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{
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{
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{
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{
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{
"id": "mp-1225073",
"created_at": "2022-09-04T14:47:45.011592Z",
"structure_string": "Ga6 Ag1 Sb7 Te8 Cl24\n1.0\n11.976259 0.000000 0.000000\n-2.332587 12.232931 0.000000\n-4.667769 -5.794593 10.289377\nGa Ag Sb Te Cl\n6 1 7 8 24\ndirect\n0.970793 0.791727 0.210882 Ga\n0.029811 0.207797 0.786769 Ga\n0.621704 0.335936 0.759394 Ga\n0.379975 0.666195 0.240448 Ga\n0.080624 0.285776 0.387562 Ga\n0.919549 0.714086 0.612650 Ga\n0.020434 0.475584 0.026296 Ag\n0.647102 0.729041 0.908310 Sb\n0.354330 0.270409 0.092439 Sb\n0.500024 0.999771 0.999923 Sb\n0.645223 0.960243 0.745036 Sb\n0.354437 0.039482 0.255151 Sb\n0.293896 0.698646 0.636663 Sb\n0.706155 0.301734 0.363967 Sb\n0.398091 0.966205 0.724778 Te\n0.601772 0.033895 0.275167 Te\n0.536409 0.690418 0.638908 Te\n0.463779 0.309592 0.361512 Te\n0.757037 0.995863 0.007195 Te\n0.242708 0.003833 0.992860 Te\n0.607720 0.285132 0.111584 Te\n0.392636 0.715023 0.888728 Te\n0.121929 0.163098 0.239117 Cl\n0.878058 0.837174 0.760859 Cl\n0.271367 0.414706 0.563362 Cl\n0.728623 0.585300 0.436662 Cl\n0.967374 0.793644 0.036979 Cl\n0.032167 0.209339 0.963390 Cl\n0.955781 0.176535 0.430188 Cl\n0.044100 0.823512 0.569909 Cl\n0.523148 0.425898 0.859905 Cl\n0.477114 0.573653 0.140393 Cl\n0.942520 0.597464 0.181131 Cl\n0.056261 0.403989 0.827134 Cl\n0.150069 0.930042 0.385921 Cl\n0.849743 0.069358 0.614004 Cl\n0.751546 0.276422 0.884408 Cl\n0.247806 0.722880 0.115889 Cl\n0.730541 0.465444 0.721646 Cl\n0.266289 0.534085 0.274602 Cl\n0.978839 0.392902 0.314677 Cl\n0.021365 0.606977 0.685179 Cl\n0.485127 0.159117 0.576099 Cl\n0.515376 0.840930 0.425019 Cl\n0.791525 0.818981 0.209474 Cl\n0.208621 0.180065 0.790330 Cl\n",
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"formula_full": "Ga6 Ag1 Sb7 Te8 Cl24",
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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",
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{
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{
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"elements": [
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],
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"density": 9.545310496236993,
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"formula_full": "Er2 Bi1 O2",
"formula_reduced": "Er2BiO2",
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"energy": -37.85668275,
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]
}