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"structure_string": "Zr18 Ni2 Mo8\n1.0\n8.779524 -0.000000 0.000000\n-4.389762 7.603291 0.000000\n-0.000000 -0.000000 8.429818\nZr Ni Mo\n18 2 8\ndirect\n0.199592 0.800408 0.444039 Zr\n0.085273 0.542636 0.750000 Zr\n0.457364 0.914727 0.750000 Zr\n0.457364 0.542636 0.750000 Zr\n0.914726 0.457364 0.250000 Zr\n0.542636 0.457364 0.250000 Zr\n0.600816 0.800408 0.055961 Zr\n0.199592 0.399183 0.055961 Zr\n0.199592 0.800408 0.055961 Zr\n0.542636 0.085273 0.250000 Zr\n0.800408 0.600817 0.944039 Zr\n0.800408 0.199592 0.944039 Zr\n0.399183 0.199592 0.555961 Zr\n0.800408 0.600817 0.555961 Zr\n0.800408 0.199592 0.555961 Zr\n0.600816 0.800408 0.444039 Zr\n0.199592 0.399183 0.444039 Zr\n0.399183 0.199592 0.944039 Zr\n0.666666 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.889392 0.110607 0.250000 Mo\n0.889393 0.778785 0.250000 Mo\n0.221215 0.110607 0.250000 Mo\n0.110607 0.889393 0.750000 Mo\n0.110607 0.221215 0.750000 Mo\n0.778784 0.889393 0.750000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\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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"structure_string": "Ba4 Ge4 Pb4 O16\n1.0\n6.265355 -0.000000 0.000000\n0.000000 7.647312 0.000000\n-0.000000 -0.000000 10.313548\nBa Ge Pb O\n4 4 4 16\ndirect\n0.475465 0.750153 0.788909 Ba\n0.975465 0.749847 0.211091 Ba\n0.024535 0.249847 0.288909 Ba\n0.524536 0.250153 0.711091 Ba\n0.518635 0.960169 0.089339 Ge\n0.018635 0.539831 0.910661 Ge\n0.981366 0.039831 0.589339 Ge\n0.481366 0.460169 0.410661 Ge\n0.565714 0.443016 0.091020 Pb\n0.065714 0.056983 0.908980 Pb\n0.934287 0.556983 0.591020 Pb\n0.434287 0.943016 0.408980 Pb\n0.798346 0.514919 0.801196 O\n0.298345 0.985081 0.198804 O\n0.410803 0.237870 0.447529 O\n0.910803 0.262130 0.552472 O\n0.089198 0.762130 0.947529 O\n0.589198 0.737869 0.052471 O\n0.256156 0.552630 0.334603 O\n0.937466 0.442197 0.060619 O\n0.243844 0.447370 0.834603 O\n0.743845 0.052630 0.165397 O\n0.562535 0.557803 0.560620 O\n0.062535 0.942197 0.439381 O\n0.201655 0.014919 0.698804 O\n0.437465 0.057803 0.939381 O\n0.756157 0.947369 0.665397 O\n0.701655 0.485081 0.301196 O\n",
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"Ho",
"Cr",
"B"
],
"chemical_system": "B-Cr-Ho",
"density": 7.453787254406439,
"density_atomic": 0.10351927645727386,
"volume": 231.84087854309593,
"volume_molar": 5.817410018785782,
"formula_full": "Ho4 Cr4 B16",
"formula_reduced": "HoCrB4",
"formula_anonymous": "ABC4",
"energy_above_hull": 4.339283883333334,
"spacegroup": 55
},
{
"id": "jvasp-112961",
"created_at": "2022-09-04T14:38:43.961717Z",
"updated_at": "2022-09-04T14:38:43.961751Z",
"structure_string": "Li4 In4 Ge2 S12\n1.0\n6.774878 0.024678 2.131197\n3.026327 6.061430 2.131197\n0.020382 0.012656 12.268151\nLi In Ge S\n4 4 2 12\ndirect\n0.585516 0.999690 0.163125 Li\n0.999689 0.585516 0.663125 Li\n0.603890 0.396983 0.501805 Li\n0.396983 0.603891 0.001805 Li\n0.879642 0.076456 0.813052 In\n0.076456 0.879642 0.313052 In\n0.231666 0.082203 0.507060 In\n0.082203 0.231667 0.007060 In\n0.461772 0.990998 0.750663 Ge\n0.990997 0.461773 0.250663 Ge\n0.786095 0.762936 0.330386 S\n0.762935 0.786095 0.830386 S\n0.319747 0.276895 0.302523 S\n0.276895 0.319747 0.802523 S\n0.787840 0.281916 0.306736 S\n0.733999 0.232926 0.995489 S\n0.877640 0.335230 0.620646 S\n0.335230 0.877640 0.120646 S\n0.232925 0.733999 0.495489 S\n0.568595 0.039773 0.558954 S\n0.281916 0.787841 0.806736 S\n0.039772 0.568595 0.058954 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"In",
"Ge",
"S"
],
"chemical_system": "Ge-In-Li-S",
"density": 3.3609325658207703,
"density_atomic": 0.04377956437456971,
"volume": 502.51756302945694,
"volume_molar": 13.755597722434372,
"formula_full": "Li4 In4 Ge2 S12",
"formula_reduced": "Li2In2GeS6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.3055232627272728,
"spacegroup": 9
}
]
}