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"structure_string": "Ho10 Ni2 Pb6\n1.0\n9.068445 -0.000000 0.000000\n-4.534222 7.853504 -0.000000\n0.000000 0.000000 6.641402\nHo Ni Pb\n10 2 6\ndirect\n0.000000 0.761160 0.750000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.000000 Ho\n0.238840 0.238840 0.750000 Ho\n0.666667 0.333333 0.500000 Ho\n0.000000 0.238840 0.250000 Ho\n0.761160 0.000000 0.750000 Ho\n0.761160 0.761160 0.250000 Ho\n0.333333 0.666667 0.500000 Ho\n0.238840 0.000000 0.250000 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.600823 0.250000 Pb\n0.399176 0.399176 0.250000 Pb\n0.600823 0.600823 0.750000 Pb\n0.600823 0.000000 0.250000 Pb\n0.399176 0.000000 0.750000 Pb\n0.000000 0.399176 0.750000 Pb\n",
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"structure_string": "Sr2 Cu18 Sn8\n1.0\n7.542253 -0.020194 -4.473137\n-2.456506 7.131028 -4.473137\n0.014443 0.020194 8.768941\nSr Cu Sn\n2 18 8\ndirect\n0.750000 0.750001 -0.000000 Sr\n0.250000 0.250000 -0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.499999 Cu\n0.299686 0.447482 0.747168 Cu\n0.700313 0.552518 0.252831 Cu\n0.200313 0.947483 0.147795 Cu\n0.799686 0.052518 0.852203 Cu\n0.552517 0.299686 0.852203 Cu\n0.947481 0.799687 0.747167 Cu\n0.447482 0.700314 0.147796 Cu\n0.281354 0.565917 0.499999 Cu\n0.052518 0.200314 0.252831 Cu\n0.218645 0.718645 0.284562 Cu\n0.934082 0.218645 0.499999 Cu\n0.718644 0.434083 0.499999 Cu\n0.434082 0.934083 0.715437 Cu\n0.781354 0.281355 0.715437 Cu\n0.065917 0.781355 0.499999 Cu\n0.565917 0.065918 0.284562 Cu\n0.440180 0.312573 0.499999 Sn\n0.059819 0.559819 0.872390 Sn\n0.687427 0.187428 0.127609 Sn\n0.559819 0.687428 0.499999 Sn\n0.187427 0.059819 0.500000 Sn\n0.940180 0.440181 0.127609 Sn\n0.312572 0.812572 0.872390 Sn\n0.812572 0.940181 0.499999 Sn\n",
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"created_at": "2022-09-04T14:37:14.448916Z",
"updated_at": "2022-09-04T14:37:14.448941Z",
"structure_string": "Hf2 P4 S12\n1.0\n6.767944 -0.069067 -1.223836\n-2.870420 6.129480 -1.223836\n-0.064959 -0.101007 11.476161\nHf P S\n2 4 12\ndirect\n0.599463 0.099463 0.198926 Hf\n0.849463 0.849463 0.698925 Hf\n0.636900 0.513016 0.376772 P\n0.739871 0.863755 0.376771 P\n0.613755 0.989871 0.876771 P\n0.263016 0.886901 0.876772 P\n0.662465 0.712444 0.860643 S\n0.198179 0.148198 0.860643 S\n0.987653 0.034605 0.537981 S\n0.550327 0.503375 0.537981 S\n0.784605 0.237653 0.037981 S\n0.376188 0.318444 0.227040 S\n0.850851 0.908595 0.227040 S\n0.658594 0.100851 0.727040 S\n0.068444 0.626188 0.727040 S\n0.462444 0.912465 0.360643 S\n0.898198 0.448178 0.360643 S\n0.253375 0.800327 0.037981 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hf",
"P",
"S"
],
"chemical_system": "Hf-P-S",
"density": 3.044696112302958,
"density_atomic": 0.038126109811456005,
"volume": 472.1174042936691,
"volume_molar": 15.795319243901686,
"formula_full": "Hf2 P4 S12",
"formula_reduced": "Hf(PS3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.919861555555556,
"spacegroup": 43
}
]
}