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"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.204879 -0.043225 3.558298\n2.041001 5.859753 3.558298\n-0.061279 -0.043225 7.152499\nBa Ca B O\n2 1 6 12\ndirect\n0.210605 0.210604 0.210605 Ba\n0.789395 0.789393 0.789396 Ba\n0.000000 0.000000 0.000000 Ca\n0.631357 0.756551 0.366381 B\n0.366380 0.631355 0.756554 B\n0.368644 0.243446 0.633620 B\n0.633620 0.368643 0.243448 B\n0.243447 0.633619 0.368644 B\n0.756553 0.366379 0.631357 B\n0.202979 0.457225 0.578474 O\n0.578474 0.202978 0.457226 O\n0.457226 0.578472 0.202979 O\n0.542775 0.421525 0.797022 O\n0.421527 0.797020 0.542775 O\n0.797022 0.542773 0.421528 O\n0.336786 0.086447 0.837578 O\n0.837578 0.336785 0.086449 O\n0.663215 0.913551 0.162423 O\n0.162423 0.663213 0.913553 O\n0.913552 0.162421 0.663215 O\n0.086448 0.837577 0.336786 O\n",
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"structure_string": "Na6 N6 O9\n1.0\n6.060567 -0.010889 1.799734\n4.557541 3.994923 1.799734\n-0.324936 -0.121920 11.734741\nNa N O\n6 6 9\ndirect\n0.934151 0.723742 0.597427 Na\n0.657925 0.298603 0.781682 Na\n0.269098 0.047585 0.927433 Na\n0.952416 0.730901 0.072567 Na\n0.701397 0.342074 0.218317 Na\n0.276257 0.065849 0.402572 Na\n0.740204 0.259796 0.500000 N\n0.034762 0.634566 0.339301 N\n0.419269 0.961168 0.185069 N\n0.737447 0.262553 -0.000000 N\n0.365434 0.965237 0.660699 N\n0.038831 0.580731 0.814930 N\n0.523497 0.358441 0.588369 O\n0.280115 0.888095 0.758361 O\n0.123405 0.225652 0.601207 O\n0.440944 0.559056 -0.000000 O\n0.801901 0.808063 0.884504 O\n0.111905 0.719884 0.241638 O\n0.774349 0.876594 0.398793 O\n0.191936 0.198099 0.115495 O\n0.641559 0.476503 0.411630 O\n",
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"structure_string": "Y3 Fe6 O12\n1.0\n3.484973 -0.016000 -0.023158\n1.737489 3.020997 -0.023158\n-0.219191 -0.126122 24.238888\nY Fe O\n3 6 12\ndirect\n0.309088 0.309090 0.658302 Y\n0.000000 0.000000 0.000000 Y\n0.690911 0.690912 0.341698 Y\n0.373524 0.373525 0.462911 Fe\n0.675281 0.675282 0.123993 Fe\n0.324718 0.324719 0.876007 Fe\n0.015832 0.015832 0.217963 Fe\n-0.015832 -0.015831 0.782037 Fe\n0.626475 0.626476 0.537089 Fe\n0.010114 0.010114 0.130254 O\n0.669168 0.669170 0.043210 O\n0.977838 0.977840 0.700908 O\n0.681080 0.681082 0.212318 O\n0.290287 0.290288 0.537023 O\n0.022161 0.022162 0.299092 O\n0.318919 0.318920 0.787682 O\n0.330831 0.330832 0.956790 O\n0.639242 0.639244 0.614989 O\n-0.010114 -0.010114 0.869746 O\n0.709712 0.709714 0.462977 O\n0.360757 0.360758 0.385011 O\n",
