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{
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"structure_string": "Na4 Cu1 As2 O8\n1.0\n4.901054 -0.038556 0.012011\n-1.661860 5.669210 0.039814\n-0.080714 -1.030143 6.905863\nNa Cu As O\n4 1 2 8\ndirect\n0.284540 0.567351 0.168271 Na\n0.715460 0.432648 0.831728 Na\n0.843402 0.747526 0.417029 Na\n0.156598 0.252474 0.582970 Na\n0.000000 0.000000 0.000000 Cu\n0.597309 0.196175 0.267480 As\n0.402691 0.803825 0.732519 As\n0.686084 0.271336 0.509123 O\n0.313916 0.728664 0.490876 O\n0.672438 0.936937 0.164603 O\n0.327562 0.063063 0.835396 O\n0.226763 0.144303 0.244183 O\n0.773236 0.855697 0.755816 O\n0.762392 0.438184 0.155952 O\n0.237608 0.561815 0.844047 O\n",
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{
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"structure_string": "Mn2 P2 O8\n1.0\n-4.994958 0.049774 0.033184\n1.449670 4.863421 -0.010497\n-0.125788 -1.178794 -6.051149\nMn P O\n2 2 8\ndirect\n0.133186 0.732004 0.702128 Mn\n0.866814 0.267996 0.297873 Mn\n0.708493 0.145580 0.786169 P\n0.291508 0.854420 0.213832 P\n0.395678 0.077270 0.711958 O\n0.802443 0.882359 0.755809 O\n0.877009 0.347838 0.631225 O\n0.749918 0.316068 0.023314 O\n0.197557 0.117641 0.244193 O\n0.250083 0.683932 0.976687 O\n0.122992 0.652162 0.368777 O\n0.604322 0.922730 0.288043 O\n",
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{
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"structure_string": "C6 F12\n1.0\n5.601302 -0.051290 -1.809976\n-0.637116 6.131325 -0.284253\n0.099193 -0.030634 6.388834\nC F\n6 12\ndirect\n0.551758 0.826820 0.771451 C\n0.448240 0.173181 0.228548 C\n0.343696 0.740844 0.629173 C\n0.656303 0.259157 0.370826 C\n0.248998 0.290056 0.099917 C\n0.751000 0.709945 0.900082 C\n0.275070 0.529446 0.578241 F\n0.182067 0.862951 0.522585 F\n0.598467 0.047385 0.807255 F\n0.049000 0.247211 0.165126 F\n0.185039 0.223269 0.882452 F\n0.814960 0.776732 0.117547 F\n0.950999 0.752790 0.834874 F\n0.817931 0.137050 0.477414 F\n0.724929 0.470555 0.421758 F\n0.691992 0.490441 0.876781 F\n0.308006 0.509561 0.123218 F\n0.401532 0.952617 0.192744 F\n",
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{
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"updated_at": "2022-09-04T14:35:43.123869Z",
"structure_string": "As2 S6 Cl6 F12\n1.0\n7.006385 -0.178899 2.746323\n3.075618 6.994685 1.171989\n-0.065731 0.182721 9.922130\nAs S Cl F\n2 6 6 12\ndirect\n0.954187 0.740301 0.254116 As\n0.045812 0.259700 0.745884 As\n0.523625 0.302263 0.392267 S\n0.737611 0.834589 0.927414 S\n0.262389 0.165411 0.072586 S\n0.476375 0.697738 0.607733 S\n0.488122 0.236415 0.973165 S\n0.511878 0.763586 0.026835 S\n0.661083 0.278803 0.534382 Cl\n0.201901 0.159781 0.296316 Cl\n0.798099 0.840219 0.703684 Cl\n0.724828 0.323069 0.200916 Cl\n0.275171 0.676931 0.799084 Cl\n0.338917 0.721197 0.465618 Cl\n0.793418 0.399592 0.739521 F\n0.054104 0.888145 0.119063 F\n0.945896 0.111856 0.880936 F\n0.917922 0.885765 0.389962 F\n0.082077 0.114235 0.610038 F\n0.852861 0.591726 0.389001 F\n0.147139 0.408275 0.610999 F\n0.006852 0.406200 0.882072 F\n0.297073 0.119001 0.752087 F\n0.206581 0.600409 0.260478 F\n-0.006852 0.593801 0.117928 F\n0.702926 0.881000 0.247913 F\n",
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{
