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"updated_at": "2022-09-04T14:38:10.948756Z",
"structure_string": "Na12 Mn2 S8\n1.0\n4.474089 -7.749349 0.000000\n4.474089 7.749349 -0.000000\n0.000000 -0.000000 6.917682\nNa Mn S\n12 2 8\ndirect\n0.531668 0.063336 0.367474 Na\n0.063336 0.531668 0.867474 Na\n0.936665 0.468332 0.367474 Na\n0.531668 0.468332 0.367474 Na\n0.854235 0.145765 0.036917 Na\n0.708470 0.854235 0.536917 Na\n0.468332 0.936665 0.867474 Na\n0.854235 0.708470 0.036917 Na\n0.291530 0.145765 0.036917 Na\n0.145765 0.854235 0.536917 Na\n0.468332 0.531668 0.867474 Na\n0.145765 0.291530 0.536917 Na\n0.666667 0.333333 0.750918 Mn\n0.333333 0.666667 0.250918 Mn\n0.813537 0.627074 0.641936 S\n0.186463 0.372926 0.141936 S\n0.627074 0.813537 0.141936 S\n0.333333 0.666667 0.597599 S\n0.666667 0.333333 0.097599 S\n0.186463 0.813537 0.141936 S\n0.813537 0.186463 0.641936 S\n0.372926 0.186463 0.641936 S\n",
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{
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"structure_string": "K4 Fe2 C8 O8\n1.0\n5.453307 0.000000 1.305504\n2.726654 5.677403 0.652752\n0.072382 0.000000 11.737301\nK Fe C O\n4 2 8 8\ndirect\n0.447070 0.749998 0.105901 K\n0.802931 0.749998 0.394098 K\n0.197068 0.250002 0.605901 K\n0.552930 0.250002 0.894098 K\n0.125005 0.749989 0.750000 Fe\n0.874995 0.250010 0.250000 Fe\n0.795385 0.100033 0.159237 C\n0.104582 0.100033 0.340763 C\n0.445370 0.600012 0.659257 C\n0.045383 0.399987 0.159257 C\n0.204615 0.899966 0.840763 C\n0.895418 0.899966 0.659237 C\n0.554629 0.399987 0.340743 C\n0.954617 0.600012 0.840743 C\n0.667106 0.509545 0.597240 O\n0.264334 0.009557 0.402769 O\n0.176650 0.490455 0.097241 O\n0.735666 0.990442 0.597230 O\n0.273890 0.990442 0.902769 O\n0.823349 0.509545 0.902759 O\n0.726110 0.009557 0.097230 O\n0.332894 0.490455 0.402759 O\n",
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"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075443 0.035339\n6.435455 0.000000 0.000000\n0.000000 -0.594808 -12.841765\nAl Cd Cl\n4 2 16\ndirect\n0.438614 0.940249 0.455681 Al\n0.849948 0.432844 0.759425 Al\n0.849948 0.567157 0.259425 Al\n0.438614 0.059752 0.955681 Al\n0.999644 0.752336 0.501152 Cd\n0.999644 0.247665 0.001152 Cd\n0.592120 0.557416 0.171388 Cl\n0.592120 0.442585 0.671388 Cl\n0.946946 0.881681 0.298510 Cl\n0.946946 0.118320 0.798510 Cl\n0.216731 0.918300 0.046574 Cl\n0.216731 0.081701 0.546574 Cl\n0.836443 0.576113 0.914618 Cl\n0.697480 0.951104 0.557566 Cl\n0.697480 0.048896 0.057566 Cl\n0.083612 0.587897 0.685187 Cl\n0.343024 0.381606 0.939630 Cl\n0.343024 0.618395 0.439630 Cl\n0.464033 0.087328 0.311264 Cl\n0.464033 0.912673 0.811263 Cl\n0.836444 0.423888 0.414618 Cl\n0.083612 0.412104 0.185188 Cl\n",
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"structure_string": "Ce4 Sm4 O14\n1.0\n-5.507076 5.507076 0.000000\n5.507076 0.000000 5.507076\n5.507076 5.507076 0.000000\nCe Sm O\n4 4 14\ndirect\n0.125000 0.250000 0.125000 Ce\n0.625001 0.750001 0.125000 Ce\n0.125000 0.750001 0.125000 Ce\n0.125000 0.250000 0.625001 Ce\n0.625001 0.250000 0.125000 Sm\n0.625001 0.250000 0.625001 Sm\n0.625001 0.750001 0.625001 Sm\n0.125000 0.750001 0.625001 Sm\n0.224913 0.000000 0.775087 O\n0.750001 0.500000 0.750001 O\n0.474914 0.500000 0.474914 O\n0.474914 0.949827 0.025087 O\n0.025087 0.500000 0.025087 O\n0.025087 0.050174 0.474914 O\n0.224913 0.000000 0.224913 O\n0.500000 0.000000 0.500000 O\n0.775087 0.550174 0.224913 O\n0.025087 0.500000 0.474914 O\n0.775087 0.000000 0.775087 O\n0.775087 0.000000 0.224913 O\n0.474914 0.500000 0.025087 O\n0.224913 0.449827 0.775087 O\n",
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"updated_at": "2022-09-04T14:38:16.511409Z",
"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
