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"structure_string": "Nb4 Te16 Ir4\n1.0\n3.832548 0.000000 0.000000\n0.000000 12.700814 0.000000\n0.000000 0.000000 13.378086\nNb Te Ir\n4 16 4\ndirect\n0.000000 0.054592 0.004691 Nb\n0.500000 0.945407 0.504691 Nb\n0.000000 0.270424 0.491665 Nb\n0.500000 0.729575 0.991666 Nb\n0.500000 0.150511 0.607893 Te\n0.000000 0.849489 0.107893 Te\n0.500000 0.323580 0.348366 Te\n0.000000 0.676420 0.848366 Te\n0.500000 0.435641 0.895450 Te\n0.000000 0.564359 0.395449 Te\n0.500000 0.585922 0.137895 Te\n0.000000 0.414078 0.637895 Te\n0.500000 0.654296 0.596205 Te\n0.500000 0.806248 0.354532 Te\n0.000000 0.892228 0.647867 Te\n0.000000 0.193752 0.854532 Te\n0.500000 0.934263 0.891206 Te\n0.000000 0.065736 0.391206 Te\n0.000000 0.345704 0.096205 Te\n0.500000 0.107772 0.147867 Te\n0.500000 0.246659 0.992489 Ir\n0.000000 0.753340 0.492489 Ir\n0.500000 0.465415 0.499945 Ir\n0.000000 0.534585 0.999945 Ir\n",
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"structure_string": "Li4 Si4 W2 O14\n1.0\n5.352003 -0.019045 0.002512\n0.528986 6.045744 -0.060574\n0.444704 2.774006 8.214664\nLi Si W O\n4 4 2 14\ndirect\n0.304781 0.944137 0.149921 Li\n0.216568 0.807860 0.527589 Li\n0.783431 0.192140 0.472411 Li\n0.695219 0.055862 0.850079 Li\n0.696932 0.734674 0.344677 Si\n0.207231 0.794783 0.875054 Si\n0.792769 0.205216 0.124946 Si\n0.303068 0.265325 0.655323 Si\n0.759497 0.577080 0.719124 W\n0.240503 0.422919 0.280876 W\n0.228300 0.684906 0.070202 O\n0.287849 0.067489 0.840292 O\n0.235371 0.159633 0.509122 O\n0.581399 0.308293 0.230602 O\n0.076233 0.187269 0.192690 O\n0.923766 0.812730 0.807310 O\n0.101768 0.480435 0.654640 O\n0.764629 0.840367 0.490878 O\n0.712150 0.932510 0.159708 O\n0.771699 0.315094 0.929798 O\n0.898231 0.519565 0.345360 O\n0.601629 0.319979 0.639965 O\n0.418600 0.691707 0.769398 O\n0.398370 0.680020 0.360034 O\n",
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"structure_string": "Fe1 Ni3 P4 O16\n1.0\n0.000000 4.681829 -0.011852\n5.668202 0.000000 0.000000\n0.000000 0.017879 -9.601153\nFe Ni P O\n1 3 4 16\ndirect\n0.065478 0.000000 0.272591 Fe\n0.935543 0.500000 0.729065 Ni\n0.566287 0.500000 0.226155 Ni\n0.432815 0.000000 0.771932 Ni\n0.886238 0.000000 0.593012 P\n0.619558 0.000000 0.083954 P\n0.385068 0.500000 0.910564 P\n0.109974 0.500000 0.413312 P\n0.265604 0.711548 0.336345 O\n0.210067 0.000000 0.610194 O\n0.297986 0.000000 0.112428 O\n0.226432 0.287640 0.836392 O\n0.226432 0.712360 0.836392 O\n0.322922 0.500000 0.067235 O\n0.679098 0.000000 0.927989 O\n0.787950 0.500000 0.391106 O\n0.772325 0.211352 0.160293 O\n0.709351 0.500000 0.891011 O\n0.265604 0.288451 0.336345 O\n0.727716 0.786574 0.664815 O\n0.727716 0.213425 0.664815 O\n0.830860 0.000000 0.434854 O\n0.772325 0.788648 0.160293 O\n0.176656 0.500000 0.568900 O\n",
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"structure_string": "Tb4 Cr4 B16\n1.0\n3.477538 0.000000 0.000000\n0.000000 5.930783 0.000000\n0.000000 0.000000 11.463000\nTb Cr B\n4 4 16\ndirect\n0.000000 0.123809 0.849234 Tb\n0.000000 0.876190 0.150766 Tb\n0.000000 0.376191 0.349234 Tb\n0.000000 0.623809 0.650766 Tb\n0.000000 0.121140 0.578919 Cr\n0.000000 0.878859 0.421081 Cr\n0.000000 0.378860 0.078919 Cr\n0.000000 0.621140 0.921081 Cr\n0.500000 0.525298 0.191214 B\n0.500000 0.474701 0.808786 B\n0.500000 0.886993 0.546612 B\n0.500000 0.113007 0.453388 B\n0.500000 0.613007 0.046612 B\n0.500000 0.386993 0.953388 B\n0.500000 0.862020 0.967434 B\n0.500000 0.779398 0.816324 B\n0.500000 0.637979 0.467434 B\n0.500000 0.362020 0.532566 B\n0.500000 0.025299 0.308786 B\n0.500000 0.220602 0.183676 B\n0.500000 0.720602 0.316324 B\n0.500000 0.279398 0.683676 B\n0.500000 0.137980 0.032566 B\n0.500000 0.974701 0.691214 B\n",
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"id": "jvasp-98038",
"created_at": "2022-09-04T14:35:46.956385Z",
"updated_at": "2022-09-04T14:35:46.956412Z",
"structure_string": "La6 Cu2 Sn2 S14\n1.0\n10.339443 -0.000000 -0.000000\n-5.169721 8.954220 0.000000\n-0.000000 -0.000000 6.080064\nLa Cu Sn S\n6 2 2 14\ndirect\n0.222012 0.356714 0.756672 La\n0.865297 0.222012 0.256672 La\n0.356714 0.134703 0.256672 La\n0.643286 0.865297 0.756672 La\n0.134703 0.777988 0.756672 La\n0.777988 0.643286 0.256672 La\n0.000000 0.000000 0.718918 Cu\n0.000000 0.000000 0.218919 Cu\n0.333333 0.666667 0.332212 Sn\n0.666667 0.333333 0.832212 Sn\n0.088581 0.515829 0.499043 S\n0.911419 0.484171 0.999042 S\n0.515829 0.427248 0.999042 S\n0.427248 0.911419 0.499043 S\n0.096790 0.844723 0.231874 S\n0.252067 0.096790 0.731873 S\n0.666667 0.333333 0.441102 S\n0.155277 0.252067 0.231874 S\n0.747933 0.903210 0.231874 S\n0.903210 0.155277 0.731873 S\n0.484171 0.572752 0.499043 S\n0.333333 0.666667 0.941101 S\n0.844723 0.747933 0.731873 S\n0.572752 0.088581 0.999042 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-La-S-Sn",
"density": 4.858154900745552,
"density_atomic": 0.0426361701847413,
"volume": 562.9023408061439,
"volume_molar": 14.124488043617044,
"formula_full": "La6 Cu2 Sn2 S14",
"formula_reduced": "La3CuSnS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.7803780958333328,
"spacegroup": 173
}
]
}