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"created_at": "2022-09-04T14:35:43.116032Z",
"updated_at": "2022-09-04T14:35:43.116054Z",
"structure_string": "K8 P8 H8 O28\n1.0\n8.004307 -0.000688 -0.790269\n0.066645 8.084261 -1.066224\n-0.021036 -0.010180 11.188367\nK P H O\n8 8 8 28\ndirect\n0.747805 0.297405 0.945862 K\n0.252195 0.702595 0.054138 K\n0.287426 0.121869 0.929215 K\n0.712575 0.878131 0.070785 K\n0.388744 0.297629 0.567299 K\n0.611256 0.702371 0.432702 K\n0.175317 0.781647 0.548418 K\n0.824683 0.218353 0.451583 K\n0.524526 0.287834 0.217723 P\n0.475474 0.712166 0.782278 P\n0.215156 0.459438 0.286719 P\n0.784845 0.540562 0.713282 P\n0.375825 0.994115 0.297186 P\n0.945721 0.860633 0.804288 P\n0.624175 0.005885 0.702814 P\n0.054279 0.139367 0.195713 P\n0.923142 0.884612 0.333903 H\n0.975211 0.701269 0.318817 H\n0.024789 0.298731 0.681184 H\n0.076859 0.115388 0.666098 H\n0.096881 0.439841 0.862649 H\n0.733245 0.519091 0.178788 H\n0.266756 0.480908 0.821212 H\n0.903120 0.560159 0.137352 H\n0.896719 0.423689 0.777771 O\n0.781953 0.565519 0.112624 O\n0.218047 0.434481 0.887377 O\n0.348427 0.388190 0.192016 O\n0.651574 0.611809 0.807985 O\n0.479405 0.170109 0.316959 O\n0.520595 0.829890 0.683041 O\n0.553459 0.187966 0.099692 O\n0.446542 0.812033 0.900308 O\n0.653536 0.405645 0.283656 O\n0.346464 0.594354 0.716345 O\n0.103281 0.576311 0.222230 O\n0.300517 0.518612 0.409118 O\n0.227338 0.029268 0.191701 O\n0.111418 0.293964 0.300157 O\n0.888582 0.706036 0.699844 O\n0.019393 0.193208 0.073522 O\n0.980608 0.806792 0.926478 O\n0.925017 0.048442 0.248216 O\n0.074983 0.951558 0.751785 O\n0.479551 0.858226 0.238208 O\n0.520450 0.141774 0.761793 O\n0.311072 0.983103 0.416067 O\n0.688928 0.016897 0.583934 O\n0.083279 0.216617 0.626635 O\n0.772663 0.970732 0.808299 O\n0.699483 0.481388 0.590883 O\n0.916721 0.783382 0.373365 O\n",
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{
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"structure_string": "Au1 O2 F6\n1.0\n5.061819 -0.217211 0.119832\n0.203072 5.162006 -0.158917\n1.280934 0.785156 4.538254\nAu O F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.441359 0.524566 0.617318 O\n0.558641 0.475436 0.382680 O\n0.314822 0.193452 0.033880 F\n0.685177 0.806550 0.966118 F\n0.102335 0.674824 0.189424 F\n0.897665 0.325178 0.810574 F\n0.225421 0.931205 0.620311 F\n0.774578 0.068797 0.379687 F\n",
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{
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"updated_at": "2022-09-04T14:35:43.247524Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n6.647830 -0.064934 -2.809800\n-0.044925 4.526417 3.397631\n0.028845 -4.466036 3.295044\nCa Si Sn O\n2 2 2 10\ndirect\n0.781296 0.829742 0.151371 Ca\n0.218702 0.170257 0.848628 Ca\n0.252088 0.822539 0.187002 Si\n0.747910 0.177460 0.812997 Si\n0.499999 0.499999 0.499999 Sn\n-0.000001 0.499999 0.499999 Sn\n0.248907 0.414866 0.595601 O\n0.751091 0.585133 0.404398 O\n0.073138 0.750976 0.903986 O\n0.926861 0.249023 0.096013 O\n0.403970 0.112210 0.230449 O\n0.596029 0.887789 0.769549 O\n0.627682 0.390749 0.818408 O\n0.372316 0.609250 0.181590 O\n0.865726 0.166911 0.585713 O\n0.134272 0.833088 0.414285 O\n",
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{
