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{
"id": "jvasp-57175",
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"structure_string": "Na2 Mg5 P4 O16\n1.0\n5.188448 -0.000666 -0.004768\n-1.648044 7.780146 0.023832\n-0.054882 -2.939399 7.588866\nNa Mg P O\n2 5 4 16\ndirect\n0.437748 0.966139 0.703265 Na\n0.562253 0.033860 0.296735 Na\n0.092936 0.254796 0.781039 Mg\n0.637451 0.406710 0.672008 Mg\n0.907066 0.745203 0.218960 Mg\n0.000000 0.000000 0.000000 Mg\n0.362551 0.593289 0.327992 Mg\n0.381715 0.698028 0.969299 P\n0.618286 0.301972 0.030701 P\n0.868541 0.788508 0.570449 P\n0.131460 0.211492 0.429551 P\n0.264918 0.369845 0.376490 O\n0.115242 0.755197 0.469142 O\n0.657628 0.493757 0.176681 O\n0.757472 0.326328 0.866827 O\n0.342373 0.506243 0.823319 O\n0.242530 0.673672 0.133173 O\n0.740982 0.169637 0.087341 O\n0.317538 0.217458 0.969605 O\n0.069412 0.028555 0.266098 O\n0.930589 0.971445 0.733902 O\n0.682464 0.782542 0.030395 O\n0.884760 0.244802 0.530858 O\n0.327303 0.184324 0.562840 O\n0.259020 0.830362 0.912659 O\n0.672698 0.815675 0.437160 O\n0.735084 0.630155 0.623510 O\n",
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{
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{
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{
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"structure_string": "Na8 Bi4 O10\n1.0\n4.982387 0.012879 0.004174\n2.495601 8.507439 -0.006439\n2.402365 2.978944 8.170097\nNa Bi O\n8 4 10\ndirect\n0.079773 0.797103 0.547550 Na\n0.588138 0.006014 0.325787 Na\n0.249934 0.380851 0.624030 Na\n0.908365 0.702484 0.960623 Na\n0.091637 0.297515 0.039376 Na\n0.750067 0.619149 0.375969 Na\n0.411863 0.993985 0.674213 Na\n0.920228 0.202897 0.452450 Na\n0.239379 0.874414 0.131838 Bi\n0.581516 0.561814 0.767157 Bi\n0.760623 0.125585 0.868162 Bi\n0.418485 0.438185 0.232843 Bi\n0.750571 0.381046 0.642415 O\n0.149131 0.545211 0.794470 O\n0.249430 0.618954 0.357584 O\n0.888103 0.973529 0.725091 O\n0.416621 0.223651 0.440434 O\n0.196644 0.121589 0.880981 O\n0.803357 0.878411 0.119018 O\n0.583381 0.776349 0.559565 O\n0.111898 0.026471 0.274909 O\n0.850870 0.454788 0.205529 O\n",
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{
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"structure_string": "Al4 H12 O12\n1.0\n-4.271626 2.301107 4.737010\n4.447331 -2.393977 5.431589\n4.209207 2.498453 -6.446661\nAl H O\n4 12 12\ndirect\n0.472360 0.835363 0.303943 Al\n0.527703 0.164634 0.696076 Al\n-0.008911 0.670387 0.653933 Al\n0.008973 0.329610 0.346086 Al\n0.810101 0.598165 0.827051 H\n0.189960 0.401831 0.172968 H\n0.677155 0.908544 0.166937 H\n0.634985 0.829603 0.689313 H\n0.365079 0.170394 0.310707 H\n0.322907 0.091452 0.833082 H\n0.172615 0.714630 0.475048 H\n0.398875 0.465209 0.075101 H\n0.601188 0.534788 0.924919 H\n0.930147 0.943948 0.126401 H\n0.069916 0.056049 0.873618 H\n0.827448 0.285367 0.524971 H\n0.526800 0.189021 0.930496 O\n0.473264 0.810977 0.069524 O\n0.453140 0.867258 0.538988 O\n0.546923 0.132739 0.461031 O\n0.956914 0.388541 0.555356 O\n0.520013 0.438021 0.742315 O\n0.480050 0.561976 0.257704 O\n0.021821 0.057895 0.309677 O\n0.978243 0.942102 0.690343 O\n0.029666 0.283215 0.103583 O\n0.043150 0.611456 0.444664 O\n0.970399 0.716784 0.896437 O\n",
