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"structure_string": "Ta4 Bi4 O16\n1.0\n5.014091 0.000000 0.000000\n-0.000000 5.710338 0.000000\n0.000000 0.000000 11.834443\nTa Bi O\n4 4 16\ndirect\n0.750000 0.862603 0.250000 Ta\n0.750000 0.637397 0.750000 Ta\n0.250000 0.137397 0.750000 Ta\n0.250000 0.362603 0.250000 Ta\n0.227589 0.750000 0.500000 Bi\n0.272410 0.750000 0.000000 Bi\n0.772410 0.250000 0.500000 Bi\n0.727589 0.250000 0.000000 Bi\n0.494281 0.641988 0.306024 O\n0.494281 0.858013 0.693976 O\n0.994281 0.358013 0.806023 O\n0.994281 0.141987 0.193976 O\n0.505719 0.358013 0.693976 O\n0.505719 0.141987 0.306024 O\n0.587205 0.583803 0.901722 O\n0.412795 0.416197 0.098278 O\n0.912795 0.583803 0.598278 O\n0.912795 0.916198 0.401722 O\n0.005719 0.858013 0.806023 O\n0.412795 0.083803 0.901722 O\n0.087205 0.416197 0.401722 O\n0.087205 0.083803 0.598278 O\n0.587205 0.916198 0.098278 O\n0.005719 0.641988 0.193976 O\n",
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{
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
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{
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"structure_string": "Cr8 N16\n1.0\n-8.170521 -8.170521 0.000000\n-8.170521 0.000000 -8.170521\n-0.000000 -8.170521 -8.170521\nCr N\n8 16\ndirect\n0.435830 0.692510 0.435830 Cr\n0.435830 0.435830 0.435830 Cr\n0.435830 0.435830 0.692510 Cr\n0.692510 0.435830 0.435830 Cr\n0.314170 0.057489 0.314170 Cr\n0.314170 0.314170 0.314170 Cr\n0.314170 0.314170 0.057489 Cr\n0.057489 0.314170 0.314170 Cr\n0.375000 0.375000 0.375000 N\n0.375000 0.875000 0.375000 N\n0.128952 0.128952 0.371048 N\n0.128952 0.371048 0.128952 N\n0.128952 0.371048 0.371048 N\n0.371048 0.128952 0.371048 N\n0.371048 0.128952 0.128952 N\n0.621048 0.378952 0.378952 N\n0.621048 0.621048 0.378952 N\n0.621048 0.378952 0.621048 N\n0.375000 0.375000 0.875000 N\n0.378952 0.621048 0.378952 N\n0.378952 0.621048 0.621048 N\n0.378952 0.378952 0.621048 N\n0.371048 0.371048 0.128952 N\n0.875000 0.375000 0.375000 N\n",
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"structure_string": "Mn8 O8 F8\n1.0\n0.000000 5.552792 0.009139\n4.600919 0.000000 0.000000\n0.000000 -5.469944 -10.154077\nMn O F\n8 8 8\ndirect\n0.474894 0.044347 0.623761 Mn\n0.525107 0.955654 0.376239 Mn\n0.975753 0.965502 0.126993 Mn\n0.024248 0.034499 0.873007 Mn\n0.525107 0.544347 0.876240 Mn\n0.024247 0.465501 0.373007 Mn\n0.474893 0.455654 0.123761 Mn\n0.975753 0.534499 0.626994 Mn\n0.162725 0.212576 0.044609 O\n0.179277 0.167879 0.292908 O\n0.179278 0.332121 0.792908 O\n0.162726 0.287424 0.544609 O\n0.837275 0.712576 0.455391 O\n0.820723 0.667879 0.207092 O\n0.820723 0.832122 0.707092 O\n0.837276 0.787424 0.955391 O\n0.356682 0.743647 0.465886 F\n0.323207 0.695133 0.210088 F\n0.323208 0.804867 0.710088 F\n0.356682 0.756353 0.965886 F\n0.643318 0.243647 0.034114 F\n0.676793 0.195133 0.289912 F\n0.676793 0.304867 0.789913 F\n0.643319 0.256353 0.534115 F\n",
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{
"id": "jvasp-42759",
"created_at": "2022-09-04T14:37:30.347230Z",
"updated_at": "2022-09-04T14:37:30.347249Z",
"structure_string": "V8 O8 F8\n1.0\n4.657675 -0.005562 -0.000165\n-0.005562 4.657501 -0.000121\n-0.000529 -0.000418 12.258574\nV O F\n8 8 8\ndirect\n0.971379 0.965097 0.999900 V\n0.034902 0.028625 0.250099 V\n0.986826 0.949169 0.500222 V\n0.050829 0.013173 0.749780 V\n0.535846 0.464154 0.125000 V\n0.478901 0.521101 0.625000 V\n0.476110 0.525099 0.875027 V\n0.474903 0.523890 0.374975 V\n0.818867 0.181138 0.125000 O\n0.686336 0.688942 0.500225 O\n0.689771 0.681192 0.999892 O\n0.311062 0.313660 0.749775 O\n0.318813 0.310226 0.250108 O\n0.191184 0.808813 0.624999 O\n0.188433 0.808835 0.376161 O\n0.191160 0.811563 0.873841 O\n0.211048 0.788949 0.125000 F\n0.297247 0.287651 0.999874 F\n0.279758 0.299613 0.500272 F\n0.712347 0.702756 0.250127 F\n0.700385 0.720244 0.749728 F\n0.798649 0.203450 0.374987 F\n0.798706 0.201299 0.625000 F\n0.796553 0.201354 0.875012 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.293084549312817,
"density_atomic": 0.09025053205042993,
"volume": 265.9264101245337,
"volume_molar": 6.672692806547628,
"formula_full": "V8 O8 F8",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.058892660833333,
"spacegroup": 5
}
]
}