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{
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"structure_string": "Rh6 Se16\n1.0\n0.000000 6.038465 0.006282\n6.042754 0.000000 0.000000\n0.000000 -5.892413 -12.117721\nRh Se\n6 16\ndirect\n0.257545 0.985376 0.251013 Rh\n0.742455 0.014623 0.748987 Rh\n0.500000 0.000000 0.000000 Rh\n0.742455 0.485377 0.248987 Rh\n0.257545 0.514623 0.751013 Rh\n0.500000 0.500000 0.500000 Rh\n0.808576 0.875064 0.191353 Se\n0.824961 0.886762 0.939891 Se\n0.808576 0.624935 0.691352 Se\n0.824961 0.613237 0.439891 Se\n0.323865 0.619812 0.943603 Se\n0.308378 0.607929 0.187646 Se\n0.191423 0.375064 0.308648 Se\n0.676135 0.380187 0.056397 Se\n0.691622 0.392071 0.812354 Se\n0.308378 0.892070 0.687646 Se\n0.676136 0.119813 0.556397 Se\n0.175038 0.113237 0.060109 Se\n0.691622 0.107929 0.312354 Se\n0.191424 0.124936 0.808648 Se\n0.175039 0.386762 0.560109 Se\n0.323864 0.880187 0.443604 Se\n",
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"structure_string": "Ca6 B4 O12\n1.0\n6.340843 -0.029365 0.471532\n0.435592 6.325931 0.471532\n-0.031603 -0.029365 6.358273\nCa B O\n6 4 12\ndirect\n0.608654 0.891345 0.249999 Ca\n0.891346 0.249999 0.608653 Ca\n0.391346 0.108653 0.750000 Ca\n0.750000 0.391345 0.108654 Ca\n0.108654 0.749999 0.391346 Ca\n0.250000 0.608653 0.891345 Ca\n0.382211 0.382210 0.382210 B\n0.117789 0.117789 0.117789 B\n0.882211 0.882209 0.882210 B\n0.617789 0.617788 0.617789 B\n0.781532 0.602092 0.462018 O\n0.462018 0.781531 0.602093 O\n0.602093 0.462017 0.781532 O\n0.718468 0.037980 0.897906 O\n0.102094 0.281531 0.962018 O\n0.962018 0.102092 0.281532 O\n0.537982 0.218467 0.397906 O\n0.397906 0.537981 0.218467 O\n0.218468 0.397906 0.537981 O\n0.897906 0.718467 0.037981 O\n0.037982 0.897906 0.718467 O\n0.281532 0.962018 0.102093 O\n",
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{
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"created_at": "2022-09-04T14:37:32.003521Z",
"updated_at": "2022-09-04T14:37:32.003544Z",
"structure_string": "Ni2 W4 O16\n1.0\n0.000000 4.896652 -0.033209\n5.639928 0.000000 0.000000\n0.000000 -4.800476 -8.845807\nNi W O\n2 4 16\ndirect\n-0.000000 0.661954 0.250000 Ni\n-0.000000 0.338046 0.750000 Ni\n0.743645 0.811614 0.510627 W\n0.256355 0.811614 0.989374 W\n0.256355 0.188386 0.489373 W\n0.743645 0.188386 0.010627 W\n0.449745 0.887230 0.881319 O\n0.550254 0.112770 0.118681 O\n0.011328 0.580826 0.625437 O\n-0.011329 0.580826 0.874564 O\n-0.011328 0.419174 0.374563 O\n0.011328 0.419174 0.125437 O\n0.028113 0.892417 0.111135 O\n0.028113 0.107584 0.611135 O\n0.971886 0.107584 0.888866 O\n0.449746 0.112770 0.381319 O\n0.569989 0.354864 0.639345 O\n0.430010 0.354864 0.860656 O\n0.430011 0.645136 0.360656 O\n0.569989 0.645136 0.139345 O\n0.971886 0.892417 0.388866 O\n0.550254 0.887230 0.618681 O\n",
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{
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"created_at": "2022-09-04T14:37:09.392729Z",
"updated_at": "2022-09-04T14:37:09.392748Z",