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"structure_string": "Te6 Se2 O16\n1.0\n4.845523 -0.013418 0.950107\n2.169696 6.357421 1.474276\n0.078411 0.017733 11.615016\nTe Se O\n6 2 16\ndirect\n0.145127 0.871143 0.301028 Te\n0.897616 0.537669 0.190324 Te\n0.102385 0.462330 0.809677 Te\n0.493285 0.260097 0.429863 Te\n0.506716 0.739902 0.570138 Te\n0.854873 0.128856 0.698974 Te\n0.647541 0.172151 0.086195 Se\n0.352459 0.827848 0.913806 Se\n0.071994 0.053449 0.861849 O\n0.928006 0.946550 0.138152 O\n0.165850 0.683789 0.681796 O\n0.834150 0.316210 0.318205 O\n0.507845 0.292159 0.808518 O\n0.257854 0.030782 0.563978 O\n0.742146 0.969217 0.436023 O\n0.361358 0.688363 0.440900 O\n0.638642 0.311636 0.559101 O\n0.405432 0.220172 0.213956 O\n0.594568 0.779827 0.786045 O\n0.814474 0.364378 0.062543 O\n0.185526 0.635621 0.937458 O\n0.492156 0.707840 0.191483 O\n0.992998 0.638300 0.328018 O\n0.007002 0.361699 0.671983 O\n",
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"structure_string": "Na6 Co2 O6\n1.0\n-5.724454 0.005735 -0.002896\n0.468110 5.866527 -0.004546\n-0.086235 -2.728262 -5.734391\nNa Co O\n6 2 6\ndirect\n0.563334 0.257434 0.257093 Na\n0.436666 0.742566 0.742909 Na\n0.058984 0.228276 0.443287 Na\n0.941017 0.771725 0.556714 Na\n0.855816 0.764527 0.020084 Na\n0.144185 0.235474 0.979918 Na\n0.361515 0.806733 0.307661 Co\n0.638485 0.193268 0.692340 Co\n0.255586 0.528449 0.346761 O\n0.744414 0.471551 0.653240 O\n0.244810 0.904584 0.097561 O\n0.755190 0.095416 0.902440 O\n0.306680 0.076916 0.625459 O\n0.693320 0.923083 0.374542 O\n",
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{
"id": "jvasp-25619",
"created_at": "2022-09-04T14:37:39.943762Z",
"updated_at": "2022-09-04T14:37:39.943793Z",
"structure_string": "K2 Sn2 S2 O8 F2\n1.0\n6.045359 -0.007108 0.036065\n-2.379128 6.711920 0.004350\n-1.512703 -2.812699 6.398006\nK Sn S O F\n2 2 2 8 2\ndirect\n0.690080 0.338738 0.130603 K\n0.309921 0.661262 0.869399 K\n0.877854 0.945924 0.707507 Sn\n0.122146 0.054076 0.292495 Sn\n0.672517 0.357275 0.656633 S\n0.327484 0.642725 0.343368 S\n0.522335 0.645391 0.249513 O\n0.477666 0.354609 0.750489 O\n0.182760 0.423810 0.335821 O\n0.146647 0.706139 0.230838 O\n0.553711 0.198767 0.431606 O\n0.446290 0.801233 0.568396 O\n0.817241 0.576190 0.664181 O\n0.853353 0.293861 0.769164 O\n0.233168 0.025319 0.024098 F\n0.766832 0.974681 0.975904 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"K",
"Sn",
"S",
"O",
"F"
],
"chemical_system": "F-K-O-S-Sn",
"density": 3.4830699578230577,
"density_atomic": 0.06149621763738624,
"volume": 260.1786030865238,
"volume_molar": 9.792701065795107,
"formula_full": "K2 Sn2 S2 O8 F2",
"formula_reduced": "KSnSO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.3479642478125,
"spacegroup": 2
}
]
}