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{
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"structure_string": "K8 Mo4 S12 O4\n1.0\n7.018768 -0.000000 0.000000\n0.000000 9.053790 0.000000\n-0.000000 -0.000000 11.190742\nK Mo S O\n8 4 12 4\ndirect\n0.250000 0.450473 0.190738 K\n0.250000 0.950473 0.309262 K\n0.750000 0.549527 0.809262 K\n0.750000 0.049527 0.690738 K\n0.250000 0.157774 0.873583 K\n0.250000 0.657774 0.626417 K\n0.750000 0.842226 0.126417 K\n0.750000 0.342226 0.373583 K\n0.750000 0.260353 0.044558 Mo\n0.750000 0.760353 0.455442 Mo\n0.250000 0.239647 0.544557 Mo\n0.250000 0.739647 0.955442 Mo\n0.497108 0.151270 0.122283 S\n0.502892 0.848730 0.877717 S\n-0.002892 0.348730 0.622283 S\n0.002892 0.151270 0.122283 S\n0.497108 0.651270 0.377717 S\n0.002892 0.651270 0.377717 S\n0.250000 0.504799 0.900713 S\n0.502892 0.348730 0.622283 S\n0.750000 0.495201 0.099286 S\n0.750000 0.995201 0.400714 S\n0.250000 0.004799 0.599286 S\n-0.002892 0.848730 0.877717 S\n0.750000 0.744253 0.611294 O\n0.250000 0.255747 0.388706 O\n0.250000 0.755747 0.111294 O\n0.750000 0.244253 0.888706 O\n",
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{
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{
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"structure_string": "Ca4 Cd4 Pt4\n1.0\n4.272239 -0.000000 0.000000\n0.000000 7.265380 0.000000\n-0.000000 -0.000000 8.647892\nCa Cd Pt\n4 4 4\ndirect\n0.250000 0.037821 0.322498 Ca\n0.250000 0.537821 0.177502 Ca\n0.750000 0.962179 0.677502 Ca\n0.750000 0.462179 0.822498 Ca\n0.250000 0.141621 0.936559 Cd\n0.250000 0.641621 0.563441 Cd\n0.750000 0.858379 0.063441 Cd\n0.750000 0.358379 0.436559 Cd\n0.250000 0.252993 0.629096 Pt\n0.250000 0.752993 0.870904 Pt\n0.750000 0.747007 0.370904 Pt\n0.750000 0.247007 0.129096 Pt\n",
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{
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{
"id": "jvasp-112952",
"created_at": "2022-09-04T14:38:45.484317Z",
"updated_at": "2022-09-04T14:38:45.484346Z",
"structure_string": "Ba4 Th4 O12\n1.0\n6.377952 -0.000000 0.000000\n0.000000 6.423227 0.000000\n0.000000 -0.000000 9.028432\nBa Th O\n4 4 12\ndirect\n0.509407 0.531333 0.250000 Ba\n0.990593 0.031332 0.250000 Ba\n0.490593 0.468668 0.750000 Ba\n0.009407 0.968668 0.750000 Ba\n-0.000000 0.500000 -0.000000 Th\n0.500000 0.000000 0.500000 Th\n-0.000000 0.500000 0.500000 Th\n0.500000 0.000000 -0.000000 Th\n0.287951 0.712043 0.549327 O\n0.212049 0.212043 0.950672 O\n0.287951 0.712043 0.950672 O\n0.212049 0.212043 0.549327 O\n0.712049 0.287958 0.450672 O\n0.091279 0.471719 0.250000 O\n0.908721 0.528281 0.750000 O\n0.591279 0.028281 0.750000 O\n0.787951 0.787958 0.450672 O\n0.408721 0.971720 0.250000 O\n0.787951 0.787958 0.049328 O\n0.712049 0.287958 0.049328 O\n",
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"structure_string": "Yb4 Tm8 Se16\n1.0\n3.993730 -0.000000 0.000000\n0.000000 13.329230 0.000000\n-0.000000 -0.000000 13.583517\nYb Tm Se\n4 8 16\ndirect\n0.250000 0.369234 0.585463 Yb\n0.250000 0.869234 0.914538 Yb\n0.750000 0.630766 0.414538 Yb\n0.750000 0.130766 0.085462 Yb\n0.750000 0.351601 0.300679 Tm\n0.750000 0.851601 0.199321 Tm\n0.250000 0.148399 0.800679 Tm\n0.250000 0.648399 0.699321 Tm\n0.750000 0.892968 0.580615 Tm\n0.250000 0.607032 0.080615 Tm\n0.250000 0.107032 0.419385 Tm\n0.750000 0.392968 0.919385 Tm\n0.250000 0.469973 0.385499 Se\n0.250000 0.535255 0.879238 Se\n0.250000 0.035255 0.620762 Se\n0.750000 0.030027 0.885499 Se\n0.750000 0.530027 0.614501 Se\n0.250000 0.969973 0.114501 Se\n0.750000 0.242924 0.479057 Se\n0.250000 0.714348 0.262132 Se\n0.250000 0.757076 0.520944 Se\n0.250000 0.257076 0.979057 Se\n0.750000 0.285653 0.737869 Se\n0.750000 0.785653 0.762132 Se\n0.750000 0.964745 0.379238 Se\n0.250000 0.214347 0.237869 Se\n0.750000 0.742924 0.020944 Se\n0.750000 0.464745 0.120762 Se\n",
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"volume": 746.5817866215972,
"volume_molar": 16.057216456741227,
"formula_full": "Sr4 Lu8 Se16",
"formula_reduced": "Sr(LuSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9585830395238094,
"spacegroup": 62
}
]
}