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{
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{
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{
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{
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"structure_string": "K2 Ca4 Be4 Al2 Si24 O60\n1.0\n5.242441 -9.074149 0.000000\n5.242441 9.074149 0.000000\n0.000000 0.000000 14.094663\nK Ca Be Al Si O\n2 4 4 2 24 60\ndirect\n0.000000 0.000000 0.750180 K\n0.000000 0.000000 0.250180 K\n0.325349 0.649923 0.249858 Ca\n0.350077 0.674651 0.749858 Ca\n0.674651 0.350077 0.249858 Ca\n0.649923 0.325349 0.749858 Ca\n0.500000 0.000000 0.749357 Be\n0.000000 0.500000 0.249357 Be\n0.500000 0.500000 0.250303 Be\n0.500000 0.500000 0.750303 Be\n0.500000 0.000000 0.250328 Al\n0.000000 0.500000 0.750328 Al\n0.259496 0.343453 0.611595 Si\n0.254867 0.337747 0.389186 Si\n0.082125 0.334850 0.891946 Si\n0.082156 0.334761 0.112856 Si\n0.656547 0.740504 0.111595 Si\n0.662253 0.745133 0.889186 Si\n0.665150 0.917875 0.391946 Si\n0.665239 0.917844 0.612856 Si\n0.745668 0.082217 0.107799 Si\n0.741082 0.083313 0.886578 Si\n0.082217 0.745668 0.607799 Si\n0.083313 0.741082 0.386578 Si\n0.917783 0.254332 0.607799 Si\n0.916687 0.258918 0.386578 Si\n0.254332 0.917783 0.107799 Si\n0.258918 0.916687 0.886578 Si\n0.334850 0.082125 0.391946 Si\n0.334761 0.082156 0.612856 Si\n0.343453 0.259496 0.111595 Si\n0.337747 0.254867 0.889186 Si\n0.917844 0.665239 0.112856 Si\n0.917875 0.665150 0.891946 Si\n0.740504 0.656547 0.611595 Si\n0.745133 0.662253 0.389186 Si\n0.196779 0.273791 0.132142 O\n0.190228 0.268535 0.870430 O\n0.293133 0.390091 0.499793 O\n0.084472 0.288863 0.631992 O\n0.079187 0.276567 0.368879 O\n0.358571 0.469046 0.318182 O\n0.361970 0.476856 0.681740 O\n0.095287 0.386113 0.001911 O\n0.523144 0.638030 0.181740 O\n0.530954 0.641429 0.818182 O\n0.609909 0.706867 0.999793 O\n0.123046 0.475233 0.822985 O\n0.110068 0.467544 0.182400 O\n0.726209 0.803221 0.632142 O\n0.731465 0.809772 0.370430 O\n0.711137 0.915528 0.131992 O\n0.723433 0.920813 0.868879 O\n0.115081 0.638634 0.317121 O\n0.613887 0.904713 0.501911 O\n0.123644 0.647411 0.677668 O\n0.524767 0.876954 0.322985 O\n0.532456 0.889932 0.682400 O\n0.798814 0.083411 0.365812 O\n0.812351 0.079560 0.630727 O\n0.100035 0.708797 0.498312 O\n0.352589 0.876356 0.177668 O\n0.361366 0.884919 0.817121 O\n0.708797 0.100035 0.998312 O\n0.920440 0.187649 0.130727 O\n0.916589 0.201186 0.865812 O\n0.083411 0.798814 0.865812 O\n0.079560 0.812351 0.130727 O\n0.291203 0.899965 0.998312 O\n0.647411 0.123644 0.177668 O\n0.638634 0.115081 0.817121 O\n0.899965 0.291203 0.498312 O\n0.201186 0.916589 0.365812 O\n0.187649 0.920440 0.630727 O\n0.475233 0.123046 0.322985 O\n0.467544 0.110068 0.682400 O\n0.884919 0.361366 0.317121 O\n0.386113 0.095287 0.501911 O\n0.876356 0.352589 0.677668 O\n0.288863 0.084472 0.131992 O\n0.276567 0.079187 0.868879 O\n0.268535 0.190228 0.370430 O\n0.273791 0.196779 0.632142 O\n0.889932 0.532456 0.182400 O\n0.876954 0.524767 0.822985 O\n0.390091 0.293133 0.999793 O\n0.476856 0.361970 0.181740 O\n0.469046 0.358571 0.818182 O\n0.904713 0.613887 0.001911 O\n0.641429 0.530954 0.318182 O\n0.638030 0.523144 0.681740 O\n0.915528 0.711137 0.631992 O\n0.920813 0.723433 0.368879 O\n0.706867 0.609909 0.499793 O\n0.803221 0.726209 0.132142 O\n0.809772 0.731465 0.870430 O\n",
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{
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"created_at": "2022-09-04T14:39:24.566636Z",
