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{
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{
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"structure_string": "Ho3 Ga9 Pt2\n1.0\n7.881760 0.003193 -2.276157\n-1.059207 3.968161 -7.101747\n0.260426 -0.003193 8.199708\nHo Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.324912 0.324911 -0.000001 Ho\n0.675088 0.675087 -0.000001 Ho\n0.500000 -0.000000 0.500000 Ga\n0.707945 0.331242 0.376703 Ga\n0.292055 0.668758 0.623297 Ga\n0.954539 0.331242 0.623296 Ga\n0.045461 0.668758 0.376703 Ga\n0.410146 0.130870 0.279276 Ga\n0.589854 0.869130 0.720723 Ga\n0.851593 0.130870 0.720724 Ga\n0.148407 0.869130 0.279276 Ga\n0.727281 0.499999 0.227280 Pt\n0.272719 0.500000 0.772719 Pt\n",
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{
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"updated_at": "2022-09-04T14:38:16.969557Z",
"structure_string": "U4 Al18 Co6\n1.0\n7.425127 0.005137 -0.000000\n-3.624554 6.480366 0.000000\n0.000000 -0.000000 9.259300\nU Al Co\n4 18 6\ndirect\n0.994990 0.673614 0.250000 U\n0.005012 0.326387 0.750000 U\n0.673614 0.994990 0.250000 U\n0.326387 0.005012 0.750000 U\n0.872968 0.872968 0.750000 Al\n0.445256 0.659376 0.750000 Al\n0.666364 0.666363 0.452375 Al\n0.333638 0.333638 0.547625 Al\n0.336502 0.999559 0.071883 Al\n0.554745 0.340626 0.250000 Al\n0.127033 0.127033 0.250000 Al\n0.000442 0.663499 0.928117 Al\n0.663499 0.000442 0.571883 Al\n0.999559 0.336502 0.071883 Al\n0.666364 0.666363 0.047625 Al\n0.340626 0.554745 0.250000 Al\n0.000442 0.663499 0.571883 Al\n0.659376 0.445256 0.750000 Al\n0.663499 0.000442 0.928117 Al\n0.999559 0.336502 0.428117 Al\n0.333638 0.333638 0.952375 Al\n0.336502 0.999559 0.428117 Al\n0.328410 0.671592 0.500000 Co\n0.671592 0.328410 0.500000 Co\n0.671592 0.328410 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.328410 0.671592 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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{
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"created_at": "2022-09-04T14:38:50.591237Z",
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"structure_string": "Tm4 Al18 Ir6\n1.0\n7.515828 0.007054 0.000000\n-3.716026 6.532907 0.000000\n0.000000 0.000000 9.449412\nTm Al Ir\n4 18 6\ndirect\n0.995702 0.671777 0.250000 Tm\n0.004298 0.328223 0.750000 Tm\n0.671777 0.995702 0.250000 Tm\n0.328223 0.004298 0.750000 Tm\n0.450892 0.660739 0.750000 Al\n0.549108 0.339261 0.250000 Al\n0.660739 0.450892 0.750000 Al\n0.339261 0.549108 0.250000 Al\n0.333047 0.333047 0.943939 Al\n0.666952 0.666952 0.056061 Al\n0.666952 0.666952 0.443939 Al\n0.333047 0.333047 0.556061 Al\n0.335303 0.000717 0.075243 Al\n0.664696 0.999283 0.575243 Al\n0.000717 0.335304 0.424757 Al\n0.335303 0.000717 0.424757 Al\n0.999283 0.664696 0.575243 Al\n0.999283 0.664696 0.924757 Al\n0.000717 0.335304 0.075243 Al\n0.871217 0.871217 0.750000 Al\n0.128783 0.128783 0.250000 Al\n0.664696 0.999283 0.924757 Al\n0.000000 0.000000 0.000000 Ir\n0.672089 0.327910 -0.000000 Ir\n0.327910 0.672090 -0.000000 Ir\n0.327910 0.672090 0.500000 Ir\n0.672089 0.327910 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
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"structure_string": "Pr4 Al18 Ir6\n1.0\n7.614784 -0.006181 0.000000\n-3.740032 6.633034 0.000000\n-0.000000 -0.000000 9.682644\nPr Al Ir\n4 18 6\ndirect\n0.995519 0.670435 0.250000 Pr\n0.004480 0.329564 0.750000 Pr\n0.670435 0.995519 0.250000 Pr\n0.329564 0.004480 0.750000 Pr\n0.454758 0.661122 0.750000 Al\n0.545242 0.338878 0.250000 Al\n0.661122 0.454758 0.750000 Al\n0.338878 0.545242 0.250000 Al\n0.334668 0.334668 0.951005 Al\n0.665332 0.665332 0.048995 Al\n0.665332 0.665332 0.451005 Al\n0.334668 0.334668 0.548994 Al\n0.335113 0.003030 0.071835 Al\n0.664886 0.996970 0.571835 Al\n0.003030 0.335113 0.428165 Al\n0.335113 0.003030 0.428165 Al\n0.996970 0.664886 0.571835 Al\n0.996970 0.664886 0.928165 Al\n0.003030 0.335113 0.071835 Al\n0.868523 0.868523 0.750000 Al\n0.131477 0.131477 0.250000 Al\n0.664886 0.996970 0.928165 Al\n0.000000 0.000000 0.000000 Ir\n0.670605 0.329395 -0.000000 Ir\n0.329395 0.670605 -0.000000 Ir\n0.329395 0.670605 0.500000 Ir\n0.670605 0.329395 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
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"created_at": "2022-09-04T14:36:01.780455Z",
"updated_at": "2022-09-04T14:36:01.780479Z",
"structure_string": "Ge6 Sb4 O18\n1.0\n3.553367 -6.154614 -0.000000\n3.553367 6.154614 -0.000000\n-0.000000 0.000000 9.752635\nGe Sb O\n6 4 18\ndirect\n0.210151 0.918501 0.250000 Ge\n0.291648 0.210151 0.750000 Ge\n0.918502 0.708352 0.750000 Ge\n0.081499 0.291648 0.250000 Ge\n0.789850 0.081499 0.750000 Ge\n0.708352 0.789850 0.250000 Ge\n0.666667 0.333333 0.018106 Sb\n0.333333 0.666667 0.518106 Sb\n0.666667 0.333333 0.481894 Sb\n0.333333 0.666667 0.981895 Sb\n0.093373 0.433286 0.099100 O\n0.195203 0.926239 0.750000 O\n0.804798 0.073762 0.250000 O\n0.926239 0.731037 0.250000 O\n0.731037 0.804798 0.750000 O\n0.660087 0.093373 0.599100 O\n0.566715 0.660088 0.099100 O\n0.906628 0.566715 0.599100 O\n0.906628 0.566715 0.900901 O\n0.339914 0.906628 0.099100 O\n0.339914 0.906628 0.400900 O\n0.433286 0.339913 0.900901 O\n0.073762 0.268964 0.750000 O\n0.093373 0.433286 0.400900 O\n0.566715 0.660088 0.400900 O\n0.660087 0.093373 0.900901 O\n0.433286 0.339913 0.599100 O\n0.268964 0.195203 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-O-Sb",
"density": 4.713608175745671,
"density_atomic": 0.06563948724485119,
"volume": 426.57249736813475,
"volume_molar": 9.17457008391299,
"formula_full": "Ge6 Sb4 O18",
"formula_reduced": "Ge3Sb2O9",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.296294396428571,
"spacegroup": 176
}
]
}