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"structure_string": "H6 C12 S2 O1\n1.0\n3.713485 0.020907 0.633659\n1.662439 6.003296 0.417887\n-0.094408 -0.084663 10.377345\nH C S O\n6 12 2 1\ndirect\n0.905085 0.855465 0.802186 H\n0.632589 0.737841 0.156351 H\n0.496091 0.799645 0.407333 H\n0.123427 0.122139 0.596054 H\n0.244417 0.137774 0.821809 H\n0.773816 0.841897 0.577033 H\n0.874941 0.687212 0.630654 C\n0.951642 0.695786 0.755901 C\n0.232165 0.353372 0.062940 C\n0.946104 0.480695 0.568769 C\n0.091926 0.498506 0.826099 C\n0.075520 0.283807 0.640768 C\n0.186128 0.530106 0.955911 C\n0.042569 0.422331 0.190479 C\n0.909813 0.481110 0.431268 C\n0.696930 0.653471 0.361399 C\n0.769097 0.620466 0.226511 C\n0.141955 0.291770 0.768255 C\n0.573000 0.121624 0.032045 S\n0.192006 0.271549 0.328167 S\n0.250811 0.706728 0.979834 O\n",
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"structure_string": "Ca2 Ti6 N2 O11\n1.0\n3.760512 -0.008709 0.002924\n-1.861929 7.436821 0.007159\n-0.012383 -1.846772 9.376851\nCa Ti N O\n2 6 2 11\ndirect\n0.550883 0.102997 0.732557 Ca\n0.467694 0.936118 0.195275 Ca\n0.126835 0.254807 0.069120 Ti\n0.158974 0.319046 0.434588 Ti\n0.236338 0.473827 0.748754 Ti\n0.776447 0.554202 0.244607 Ti\n0.835046 0.671495 0.570780 Ti\n0.888549 0.778300 0.893836 Ti\n0.293496 0.588297 0.587140 N\n0.937122 0.875577 0.727796 N\n0.846111 0.693535 0.114741 O\n0.355740 0.712676 0.900191 O\n0.238095 0.477458 0.243953 O\n0.751370 0.503901 0.771107 O\n0.055820 0.112499 0.302418 O\n0.640720 0.282595 0.113205 O\n0.143111 0.287325 0.887560 O\n0.116926 0.234866 0.609613 O\n0.876278 0.754497 0.400196 O\n0.696265 0.393684 0.425689 O\n0.000107 0.001372 0.026753 O\n",
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"structure_string": "Li3 Fe3 Si3 O12\n1.0\n2.749404 -4.762108 0.000000\n2.749404 4.762108 -0.000000\n0.000000 -0.000000 11.437591\nLi Fe Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.500000 -0.000001 0.500000 Fe\n0.499999 0.499999 0.166667 Fe\n-0.000001 0.500000 0.833333 Fe\n0.500000 -0.000001 0.000000 Si\n0.499999 0.499999 0.666667 Si\n-0.000001 0.500000 0.333333 Si\n0.393522 0.221544 0.582954 O\n0.393523 0.171978 0.083713 O\n0.778455 0.606476 0.750379 O\n0.828020 0.606476 0.249621 O\n0.171978 0.393523 0.249621 O\n0.221543 0.828021 0.916287 O\n0.606476 0.828020 0.083713 O\n0.606476 0.778455 0.582954 O\n0.778455 0.171978 0.916287 O\n0.171978 0.778455 0.417046 O\n0.221544 0.393522 0.750379 O\n0.828021 0.221543 0.417046 O\n",
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"structure_string": "Sn3 P4 O14\n1.0\n5.528216 0.024170 0.439559\n2.929194 6.522867 -0.179817\n0.313431 0.910077 9.006561\nSn P O\n3 4 14\ndirect\n0.762267 0.396010 0.327977 Sn\n0.237733 0.603991 0.672023 Sn\n0.000000 0.000000 0.000000 Sn\n0.654555 0.692104 0.958133 P\n0.884080 0.347121 0.715441 P\n0.115920 0.652880 0.284558 P\n0.345444 0.307896 0.041867 P\n0.863700 0.652861 0.370239 O\n0.348635 0.410320 0.891407 O\n0.651365 0.589681 0.108592 O\n0.136299 0.347140 0.629761 O\n0.658774 0.408897 0.613018 O\n0.829140 0.814254 0.934753 O\n0.797265 0.521108 0.834911 O\n0.074644 0.858002 0.202995 O\n0.202734 0.478893 0.165089 O\n0.170859 0.185747 0.065247 O\n0.624788 0.183693 0.095710 O\n0.925356 0.141999 0.797005 O\n0.341226 0.591104 0.386981 O\n0.375212 0.816307 0.904290 O\n",
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"structure_string": "Sc2 Ni12 P7\n1.0\n4.517740 -7.824955 0.000000\n4.517740 7.824955 0.000000\n-0.000000 -0.000000 3.609392\nSc Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Sc\n0.333333 0.666667 0.000000 Sc\n0.050856 0.435042 0.500000 Ni\n0.936645 0.564026 0.000000 Ni\n0.435974 0.372620 0.000000 Ni\n0.723807 0.843822 0.000000 Ni\n0.156178 0.879984 0.000000 Ni\n0.627381 0.063355 0.000000 Ni\n0.872357 0.093269 0.500000 Ni\n0.220912 0.127643 0.500000 Ni\n0.906731 0.779088 0.500000 Ni\n0.384186 0.949144 0.500000 Ni\n0.564958 0.615814 0.500000 Ni\n0.120016 0.276194 0.000000 Ni\n0.880819 0.294535 0.000000 P\n0.000000 0.000000 0.000000 P\n0.705464 0.586283 0.000000 P\n0.292810 0.412080 0.500000 P\n0.119270 0.707191 0.500000 P\n0.587920 0.880730 0.500000 P\n0.413717 0.119182 0.000000 P\n",
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"structure_string": "Sr7 H12 Br2\n1.0\n5.020329 -8.695465 -0.000000\n5.020329 8.695465 0.000000\n0.000000 -0.000000 3.995762\nSr H Br\n7 12 2\ndirect\n0.049633 0.776474 0.500000 Sr\n0.925671 0.359625 0.000000 Sr\n0.433954 0.074329 0.000000 Sr\n0.640375 0.566046 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.223527 0.273159 0.500000 Sr\n0.726841 0.950367 0.500000 Sr\n0.695785 0.090924 0.000000 H\n0.395140 0.304215 0.000000 H\n0.909076 0.604860 0.000000 H\n0.211936 0.820019 0.000000 H\n0.179981 0.391917 0.000000 H\n0.608083 0.788064 0.000000 H\n0.944374 0.227028 0.500000 H\n0.282654 0.055626 0.500000 H\n0.119390 0.561834 0.500000 H\n0.438167 0.557557 0.500000 H\n0.442443 0.880610 0.500000 H\n0.772972 0.717346 0.500000 H\n0.000000 0.000000 0.000000 Br\n0.666667 0.333333 0.500000 Br\n",
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"nelements": 2,
"elements": [
"Pb",
"I"
],
"chemical_system": "I-Pb",
"density": 5.9611438758502535,
"density_atomic": 0.023361052948379746,
"volume": 898.932083515375,
"volume_molar": 25.778550193379356,
"formula_full": "Pb7 I14",
"formula_reduced": "PbI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0002533333333333,
"spacegroup": 156
}
]
}