"structure_string": "Al40 O60\n1.0\n10.407909 -0.090054 -0.097592\n-0.088275 10.310454 -0.298999\n-0.099726 -0.312462 10.477937\nAl O\n40 60\ndirect\n0.254051 0.439152 0.284411 Al\n0.227290 0.035629 0.403343 Al\n0.492443 0.723548 0.638067 Al\n0.547437 0.865458 0.916231 Al\n0.256089 0.897668 0.603693 Al\n0.067262 0.287149 0.812391 Al\n0.628973 0.138571 0.761222 Al\n0.236002 0.941328 0.931796 Al\n0.463741 0.594484 0.857301 Al\n0.755444 0.613731 0.511078 Al\n0.496485 0.924853 0.427827 Al\n0.758616 0.327868 0.299665 Al\n0.816034 0.862312 0.396801 Al\n0.343709 0.702538 0.235598 Al\n0.149273 0.656860 0.475982 Al\n0.218252 0.155330 0.147490 Al\n0.797474 0.385890 0.054360 Al\n0.662114 0.395661 0.569854 Al\n0.687094 0.102052 0.506146 Al\n0.489641 0.247675 0.393149 Al\n0.965373 0.069518 0.332098 Al\n0.965719 0.080811 0.014662 Al\n0.706398 0.911080 0.141389 Al\n0.406205 0.967095 0.143379 Al\n0.110233 0.336841 0.562749 Al\n0.035023 0.290751 0.261465 Al\n0.910910 0.064177 0.643387 Al\n0.497539 0.438377 0.137569 Al\n0.477484 0.542285 0.416147 Al\n0.639090 0.664760 0.145326 Al\n0.246850 0.456740 0.002123 Al\n0.740480 0.565735 0.818013 Al\n0.213237 0.609730 0.731288 Al\n0.927374 0.578765 0.214108 Al\n0.301248 0.140730 0.714815 Al\n0.982674 0.587011 0.928579 Al\n0.503247 0.328851 0.871495 Al\n0.071136 0.785837 0.209829 Al\n0.691203 0.119566 0.013890 Al\n0.984916 0.820105 0.824644 Al\n0.958426 0.899613 0.282662 O\n0.303430 0.070223 0.033473 O\n0.742189 0.042801 0.671042 O\n0.583822 0.653168 0.510387 O\n0.395984 0.354988 0.002946 O\n0.265348 0.068512 0.565020 O\n0.209817 0.288021 0.708668 O\n0.754117 0.526832 0.652345 O\n0.818002 0.991963 0.052999 O\n0.561945 0.735103 0.797282 O\n0.455904 0.197906 0.760323 O\n0.103626 0.148750 0.401564 O\n0.984140 0.935686 0.710518 O\n0.501602 0.398223 0.501350 O\n0.580940 0.034859 0.133904 O\n0.731655 0.792176 0.252543 O\n0.662901 0.935409 0.439989 O\n0.771697 0.563137 0.144951 O\n0.089672 0.680901 0.833360 O\n0.413714 0.360577 0.281663 O\n0.840996 0.468856 0.914590 O\n0.272231 0.976751 0.772267 O\n0.299968 0.559973 0.884025 O\n0.843035 0.217863 0.031863 O\n0.201198 0.868807 0.430173 O\n0.186951 0.743746 0.624092 O\n0.429665 0.859849 0.569371 O\n0.181989 0.323234 0.160901 O\n0.089356 0.433525 0.920215 O\n0.383637 0.607474 0.683347 O\n0.656920 0.220170 0.377994 O\n0.575485 0.470749 0.805038 O\n0.307879 0.598855 0.391024 O\n0.066824 0.159611 0.908133 O\n0.634696 0.792933 0.036027 O\n0.230214 0.811755 0.172649 O\n0.532499 0.569320 0.026473 O\n0.126211 0.511483 0.600501 O\n0.051314 0.114024 0.168415 O\n0.283512 0.546088 0.153810 O\n0.390323 0.859583 0.982433 O\n0.888058 0.220424 0.316053 O\n0.004042 0.661844 0.091165 O\n0.645594 0.250498 0.909626 O\n0.051030 0.649337 0.326871 O\n0.448732 0.850062 0.272921 O\n0.747344 0.458433 0.422301 O\n0.484884 0.096163 0.465710 O\n0.927671 0.408046 0.196021 O\n0.860344 0.735301 0.487472 O\n0.131185 0.383466 0.390853 O\n0.854661 0.700184 0.853192 O\n0.517050 0.592411 0.257805 O\n0.873591 0.033606 0.472291 O\n0.653833 0.348893 0.156621 O\n0.063845 0.916281 0.961971 O\n0.979826 0.241794 0.656221 O\n0.668863 0.245158 0.627954 O\n0.318465 0.083212 0.268116 O\n0.612441 0.014578 0.878972 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.014713997579264,
"density_atomic": 0.08902905372216453,
"volume": 1123.2288317033315,
"volume_molar": 6.764242130207813,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -762.26904228,
"energy_per_atom": -7.6226904228,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -721.04904228,
"band_gap": 3.4465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.785000Z",
"spacegroup": 1
}
]
}