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"structure_string": "Sb4 Te4 Cl4 O12\n1.0\n5.456733 -0.000000 0.000000\n0.000000 7.135830 0.000000\n0.000000 0.000000 11.307374\nSb Te Cl O\n4 4 4 12\ndirect\n0.250000 0.920119 0.752803 Sb\n0.750000 0.079881 0.247197 Sb\n0.750000 0.420119 0.747197 Sb\n0.250000 0.579881 0.252803 Sb\n0.750000 0.826595 0.933329 Te\n0.750000 0.673405 0.433330 Te\n0.250000 0.173405 0.066670 Te\n0.250000 0.326595 0.566670 Te\n0.250000 0.600363 0.926080 Cl\n0.750000 0.399637 0.073920 Cl\n0.750000 0.100363 0.573919 Cl\n0.250000 0.899637 0.426080 Cl\n0.002342 0.499541 0.623365 O\n0.997657 0.999541 0.876635 O\n0.002342 0.000459 0.123365 O\n0.750000 0.797379 0.281809 O\n0.497658 0.499541 0.623365 O\n0.997657 0.500459 0.376635 O\n0.502342 0.500459 0.376635 O\n0.750000 0.702621 0.781808 O\n0.497658 0.000459 0.123365 O\n0.502342 0.999541 0.876635 O\n0.250000 0.202621 0.718191 O\n0.250000 0.297379 0.218191 O\n",
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{
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"structure_string": "Fe4 Bi4 Sb4 S16\n1.0\n3.672029 0.000000 0.000000\n0.000000 11.551244 0.000000\n0.000000 0.000000 13.798508\nFe Bi Sb S\n4 4 4 16\ndirect\n0.250000 0.329250 0.342823 Fe\n0.750000 0.670750 0.657177 Fe\n0.250000 0.829249 0.157177 Fe\n0.750000 0.170750 0.842823 Fe\n0.750000 0.527730 0.109605 Bi\n0.250000 0.972270 0.609605 Bi\n0.250000 0.472270 0.890395 Bi\n0.750000 0.027730 0.390395 Bi\n0.750000 0.851819 0.920250 Sb\n0.250000 0.148180 0.079751 Sb\n0.750000 0.351819 0.579751 Sb\n0.250000 0.648180 0.420249 Sb\n0.750000 0.437408 0.402668 S\n0.750000 0.217835 0.285805 S\n0.250000 0.394342 0.193178 S\n0.250000 0.282164 0.785805 S\n0.750000 0.264741 0.988662 S\n0.250000 0.735259 0.011338 S\n0.750000 0.105658 0.693178 S\n0.250000 0.062592 0.902668 S\n0.750000 0.605657 0.806822 S\n0.750000 0.717835 0.214195 S\n0.250000 0.562592 0.597332 S\n0.250000 0.235259 0.488662 S\n0.250000 0.894342 0.306822 S\n0.750000 0.937408 0.097332 S\n0.750000 0.764741 0.511338 S\n0.250000 0.782164 0.714195 S\n",
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"structure_string": "Zn8 Si4 O16\n1.0\n4.841702 -0.000000 0.000000\n-0.000000 6.080083 0.000000\n0.000000 0.000000 10.369486\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.483465 0.750000 0.780953 Zn\n0.016535 0.750000 0.280953 Zn\n0.516535 0.250000 0.219047 Zn\n0.983465 0.250000 0.719048 Zn\n0.427985 0.250000 0.903479 Si\n0.072014 0.250000 0.403478 Si\n0.572014 0.750000 0.096522 Si\n0.927985 0.750000 0.596522 Si\n0.281204 0.467162 0.835237 O\n0.218796 0.032837 0.335237 O\n0.281204 0.032837 0.835237 O\n0.218796 0.467162 0.335237 O\n0.718796 0.532837 0.164763 O\n0.781204 0.967162 0.664764 O\n0.216792 0.250000 0.551240 O\n0.233812 0.750000 0.093100 O\n0.783207 0.750000 0.448760 O\n0.716792 0.750000 0.948761 O\n0.766187 0.250000 0.906901 O\n0.733812 0.250000 0.406901 O\n0.781204 0.532837 0.664764 O\n0.266188 0.750000 0.593100 O\n0.283208 0.250000 0.051240 O\n0.718796 0.967162 0.164763 O\n",
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{
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"updated_at": "2022-09-04T14:38:06.891363Z",
"structure_string": "V4 Cl12 O4\n1.0\n4.891052 0.000000 0.000000\n-0.000000 9.116661 0.000000\n0.000000 0.000000 11.210135\nV Cl O\n4 12 4\ndirect\n0.136223 0.250000 0.046429 V\n0.863778 0.750000 0.953571 V\n0.363776 0.750000 0.546429 V\n0.636224 0.250000 0.453571 V\n0.726391 0.554555 0.865447 Cl\n0.273608 0.445446 0.134553 Cl\n0.226391 0.554555 0.634552 Cl\n0.726391 0.945445 0.865447 Cl\n0.226391 0.945445 0.634552 Cl\n0.773609 0.054555 0.365447 Cl\n0.773609 0.445446 0.365447 Cl\n0.255102 0.250000 0.862070 Cl\n0.744897 0.750000 0.137930 Cl\n0.755102 0.250000 0.637930 Cl\n0.244898 0.750000 0.362070 Cl\n0.273608 0.054555 0.134553 Cl\n0.809085 0.250000 0.051262 O\n0.309087 0.250000 0.448737 O\n0.190912 0.750000 0.948738 O\n0.690913 0.750000 0.551262 O\n",
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{
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"structure_string": "Mn4 Zn4 O12\n1.0\n5.038102 -0.000000 0.000000\n-0.000000 5.119484 0.000000\n0.000000 0.000000 7.325365\nMn Zn O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.996233 0.043355 0.250000 Zn\n0.496233 0.456644 0.750000 Zn\n0.503766 0.543355 0.250000 Zn\n0.003766 0.956644 0.750000 Zn\n0.816923 0.812267 0.061313 O\n0.316923 0.687732 0.561313 O\n0.316923 0.687732 0.938687 O\n0.885291 0.559960 0.750000 O\n0.114709 0.440039 0.250000 O\n0.183077 0.187732 0.561313 O\n0.683077 0.312267 0.061313 O\n0.183077 0.187732 0.938687 O\n0.816923 0.812267 0.438687 O\n0.614709 0.059961 0.750000 O\n0.683077 0.312267 0.438687 O\n0.385291 0.940039 0.250000 O\n",
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{
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"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 4.215420118398183,
"density_atomic": 0.08754356014791115,
"volume": 137.0746172502596,
"volume_molar": 6.8790219975348945,
"formula_full": "Cr4 O4 F4",
"formula_reduced": "CrOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.320940394166667,
"spacegroup": 62
}
]
}