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{
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"structure_string": "Al16 Se24\n1.0\n-3.761643 3.761643 15.946053\n3.761643 -3.761643 15.946053\n3.761643 3.761643 -15.946053\nAl Se\n16 24\ndirect\n0.671236 0.671236 0.000000 Al\n0.328764 0.328764 0.000000 Al\n0.421236 0.921236 0.500000 Al\n0.020885 0.793691 0.227195 Al\n0.543691 0.270885 0.727195 Al\n0.078764 0.578764 0.500000 Al\n0.729115 0.456309 0.272805 Al\n0.206309 0.979115 0.772805 Al\n0.543691 0.816496 0.272805 Al\n0.875000 0.125000 0.750000 Al\n0.375000 0.125000 0.250000 Al\n0.206309 0.433504 0.227195 Al\n0.875000 0.625000 0.750000 Al\n0.566496 0.793691 0.772805 Al\n0.875000 0.125000 0.250000 Al\n0.183504 0.456309 0.727195 Al\n0.115789 0.875076 0.240713 Se\n0.462895 0.232048 0.769153 Se\n0.767952 0.537105 0.230847 Se\n0.115637 0.374924 0.740713 Se\n0.462895 0.693742 0.230847 Se\n0.625076 0.884363 0.259287 Se\n0.124924 0.884211 0.759287 Se\n0.448129 0.204406 0.243723 Se\n0.789317 0.045594 0.743723 Se\n0.960683 0.204406 0.756277 Se\n0.625076 0.365789 0.740713 Se\n0.124924 0.365637 0.240713 Se\n0.287105 0.556258 0.269153 Se\n0.795594 0.551871 0.756277 Se\n0.443742 0.712895 0.730847 Se\n0.634363 0.875076 0.759287 Se\n0.982048 0.712895 0.269153 Se\n0.287105 0.017952 0.730847 Se\n0.795594 0.039317 0.243723 Se\n0.954406 0.210683 0.256277 Se\n0.306258 0.537105 0.769153 Se\n0.634211 0.374924 0.259287 Se\n0.954406 0.698129 0.743723 Se\n0.301871 0.045594 0.256277 Se\n",
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{
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"structure_string": "Cr4 Ag1 Bi1 O14\n1.0\n-4.317636 4.317636 4.147419\n4.317636 -4.317636 4.147419\n4.317636 4.317636 -4.147419\nCr Ag Bi O\n4 1 1 14\ndirect\n0.828664 0.370677 0.782221 Cr\n0.046443 0.828664 0.457987 Cr\n0.370677 0.588456 0.542013 Cr\n0.588456 0.046443 0.217779 Cr\n0.426408 0.426408 0.000000 Ag\n0.006747 0.006747 0.000000 Bi\n0.238845 0.738845 0.500000 O\n0.738845 0.238845 0.500000 O\n0.968157 0.644074 0.880773 O\n0.087383 0.968157 0.324083 O\n0.644074 0.763300 0.675917 O\n0.763300 0.087383 0.119227 O\n0.477634 0.794178 0.179122 O\n0.298512 0.477634 0.683457 O\n0.794178 0.615055 0.316543 O\n0.615055 0.298512 0.820878 O\n0.390611 0.090418 0.096368 O\n0.294243 0.390611 0.300194 O\n0.090418 0.994049 0.699806 O\n0.994049 0.294243 0.903632 O\n",
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{
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{
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"structure_string": "Ba2 Li1 Ho1 Ru1 O6\n1.0\n5.346585 0.174732 3.373630\n1.946934 4.982564 3.373630\n0.249252 0.176248 6.314580\nBa Li Ho Ru O\n2 1 1 1 6\ndirect\n0.746952 0.746952 0.747958 Ba\n0.287741 0.287741 0.287354 Ba\n0.125952 0.125952 0.130720 Li\n0.503012 0.503012 0.504083 Ho\n0.987312 0.987312 0.987775 Ru\n0.235747 0.758578 0.757406 O\n0.234317 0.753160 0.235840 O\n0.758578 0.235747 0.757406 O\n0.234265 0.234265 0.755839 O\n0.753160 0.234317 0.235840 O\n0.757964 0.757964 0.235197 O\n",
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{
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.176000Z",
"spacegroup": 221
},
{
"id": "mp-1224671",
"created_at": "2022-09-04T14:45:40.783578Z",
"structure_string": "Hf16 U4 Si16\n1.0\n7.168447 0.000000 0.000000\n0.000000 7.168447 0.000000\n0.000000 0.000000 13.078872\nHf U Si\n16 4 16\ndirect\n0.647706 0.002176 0.373228 Hf\n0.352294 0.997824 0.873228 Hf\n0.002176 0.352294 0.123228 Hf\n0.997824 0.647706 0.623228 Hf\n0.504016 0.851736 0.125991 Hf\n0.495984 0.148264 0.625991 Hf\n0.851736 0.495984 0.875991 Hf\n0.148264 0.504016 0.375991 Hf\n0.676057 0.825243 0.751564 Hf\n0.323943 0.174757 0.251564 Hf\n0.825243 0.323943 0.501564 Hf\n0.174757 0.676057 0.001564 Hf\n0.650984 0.500059 0.285498 Hf\n0.349016 0.499941 0.785498 Hf\n0.500059 0.349016 0.035498 Hf\n0.499941 0.650984 0.535498 Hf\n0.996334 0.848528 0.215284 U\n0.003666 0.151472 0.715284 U\n0.848528 0.003666 0.965284 U\n0.151472 0.996334 0.465284 U\n0.850121 0.700007 0.429521 Si\n0.149879 0.299993 0.929521 Si\n0.700007 0.149879 0.179521 Si\n0.299993 0.850121 0.679521 Si\n0.791345 0.636304 0.069562 Si\n0.208655 0.363696 0.569562 Si\n0.636304 0.208655 0.819562 Si\n0.363696 0.791345 0.319562 Si\n0.790968 0.948077 0.563616 Si\n0.209032 0.051923 0.063616 Si\n0.948077 0.209032 0.313616 Si\n0.051923 0.790968 0.813616 Si\n0.546323 0.696912 0.935737 Si\n0.453677 0.303088 0.435737 Si\n0.696912 0.453677 0.685737 Si\n0.303088 0.546323 0.185737 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Hf",
"U",
"Si"
],
"chemical_system": "Hf-Si-U",
"density": 10.518778671020105,
"density_atomic": 0.05356511653114886,
"volume": 672.0791875635238,
"volume_molar": 11.242654081594393,
"formula_full": "Hf16 U4 Si16",
"formula_reduced": "Hf4USi4",
"formula_anonymous": "AB4C4",
"energy": -314.14369627,
"energy_per_atom": -8.726213785277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.27969627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2897074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.783000Z",
"spacegroup": 76
}
]
}