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"structure_string": "Na4 B4 Se14\n1.0\n6.388181 0.000000 2.040320\n2.820555 7.354564 2.189687\n-0.018086 0.040392 11.077386\nNa B Se\n4 4 14\ndirect\n0.672848 0.181807 0.034883 Na\n0.889537 0.318192 0.465118 Na\n0.327153 0.818192 0.965118 Na\n0.110463 0.681807 0.534883 Na\n0.835748 0.614180 0.150239 B\n0.600168 0.885819 0.349761 B\n0.164253 0.385819 0.849761 B\n0.399833 0.114180 0.650240 B\n0.913278 0.901236 0.275406 Se\n0.089920 0.598763 0.224595 Se\n0.630282 0.854165 0.669610 Se\n0.154057 0.645834 0.830391 Se\n0.369718 0.145834 0.330391 Se\n0.845944 0.354165 0.169609 Se\n0.197986 0.218352 0.022373 Se\n0.802014 0.781647 0.977628 Se\n0.438710 0.281648 0.477628 Se\n0.910080 0.401236 0.775406 Se\n0.482422 0.250000 0.750000 Se\n0.517578 0.749999 0.250000 Se\n0.561290 0.718351 0.522373 Se\n0.086723 0.098763 0.724595 Se\n",
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"structure_string": "Mn8 O2 F12\n1.0\n3.676908 -6.368591 0.000000\n3.676908 6.368591 -0.000000\n0.000000 -0.000000 5.539107\nMn O F\n8 2 12\ndirect\n0.367444 0.183722 0.500910 Mn\n0.816278 0.183723 0.500910 Mn\n0.666667 0.333333 0.982595 Mn\n0.816278 0.632556 0.500910 Mn\n0.183722 0.367444 0.000910 Mn\n0.183723 0.816278 0.000910 Mn\n0.333333 0.666667 0.482594 Mn\n0.632556 0.816278 0.000910 Mn\n0.666667 0.333333 0.629708 O\n0.333333 0.666667 0.129708 O\n0.129078 0.870922 0.392656 F\n0.458652 0.541349 0.726874 F\n0.082698 0.541349 0.726874 F\n0.870923 0.741845 0.892656 F\n0.129078 0.258156 0.392656 F\n0.258156 0.129078 0.892656 F\n0.541349 0.458652 0.226874 F\n0.870922 0.129078 0.892656 F\n0.541349 0.082698 0.226874 F\n0.458652 0.917302 0.726874 F\n0.917302 0.458652 0.226874 F\n0.741845 0.870923 0.392656 F\n",
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"structure_string": "Nd3 Ho1 Zr4 O14\n1.0\n6.539802 0.001553 3.770830\n2.179243 6.166029 3.770830\n0.002195 0.001553 7.549051\nNd Ho Zr O\n3 1 4 14\ndirect\n-0.000001 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.499999 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Zr\n0.500000 -0.000000 0.000000 Zr\n-0.000000 -0.000000 0.500000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.086365 0.086365 0.663667 O\n0.663880 0.663880 0.089086 O\n0.663666 0.086365 0.086365 O\n0.089085 0.663880 0.663881 O\n0.336119 0.910914 0.336120 O\n0.913634 0.336333 0.913636 O\n0.910914 0.336119 0.336120 O\n0.336119 0.336119 0.910915 O\n0.336333 0.913635 0.913635 O\n0.086365 0.663666 0.086365 O\n0.620240 0.620241 0.620241 O\n0.379759 0.379759 0.379759 O\n0.913634 0.913635 0.336334 O\n0.663880 0.089085 0.663881 O\n",
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"created_at": "2022-09-04T14:38:55.419539Z",
"updated_at": "2022-09-04T14:38:55.419574Z",
"structure_string": "Rb12 Cd2 O8\n1.0\n9.118121 0.000000 0.000000\n-4.559061 7.896524 0.000000\n-0.000000 -0.000000 6.915325\nRb Cd O\n12 2 8\ndirect\n0.537329 0.462671 0.113761 Rb\n0.283729 0.141864 0.783155 Rb\n0.716271 0.858135 0.283154 Rb\n0.858135 0.141864 0.783155 Rb\n0.141864 0.283729 0.283154 Rb\n0.141864 0.858135 0.283154 Rb\n0.858135 0.716271 0.783155 Rb\n0.462671 0.925343 0.613761 Rb\n0.925343 0.462671 0.113761 Rb\n0.462671 0.537328 0.613761 Rb\n0.537329 0.074656 0.113761 Rb\n0.074656 0.537328 0.613761 Rb\n0.333333 0.666666 0.007408 Cd\n0.666667 0.333333 0.507408 Cd\n0.195431 0.390863 0.898353 O\n0.333333 0.666666 0.330794 O\n0.666667 0.333333 0.830794 O\n0.804569 0.195431 0.398353 O\n0.804569 0.609137 0.398353 O\n0.195431 0.804569 0.898353 O\n0.390863 0.195431 0.398353 O\n0.609137 0.804569 0.898353 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"O"
],
"chemical_system": "Cd-O-Rb",
"density": 4.597059868795653,
"density_atomic": 0.044184380940648985,
"volume": 497.91350544328486,
"volume_molar": 13.629569164020399,
"formula_full": "Rb12 Cd2 O8",
"formula_reduced": "Rb6CdO4",
"formula_anonymous": "AB4C6",
"energy_above_hull": null,
"spacegroup": 186
}
]
}