0.944471 0.911698 0.161194 N\n0.055529 0.088302 0.838806 N\n0.470205 0.902752 0.643258 N\n0.529795 0.097248 0.356742 N\n0.699840 0.492507 0.722783 N\n0.300160 0.507493 0.277217 N\n0.575378 0.762026 0.869143 O\n0.424622 0.237974 0.130857 O\n0.226296 0.510040 0.942462 O\n0.773704 0.489960 0.057538 O\n0.346490 0.234293 0.577215 O\n0.653510 0.765707 0.422785 O\n0.554649 0.212022 0.877410 O\n0.445351 0.787978 0.122590 O\n0.091728 0.805766 0.349102 O\n0.908272 0.194234 0.650898 O\n0.738093 0.441435 0.416452 O\n0.261907 0.558565 0.583548 O\n0.983242 0.792995 0.608754 O\n0.016758 0.207005 0.391246 O\n0.158145 0.793412 0.925814 O\n0.841855 0.206588 0.074186 O\n",
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{
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"structure_string": "Ca2 H24 I4 O24\n1.0\n0.000000 7.521107 11.572393\n3.187912 0.000000 11.572393\n3.187912 7.521107 0.000000\nCa H I O\n2 24 4 24\ndirect\n0.432322 0.067678 0.067678 Ca\n0.182322 0.817678 0.817678 Ca\n0.879674 0.882942 0.168869 H\n0.193721 0.252021 0.909336 H\n0.859092 0.224857 0.272604 H\n0.460380 0.988716 0.692175 H\n0.083729 0.718224 0.149872 H\n0.918665 0.059480 0.328971 H\n0.921029 0.557116 0.331335 H\n0.100128 0.201825 0.166271 H\n0.557825 0.391270 0.789620 H\n0.977396 0.606552 0.390908 H\n0.340664 0.605077 0.056279 H\n0.081131 0.181486 0.370326 H\n0.367058 0.370326 0.181486 H\n0.997979 0.056279 0.605077 H\n0.025143 0.390908 0.606552 H\n0.261284 0.789620 0.391270 H\n0.531776 0.166271 0.201825 H\n0.190520 0.331335 0.557116 H\n0.692884 0.328971 0.059480 H\n0.048175 0.149872 0.718224 H\n0.858730 0.692175 0.988716 H\n0.643448 0.272604 0.224857 H\n0.644923 0.909336 0.252021 H\n0.068514 0.168869 0.882942 H\n0.375428 0.346981 0.657523 I\n0.592477 0.629932 0.874572 I\n0.903019 0.874572 0.629932 I\n0.620068 0.657523 0.346981 I\n0.944644 0.370495 0.086690 O\n0.580645 0.553709 0.468343 O\n0.048941 0.757278 0.054571 O\n0.636150 0.721112 0.524631 O\n0.354385 0.136568 0.816152 O\n0.990540 0.056149 0.201858 O\n0.048142 0.498546 0.259460 O\n0.433848 0.557106 0.895615 O\n0.725369 0.131893 0.613850 O\n0.195429 0.110789 0.201059 O\n0.781657 0.852698 0.669355 O\n0.163310 0.651829 0.305356 O\n0.879505 0.305356 0.651829 O\n0.696291 0.669355 0.852698 O\n0.492722 0.201059 0.110789 O\n0.528888 0.613850 0.131893 O\n0.113432 0.895615 0.557106 O\n0.193851 0.259461 0.498546 O\n0.751454 0.201858 0.056149 O\n0.692894 0.816152 0.136568 O\n0.118107 0.524631 0.721112 O\n0.139211 0.054571 0.757278 O\n0.397302 0.468343 0.553709 O\n0.598171 0.086690 0.370495 O\n",
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{
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{
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"id": "mp-1177934",
"created_at": "2022-09-04T14:45:16.222019Z",
"structure_string": "Li6 V16 O32\n1.0\n-8.492426 0.000000 0.000000\n-0.093370 -8.520721 0.000000\n4.231033 4.166925 8.396849\nLi V O\n6 16 32\ndirect\n0.400066 0.139077 0.759718 Li\n0.876147 0.125677 0.239009 Li\n0.683680 0.432587 0.616837 Li\n0.304478 0.556828 0.372349 Li\n0.060145 0.808586 0.875537 Li\n0.438978 0.688030 0.123390 Li\n0.244504 0.250852 0.996710 V\n0.501529 0.992369 0.495749 V\n0.864036 0.127538 0.753094 V\n0.260241 0.252850 0.501748 V\n0.110021 0.369234 0.737337 V\n0.367117 0.119592 0.244806 V\n0.992276 0.496466 0.992284 V\n0.618576 0.371388 0.233132 V\n0.744649 0.739387 0.997113 V\n0.993846 0.504215 0.496238 V\n0.371445 0.621588 0.747243 V\n0.743252 0.744974 0.498632 V\n0.629999 0.866249 0.750009 V\n0.875163 0.627129 0.252125 V\n0.493655 0.992354 0.000754 V\n0.129412 0.869472 0.259311 V\n0.624464 0.092787 0.738104 O\n0.005508 0.275586 0.990344 O\n0.284510 0.018857 0.506808 O\n0.115163 0.154917 0.769981 O\n0.135810 0.117725 0.280399 O\n0.223440 0.479757 0.976520 O\n0.480244 0.230742 0.483933 O\n0.890173 0.373496 0.758342 O\n0.603506 0.122509 0.218434 O\n0.261741 0.015818 0.004278 O\n0.015241 0.279166 0.513184 O\n0.339437 0.364164 0.725504 O\n0.238422 0.488602 0.508606 O\n0.127928 0.602377 0.736075 O\n0.474119 0.227746 0.995999 O\n0.366748 0.349736 0.222500 O\n0.752413 0.498610 0.478724 O\n0.615501 0.637099 0.759283 O\n0.869612 0.394266 0.263894 O\n0.503225 0.751458 0.986216 O\n0.977971 0.717870 0.484996 O\n0.413470 0.880064 0.773109 O\n0.649861 0.619920 0.254461 O\n0.735337 0.961333 0.994978 O\n0.769273 0.525449 0.012981 O\n0.511298 0.765529 0.512401 O\n0.846462 0.873222 0.743618 O\n0.096702 0.623089 0.236737 O\n0.881697 0.847980 0.233963 O\n0.730941 0.992034 0.516895 O\n0.990132 0.728823 0.008269 O\n0.365891 0.890075 0.259892 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.7405028135331806,
"density_atomic": 0.08887288941074886,
"volume": 607.6093661186725,
"volume_molar": 6.77612801826115,
"formula_full": "Li6 V16 O32",
"formula_reduced": "Li3V8O16",
"formula_anonymous": "A3B8C16",
"energy": -448.0022609,
"energy_per_atom": -8.296338164814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.8182609,
"band_gap": 1.0935,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.760000Z",
"spacegroup": 1
}
]
}