"structure_string": "Rb8 Pb2 Br12\n1.0\n9.398571 0.014615 0.073483\n0.073025 9.398299 0.073483\n0.014706 0.014615 9.398847\nRb Pb Br\n8 2 12\ndirect\n0.633285 0.866716 0.250000 Rb\n0.250001 0.633285 0.866715 Rb\n0.866715 0.250001 0.633285 Rb\n0.366716 0.133285 0.750000 Rb\n0.750000 0.366716 0.133285 Rb\n0.133285 0.750000 0.366715 Rb\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500001 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.940809 0.072770 0.308498 Br\n0.572769 0.440810 0.808498 Br\n0.191502 0.427231 0.559191 Br\n0.559191 0.191502 0.427231 Br\n0.427231 0.559191 0.191501 Br\n0.927231 0.691502 0.059190 Br\n0.059191 0.927232 0.691502 Br\n0.691502 0.059192 0.927231 Br\n0.808499 0.572770 0.440809 Br\n0.440810 0.808499 0.572769 Br\n0.308499 0.940810 0.072769 Br\n0.072769 0.308499 0.940810 Br\n",
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{
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"created_at": "2022-09-04T14:37:07.834861Z",
"updated_at": "2022-09-04T14:37:07.834870Z",
"structure_string": "Ba2 Re2 H18\n1.0\n2.598553 -4.500827 -0.000000\n2.598553 4.500827 0.000000\n-0.000000 0.000000 9.721414\nBa Re H\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666667 0.750000 Re\n0.666667 0.333332 0.250000 Re\n0.530739 0.469260 0.125468 H\n0.469260 0.938520 0.874531 H\n0.061478 0.530739 0.874531 H\n0.938520 0.469260 0.374531 H\n0.530739 0.061478 0.374531 H\n0.469260 0.530739 0.874531 H\n0.853114 0.146885 0.250000 H\n0.146886 0.293772 0.750000 H\n0.293772 0.146886 0.250000 H\n0.530739 0.061478 0.125468 H\n0.853113 0.706227 0.250000 H\n0.146885 0.853114 0.750000 H\n0.938520 0.469260 0.125468 H\n0.061478 0.530739 0.625468 H\n0.469260 0.530739 0.625468 H\n0.469260 0.938520 0.625468 H\n0.706227 0.853113 0.750000 H\n0.530739 0.469260 0.374531 H\n",
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{
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"created_at": "2022-09-04T14:37:16.801456Z",
"updated_at": "2022-09-04T14:37:16.801476Z",
"structure_string": "Al4 Cu6 Se12\n1.0\n4.965327 0.000000 -2.270873\n-1.038576 4.855495 -2.270873\n0.264988 0.327662 20.270951\nAl Cu Se\n4 6 12\ndirect\n0.760906 0.260906 0.507270 Al\n0.739095 0.239094 0.826063 Al\n0.510905 0.510906 0.007270 Al\n0.489095 0.489095 0.326063 Al\n0.250000 0.750001 0.166667 Cu\n0.256263 0.756264 0.504176 Cu\n0.243736 0.743737 0.829157 Cu\n0.006264 0.006264 0.004176 Cu\n0.993737 0.993737 0.329158 Cu\n0.000000 -0.000000 0.666667 Cu\n0.871952 0.902705 0.089626 Se\n0.625001 0.124860 0.916667 Se\n0.616176 0.146928 0.589626 Se\n0.633825 0.128048 0.243707 Se\n0.125000 0.625140 0.916667 Se\n0.396928 0.366176 0.089626 Se\n0.097295 0.603072 0.243707 Se\n0.378048 0.383825 0.743707 Se\n0.374860 0.375000 0.416667 Se\n0.875140 0.875001 0.416667 Se\n0.152704 0.621952 0.589626 Se\n0.853072 0.847296 0.743707 Se\n",
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{
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"created_at": "2022-09-04T14:37:10.668346Z",
"updated_at": "2022-09-04T14:37:10.668373Z",