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"structure_string": "Ta2 Te4 Cl12\n1.0\n6.394025 -0.339369 -0.007162\n0.375942 7.518115 0.034682\n2.479977 1.839392 10.652916\nTa Te Cl\n2 4 12\ndirect\n0.786231 0.328994 0.810463 Ta\n0.213770 0.671005 0.189537 Ta\n0.257436 0.153860 0.494545 Te\n0.742565 0.846139 0.505456 Te\n0.380501 0.903803 0.674221 Te\n0.619500 0.096196 0.325780 Te\n0.446998 0.188744 0.893394 Cl\n0.553003 0.811255 0.106607 Cl\n0.720130 0.366860 0.602478 Cl\n0.279871 0.633139 0.397522 Cl\n0.864210 0.542377 0.281195 Cl\n0.920865 0.036059 0.780772 Cl\n0.079135 0.963940 0.219229 Cl\n0.343728 0.380437 0.173061 Cl\n0.131689 0.711492 -0.008117 Cl\n0.868311 0.288507 0.008117 Cl\n0.135791 0.457622 0.718805 Cl\n0.656273 0.619561 0.826939 Cl\n",
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"structure_string": "La2 B4 Cl2 O8\n1.0\n4.257664 0.001656 0.055199\n2.035360 6.257138 0.908575\n-0.001792 0.001461 8.154298\nLa B Cl O\n2 4 2 8\ndirect\n0.213967 0.030638 0.222506 La\n0.786033 0.969363 0.777494 La\n0.166131 0.350616 0.853124 B\n0.437431 0.436238 0.193654 B\n0.833868 0.649385 0.146875 B\n0.562568 0.563763 0.806346 B\n0.145245 0.205318 0.541713 Cl\n0.854754 0.794683 0.458286 Cl\n0.900185 0.536031 0.823893 O\n0.477249 0.375686 0.818774 O\n0.635213 0.235332 0.209418 O\n0.522750 0.624315 0.181226 O\n0.364786 0.764668 0.790581 O\n0.099814 0.463969 0.176106 O\n0.838081 0.845402 0.079647 O\n0.161918 0.154598 0.920353 O\n",
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"structure_string": "Li6 Cr2 Si2 O10\n1.0\n5.029105 0.013863 0.005660\n1.620660 5.457082 -0.003010\n1.497587 1.083066 5.913097\nLi Cr Si O\n6 2 2 10\ndirect\n0.508147 0.247001 0.996175 Li\n0.306001 0.446060 0.398208 Li\n0.314869 0.947784 0.394776 Li\n0.685130 0.052216 0.605225 Li\n0.693999 0.553940 0.601793 Li\n0.491852 0.752998 0.003826 Li\n0.899742 0.345522 0.214728 Cr\n0.100258 0.654477 0.785273 Cr\n0.102666 0.151497 0.784512 Si\n0.897334 0.848502 0.215488 Si\n0.355266 0.333747 0.717694 O\n0.642077 0.122977 0.284768 O\n0.644733 0.666253 0.282307 O\n0.159723 0.045518 0.093973 O\n0.002092 0.756151 0.477293 O\n0.161746 0.576234 0.105682 O\n0.838253 0.423766 0.894319 O\n0.997907 0.243849 0.522708 O\n0.840276 0.954481 0.906027 O\n0.357922 0.877022 0.715233 O\n",
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"created_at": "2022-09-04T14:35:44.594796Z",
"updated_at": "2022-09-04T14:35:44.594810Z",
"structure_string": "Re2 F14\n1.0\n2.762214 4.277620 -0.130916\n-2.722357 4.304924 0.275508\n-0.055720 -0.083073 9.191508\nRe F\n2 14\ndirect\n0.871263 0.857321 0.753335 Re\n0.128736 0.142680 0.246665 Re\n0.575677 0.164978 0.647726 F\n0.424322 0.835023 0.352274 F\n0.166859 0.564756 0.866543 F\n0.833140 0.435245 0.133457 F\n0.721991 0.058034 0.920610 F\n0.278008 0.941967 0.079390 F\n0.149860 0.790354 0.611703 F\n0.850138 0.209647 0.388297 F\n0.633442 0.694924 0.836511 F\n0.366557 0.305078 0.163489 F\n0.799802 0.632970 0.612550 F\n0.200196 0.367031 0.387450 F\n0.055329 0.108469 0.783072 F\n0.944669 0.891532 0.216928 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Re",
"F"
],
"chemical_system": "F-Re",
"density": 4.901603605195961,
"density_atomic": 0.0739812862172707,
"volume": 216.27090874049782,
"volume_molar": 8.140086592052452,
"formula_full": "Re2 F14",
"formula_reduced": "ReF7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.5993362471874999,
"spacegroup": 2
}
]
}