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{
"id": "mp-753729",
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"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.338519 0.034382 -0.131756\n-1.849747 7.145131 -0.033326\n-0.840867 -2.094574 4.771573\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.582747 0.144965 0.211404 Li\n0.992305 0.996233 0.999498 Mn\n0.002602 0.504559 0.001383 V\n0.350171 0.231879 0.678370 P\n0.649584 0.772666 0.330002 P\n0.050134 0.342866 0.350720 H\n0.989345 0.667842 0.655940 H\n0.034069 0.721125 0.864700 O\n0.171903 0.373674 0.707261 O\n0.350215 0.634701 0.264767 O\n0.257595 0.077094 0.362504 O\n0.336293 0.130605 0.883305 O\n0.661639 0.889656 0.143091 O\n0.744776 0.924368 0.642753 O\n0.650716 0.355947 0.723293 O\n0.827368 0.630334 0.286092 O\n0.946704 0.276958 0.145966 O\n",
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{
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"formula_full": "Zn4 P8 H52 C8 N24 O32",
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{
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{
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"structure_string": "Ca12 Ti2 Al10 Si12 O50 F10\n1.0\n5.404927 0.000000 0.000000\n-1.464659 5.205114 0.000000\n-1.123302 -1.473247 38.462201\nCa Ti Al Si O F\n12 2 10 12 50 10\ndirect\n0.955558 0.284602 0.043462 Ca\n0.464063 0.790335 0.209169 Ca\n0.962700 0.289434 0.375436 Ca\n0.462594 0.789348 0.542052 Ca\n0.540784 0.214142 0.126621 Ca\n0.961596 0.288377 0.708238 Ca\n0.039513 0.712921 0.292181 Ca\n0.460096 0.792168 0.871881 Ca\n0.539351 0.212620 0.458732 Ca\n0.039219 0.712605 0.625318 Ca\n0.538856 0.211905 0.790809 Ca\n0.030657 0.702357 0.955883 Ca\n0.249602 0.240848 0.912768 Ti\n0.478874 0.495630 0.997479 Ti\n0.751364 0.747953 0.084972 Al\n0.001563 0.000821 0.167406 Al\n0.250317 0.250606 0.250339 Al\n0.500163 0.499880 0.333475 Al\n0.749713 0.749985 0.416722 Al\n0.999884 0.999659 0.500022 Al\n0.249560 0.249800 0.583296 Al\n0.499655 0.499605 0.666486 Al\n0.749596 0.749906 0.749452 Al\n0.006567 0.001029 0.832591 Al\n0.190636 0.562394 0.126255 Si\n0.688893 0.061832 0.291834 Si\n0.188599 0.561547 0.458343 Si\n0.309604 0.936588 0.044890 Si\n0.688469 0.061484 0.624870 Si\n0.812623 0.439573 0.208745 Si\n0.187904 0.560349 0.790114 Si\n0.311582 0.938661 0.375008 Si\n0.689266 0.060198 0.959034 Si\n0.811501 0.438571 0.541615 Si\n0.311057 0.938203 0.707980 Si\n0.813002 0.441916 0.872006 Si\n0.305981 0.165253 0.017468 O\n0.913245 0.503878 0.103614 O\n0.809377 0.677172 0.182874 O\n0.426611 0.559085 0.100063 O\n0.248553 0.839485 0.148737 O\n0.412394 0.004311 0.268930 O\n0.244289 0.661498 0.022078 O\n0.308285 0.176517 0.349145 O\n0.076846 0.949412 0.070552 O\n0.926517 0.058562 0.265902 O\n0.746354 0.338319 0.314610 O\n0.912142 0.503985 0.435381 O\n0.590238 0.996304 0.066111 O\n0.755066 0.163290 0.185877 O\n0.808202 0.676507 0.515765 O\n0.573699 0.441729 0.234435 O\n0.426516 0.558252 0.432441 O\n0.194168 0.324437 0.151844 O\n0.245969 0.837992 0.481136 O\n0.411938 0.003794 0.601948 O\n0.089188 0.497071 0.231517 O\n0.253990 0.662312 0.352089 O\n0.308163 0.176360 0.682176 O\n0.072920 0.941023 0.400760 O\n0.926462 0.058075 0.599009 O\n0.691263 0.823121 0.317523 O\n0.745913 0.337955 0.647626 O\n0.910882 0.501757 0.767548 O\n0.588138 0.996009 0.397829 O\n0.753882 0.162224 0.518687 O\n0.798378 0.671512 0.845981 O\n0.572895 0.440940 0.567379 O\n0.425425 0.555046 0.764461 O\n0.190971 0.322928 0.484058 O\n0.246620 0.837241 0.812654 O\n0.410927 0.994146 0.937480 O\n0.088047 0.495917 0.564436 O\n0.253323 0.661826 0.685094 O\n0.192836 0.053235 0.873631 O\n0.072969 0.941082 0.733752 O\n0.910802 0.048618 0.931494 O\n0.690855 0.823191 0.650623 O\n0.755245 0.337883 0.981377 O\n0.587504 0.995692 0.730791 O\n0.750389 0.161618 0.850740 O\n0.593211 0.452042 0.900920 O\n0.301468 0.449322 0.958432 O\n0.190274 0.325934 0.816424 O\n0.088094 0.506478 0.895180 O\n0.706393 0.838058 0.986818 O\n0.703432 0.559332 0.044193 F\n0.193925 0.056855 0.208819 F\n0.806532 0.943768 0.126080 F\n0.693104 0.556628 0.374991 F\n0.306862 0.443406 0.291798 F\n0.193062 0.056619 0.541559 F\n0.806630 0.943115 0.458270 F\n0.694029 0.557411 0.707692 F\n0.306458 0.443032 0.624808 F\n0.807169 0.943588 0.790906 F\n",
"nsites": 96,
"nelements": 6,
"elements": [
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"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.335397666148229,
"density_atomic": 0.08871907836050527,
"volume": 1082.0671469321298,
"volume_molar": 6.787875698538426,
"formula_full": "Ca12 Ti2 Al10 Si12 O50 F10",
"formula_reduced": "Ca6TiAl5Si6(O5F)5",
"formula_anonymous": "AB5C5D6E6F25",
"energy": -748.1815053,
"energy_per_atom": -7.793557346875001,
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"energy_uncorrected": -709.2115053,
"band_gap": 2.8637999999999995,
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"total_magnetization": 0.000192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.305000Z",
"spacegroup": 1
},
{
"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
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],
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"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
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"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
}
]
}