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{
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{
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"structure_string": "K6 Ca6 Cr12 F54\n1.0\n3.772668 -6.514677 0.000000\n3.772668 6.514677 0.000000\n0.000000 0.000000 23.819749\nK Ca Cr F\n6 6 12 54\ndirect\n0.490550 0.509450 0.750000 K\n0.509450 0.490550 0.250000 K\n0.536078 0.493826 0.583374 K\n0.463922 0.506174 0.083374 K\n0.506174 0.463922 0.916626 K\n0.493826 0.536078 0.416626 K\n0.015590 0.015590 0.500000 Ca\n0.984410 0.984410 0.000000 Ca\n0.999289 0.486017 0.833296 Ca\n0.000711 0.513983 0.333296 Ca\n0.513983 0.000711 0.666704 Ca\n0.486017 0.999289 0.166704 Ca\n0.019990 0.517631 0.502626 Cr\n0.980010 0.482369 0.002626 Cr\n0.482369 0.980010 0.997374 Cr\n0.517631 0.019990 0.497374 Cr\n0.015520 0.497862 0.664139 Cr\n0.984480 0.502138 0.164139 Cr\n0.502138 0.984480 0.835861 Cr\n0.497862 0.015520 0.335861 Cr\n0.987736 0.003525 0.169162 Cr\n0.012264 0.996475 0.669162 Cr\n0.996475 0.012264 0.330838 Cr\n0.003525 0.987736 0.830838 Cr\n0.174410 0.378359 0.516426 F\n0.825590 0.621641 0.016426 F\n0.621641 0.825590 0.983574 F\n0.378359 0.174410 0.483574 F\n0.722896 0.363476 0.677796 F\n0.277104 0.636524 0.177796 F\n0.636524 0.277104 0.822204 F\n0.363476 0.722896 0.322204 F\n0.969542 0.224493 0.653670 F\n0.030458 0.775507 0.153670 F\n0.775507 0.030458 0.846330 F\n0.224493 0.969542 0.346330 F\n0.075011 0.489165 0.742303 F\n0.924989 0.510835 0.242303 F\n0.510835 0.924989 0.757697 F\n0.489165 0.075011 0.257697 F\n0.041454 0.979707 0.590311 F\n0.958546 0.020293 0.090311 F\n0.020293 0.958546 0.909689 F\n0.979707 0.041454 0.409689 F\n0.247834 0.791220 0.513738 F\n0.752166 0.208780 0.013738 F\n0.208780 0.752166 0.986262 F\n0.791220 0.247834 0.486262 F\n0.980684 0.019316 0.750000 F\n0.019316 0.980684 0.250000 F\n0.912577 0.464439 0.924171 F\n0.087423 0.535561 0.424171 F\n0.535561 0.087423 0.575829 F\n0.464439 0.912577 0.075829 F\n0.168241 0.283812 0.835916 F\n0.831759 0.716188 0.335916 F\n0.716188 0.831759 0.664084 F\n0.283812 0.168241 0.164084 F\n0.142409 0.350225 0.991410 F\n0.857591 0.649775 0.491410 F\n0.649775 0.857591 0.508590 F\n0.350225 0.142409 0.008590 F\n0.839545 0.692190 0.822594 F\n0.160455 0.307810 0.322594 F\n0.307810 0.160455 0.677406 F\n0.692190 0.839545 0.177406 F\n0.053725 0.766131 0.680230 F\n0.946275 0.233869 0.180230 F\n0.233869 0.946275 0.819770 F\n0.766131 0.053725 0.319770 F\n0.306523 0.638239 0.647936 F\n0.693477 0.361761 0.147936 F\n0.361761 0.693477 0.852064 F\n0.638239 0.306523 0.352064 F\n0.950451 0.504350 0.583514 F\n0.049549 0.495650 0.083514 F\n0.495650 0.049549 0.916486 F\n0.504350 0.950451 0.416486 F\n",
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{
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"created_at": "2022-09-04T14:43:21.907995Z",