"structure_string": "Cd8 O2 F12\n1.0\n7.584569 0.000000 0.000000\n0.000000 7.584569 -0.000000\n-0.000000 0.000000 5.482510\nCd O F\n8 2 12\ndirect\n0.251231 0.000000 0.302638 Cd\n0.500000 0.248769 0.802638 Cd\n0.500000 0.751231 0.802638 Cd\n0.748769 0.000000 0.302638 Cd\n0.248769 0.500000 0.197362 Cd\n0.751231 0.500000 0.197362 Cd\n0.000000 0.251231 0.697362 Cd\n0.000000 0.748769 0.697362 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.075804 F\n0.500000 0.000000 0.575804 F\n0.287768 0.287768 0.500000 F\n0.787768 0.212232 0.000000 F\n0.212232 0.787768 0.000000 F\n0.787768 0.787768 0.000000 F\n0.212232 0.212232 0.000000 F\n0.712232 0.287768 0.500000 F\n0.287768 0.712232 0.500000 F\n0.000000 0.500000 0.924196 F\n0.712232 0.712232 0.500000 F\n0.000000 0.500000 0.424196 F\n",
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{
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"created_at": "2022-09-04T14:37:15.968851Z",
"updated_at": "2022-09-04T14:37:15.968861Z",
"structure_string": "Rh6 Se16\n1.0\n0.000000 6.038469 0.006352\n6.042638 0.000000 0.000000\n0.000000 -5.892559 -12.118017\nRh Se\n6 16\ndirect\n0.257536 0.985340 0.251009 Rh\n0.742464 0.014661 0.748991 Rh\n0.500000 0.000000 0.000000 Rh\n0.742464 0.485339 0.248991 Rh\n0.257536 0.514661 0.751010 Rh\n0.500000 0.500000 0.500000 Rh\n0.808577 0.875029 0.191358 Se\n0.824948 0.886781 0.939888 Se\n0.808577 0.624971 0.691358 Se\n0.824948 0.613219 0.439888 Se\n0.323867 0.619817 0.943606 Se\n0.308391 0.607906 0.187642 Se\n0.191423 0.375029 0.308642 Se\n0.676133 0.380183 0.056394 Se\n0.691610 0.392094 0.812358 Se\n0.308391 0.892094 0.687643 Se\n0.676133 0.119817 0.556394 Se\n0.175053 0.113219 0.060112 Se\n0.691610 0.107906 0.312358 Se\n0.191423 0.124971 0.808642 Se\n0.175053 0.386781 0.560112 Se\n0.323867 0.880184 0.443606 Se\n",
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{
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"created_at": "2022-09-04T14:37:16.875427Z",
"updated_at": "2022-09-04T14:37:16.875436Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.354998 0.006613 -0.267154\n-0.278897 6.348879 -0.267154\n0.006321 0.006613 6.360609\nCa Sc Co O\n6 2 2 12\ndirect\n0.750000 0.380405 0.119596 Ca\n0.119595 0.750000 0.380406 Ca\n0.380405 0.119595 0.750000 Ca\n0.619595 0.880405 0.250001 Ca\n0.880405 0.249999 0.619596 Ca\n0.250000 0.619595 0.880406 Ca\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750001 Sc\n0.500000 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.456837 0.791248 0.588067 O\n0.411934 0.543162 0.208753 O\n0.208752 0.411934 0.543163 O\n0.588066 0.456837 0.791249 O\n0.708752 0.043162 0.911934 O\n0.956838 0.088066 0.291249 O\n0.291248 0.956838 0.088067 O\n0.911934 0.708752 0.043163 O\n0.043162 0.911934 0.708753 O\n0.088066 0.291248 0.956838 O\n0.543162 0.208752 0.411934 O\n0.791248 0.588066 0.456839 O\n",
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{
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"created_at": "2022-09-04T14:37:07.702987Z",
"updated_at": "2022-09-04T14:37:07.703014Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.984261 -0.089927 0.998567\n2.263632 3.978225 0.677652\n0.191073 -0.356537 11.654953\nZn H C O\n1 10 7 4\ndirect\n0.820449 0.869417 0.816495 Zn\n0.266747 0.101557 0.430833 H\n0.417003 0.121091 0.200851 H\n0.926301 0.307339 0.202311 H\n0.799469 0.781837 0.323888 H\n0.290810 0.598431 0.320292 H\n0.437768 0.637361 0.102249 H\n0.954643 0.817017 0.099565 H\n0.134685 0.624048 0.534865 H\n0.645169 0.758629 0.556720 H\n0.772635 0.286696 0.438043 H\n0.929760 0.341385 0.659839 C\n0.927569 0.533194 0.544562 C\n0.006289 0.343394 0.433721 C\n0.060364 0.539545 0.320947 C\n0.156448 0.362712 0.204891 C\n0.213252 0.575572 0.098212 C\n0.331328 0.432629 0.975178 C\n0.282866 0.635823 0.888611 O\n0.980338 0.426623 0.750198 O\n0.884807 0.085476 0.661800 O\n0.488807 0.117540 0.964355 O\n",
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{
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"structure_string": "Li2 Bi2 P4 O14\n1.0\n-6.319463 0.185456 -0.062099\n-0.033293 -6.821674 0.034081\n2.804517 0.537030 6.203485\nLi Bi P O\n2 2 4 14\ndirect\n0.744790 0.696733 0.910840 Li\n0.255208 0.303266 0.089158 Li\n0.796643 0.137573 0.253863 Bi\n0.203355 0.862426 0.746136 Bi\n0.263817 0.862925 0.239545 P\n0.736181 0.137074 0.760454 P\n0.678178 0.632320 0.344458 P\n0.321820 0.367678 0.655541 P\n0.544725 0.279596 0.622366 O\n0.874084 0.646362 0.572642 O\n0.284037 0.243524 0.814561 O\n0.378158 0.034622 0.177532 O\n0.592978 0.418168 0.250062 O\n0.090557 0.747004 0.029095 O\n0.909441 0.252995 0.970904 O\n0.407020 0.581831 0.749937 O\n0.715961 0.756474 0.185438 O\n0.845563 0.065881 0.605711 O\n0.154435 0.934117 0.394288 O\n0.621840 0.965376 0.822467 O\n0.455273 0.720402 0.377633 O\n0.125914 0.353636 0.427357 O\n",
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{
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"created_at": "2022-09-04T14:37:17.350619Z",
"updated_at": "2022-09-04T14:37:17.350639Z",
"structure_string": "Tm4 Zr4 O14\n1.0\n-5.221053 5.221053 -0.000000\n5.221053 0.000000 5.221053\n5.221053 5.221053 -0.000000\nTm Zr O\n4 4 14\ndirect\n0.625000 0.750000 0.125000 Tm\n0.125000 0.250000 0.125000 Tm\n0.125000 0.750000 0.125000 Tm\n0.125000 0.250000 0.625000 Tm\n0.625000 0.250000 0.125000 Zr\n0.625000 0.250000 0.625000 Zr\n0.625000 0.750000 0.625000 Zr\n0.125000 0.750000 0.625000 Zr\n0.968379 0.936758 0.531620 O\n0.531620 0.063242 0.968379 O\n0.968379 0.500000 0.968379 O\n0.250000 0.500000 0.250000 O\n0.531620 0.500000 0.531620 O\n0.281621 0.000000 0.718379 O\n0.281621 0.000000 0.281621 O\n0.718379 0.000000 0.718379 O\n0.000000 0.000000 0.000000 O\n0.531620 0.500000 0.968379 O\n0.718379 0.436758 0.281621 O\n0.718379 0.000000 0.281621 O\n0.968379 0.500000 0.531620 O\n0.281621 0.563241 0.718379 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tm",
"Zr",
"O"
],
"chemical_system": "O-Tm-Zr",
"density": 7.377451565493229,
"density_atomic": 0.07728912304133481,
"volume": 284.64548612143307,
"volume_molar": 7.791705382372257,
"formula_full": "Tm4 Zr4 O14",
"formula_reduced": "Tm2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.761625636363636,
"spacegroup": 227
}
]
}