"structure_string": "Mn2 P6 C2 N4 O28\n1.0\n-7.216905 0.000000 0.000000\n-0.486155 -10.219236 0.000000\n3.515678 2.700455 9.739678\nMn P C N O\n2 6 2 4 28\ndirect\n0.867954 0.903945 0.171754 Mn\n0.132046 0.096055 0.828246 Mn\n0.184404 0.590811 0.814888 P\n0.815596 0.409189 0.185112 P\n0.984095 0.211700 0.365922 P\n0.015905 0.788300 0.634078 P\n0.945868 0.336138 0.631452 P\n0.054132 0.663862 0.368548 P\n0.106191 0.983855 0.040565 C\n0.893809 0.016145 0.959435 C\n0.501348 0.675546 0.776751 N\n0.498652 0.324454 0.223249 N\n0.382151 0.660116 0.319132 N\n0.617849 0.339884 0.680868 N\n0.169664 0.583023 0.945092 O\n0.830336 0.416977 0.054908 O\n0.413901 0.589658 0.814225 O\n0.586099 0.410342 0.185775 O\n0.910241 0.286640 0.239450 O\n0.089759 0.713360 0.760550 O\n0.896063 0.541541 0.313923 O\n0.103937 0.458459 0.686077 O\n0.864798 0.079653 0.309974 O\n0.135202 0.920347 0.690026 O\n0.198481 0.226680 0.428167 O\n0.801519 0.773320 0.571833 O\n0.875065 0.312048 0.471218 O\n0.124935 0.687952 0.528782 O\n0.765243 0.412882 0.675604 O\n0.234757 0.587118 0.324396 O\n0.008654 0.214818 0.680854 O\n0.991346 0.785182 0.319146 O\n0.755619 0.990265 0.997056 O\n0.244381 0.009735 0.002944 O\n0.877384 0.067449 0.859926 O\n0.122616 0.932551 0.140074 O\n0.622960 0.767518 0.101819 O\n0.377040 0.232482 0.898181 O\n0.256244 0.274999 0.965468 O\n0.743756 0.725001 0.034532 O\n0.550323 0.013233 0.468055 O\n0.449677 0.986767 0.531945 O\n",
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{
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"structure_string": "Ca1 Ti3 V5 O16\n1.0\n6.036011 -0.028062 0.014233\n-3.042358 5.230969 -0.041203\n0.040754 -0.060518 9.416441\nCa Ti V O\n1 3 5 16\ndirect\n0.688445 0.348589 0.371331 Ca\n0.197612 0.847948 0.187269 Ti\n0.179585 0.341709 0.185235 Ti\n0.326332 0.122939 0.711708 Ti\n0.348826 0.678956 0.485562 V\n0.691376 0.838315 0.197778 V\n0.690434 0.344035 0.971669 V\n0.863197 0.190934 0.698546 V\n0.799426 0.662822 0.719920 V\n0.164979 0.829509 0.598989 O\n0.085164 0.532134 0.320090 O\n0.351290 0.668266 0.087932 O\n0.025933 0.011462 0.294524 O\n0.003725 0.010486 0.804993 O\n0.157111 0.339448 0.596783 O\n0.484458 0.948984 0.322671 O\n0.502256 0.556726 0.320437 O\n0.368831 0.181779 0.101816 O\n0.666857 0.843331 0.601839 O\n0.529992 0.490101 0.831512 O\n0.528491 0.052448 0.826966 O\n0.660539 0.336299 0.602769 O\n0.853214 0.660389 0.105041 O\n0.955043 0.486435 0.826886 O\n0.845635 0.165736 0.100597 O\n",
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{
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{
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{
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{
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"formula_full": "Li12 V20 H64 O88",
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"formula_anonymous": "A3B5C16D22",
"energy": -1185.52096338,
"energy_per_atom": -6.44304871402174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.06496338,
"band_gap": 2.4545,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.397000Z",
"spacegroup": 58
}
]
}