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"structure_string": "Tb2 Fe17 C2\n1.0\n6.292368 0.012564 0.726286\n0.670974 6.256505 0.726286\n0.026401 0.023769 6.376387\nTb Fe C\n2 17 2\ndirect\n0.647322 0.647322 0.667811 Tb\n0.352677 0.352677 0.332191 Tb\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.724530 0.275470 0.000001 Fe\n0.997752 0.718854 0.282521 Fe\n0.281145 0.002248 0.717481 Fe\n0.002248 0.281145 0.717481 Fe\n0.718855 0.997751 0.282521 Fe\n0.275470 0.724529 0.000001 Fe\n0.146839 0.655942 0.661799 Fe\n0.655942 0.146839 0.661799 Fe\n0.656430 0.656429 0.140855 Fe\n0.853160 0.344057 0.338203 Fe\n0.344057 0.853159 0.338203 Fe\n0.343570 0.343570 0.859147 Fe\n0.092981 0.092981 0.090704 Fe\n0.907018 0.907017 0.909298 Fe\n0.500000 -0.000000 0.500001 C\n-0.000000 0.500000 0.500001 C\n",
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"structure_string": "Cd7 I14\n1.0\n4.286167 0.000000 0.000000\n-2.143084 3.711930 -0.000000\n0.000000 -0.000000 48.140151\nCd I\n7 14\ndirect\n-0.000000 0.000000 0.892818 Cd\n-0.000000 0.000000 0.321387 Cd\n0.666668 0.333333 0.464264 Cd\n-0.000000 0.000000 0.607160 Cd\n-0.000000 0.000000 0.178598 Cd\n0.666668 0.333333 0.035711 Cd\n-0.000000 0.000000 0.749997 Cd\n0.666668 0.333333 0.856813 I\n0.333334 0.666667 0.928861 I\n0.333334 0.666667 0.786024 I\n0.000000 -0.000000 -0.000295 I\n0.333334 0.666667 0.643187 I\n-0.000000 0.000000 0.428261 I\n0.666668 0.333333 0.571147 I\n0.333334 0.666667 0.214627 I\n0.333334 0.666667 0.500309 I\n0.333334 0.666667 0.071752 I\n0.666668 0.333333 0.142587 I\n0.666668 0.333333 0.285382 I\n0.333334 0.666667 0.357428 I\n0.666668 0.333333 0.713983 I\n",
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"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.576259 -0.005905 -1.461799\n-0.104196 7.938473 -0.034037\n-0.052974 -0.009015 6.939679\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.838735 0.369713 0.321587 Li\n0.221380 0.507757 0.730432 V\n0.785987 0.999245 0.272798 Cr\n0.402046 0.176759 0.515347 P\n0.204836 0.780934 0.090522 P\n0.779552 0.277403 0.908480 P\n0.606330 0.686465 0.482326 P\n0.837647 0.547972 0.515207 O\n0.730977 0.862422 0.488354 O\n0.616495 0.188586 0.391983 O\n0.394424 0.936506 0.093845 O\n0.390582 0.645365 0.257974 O\n0.588490 0.141698 0.749262 O\n0.258567 0.350387 0.514494 O\n0.424527 0.670969 0.628423 O\n0.880139 0.190796 0.112420 O\n0.181070 0.034508 0.458399 O\n0.130164 0.676789 0.894026 O\n0.037085 0.330703 0.835669 O\n0.590575 0.430396 0.921187 O\n0.924373 0.816601 0.140096 O\n",
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"created_at": "2022-09-04T14:36:12.149208Z",
"updated_at": "2022-09-04T14:36:12.149232Z",
"structure_string": "Ce2 Fe12 P7\n1.0\n8.991304 -0.000000 -0.000000\n-4.495652 7.786698 0.000000\n0.000000 0.000000 3.661468\nCe Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Ce\n0.429407 0.062273 0.000000 Fe\n0.901010 0.116524 0.500000 Fe\n0.215514 0.098990 0.500000 Fe\n0.564884 0.946147 0.500000 Fe\n0.053853 0.618736 0.500000 Fe\n0.883476 0.784487 0.500000 Fe\n0.727900 0.878216 0.000000 Fe\n0.121784 0.849684 0.000000 Fe\n0.150316 0.272100 0.000000 Fe\n0.937727 0.367135 0.000000 Fe\n0.632865 0.570593 0.000000 Fe\n0.381264 0.435117 0.500000 Fe\n0.604815 0.708725 0.500000 P\n0.405214 0.300657 0.000000 P\n0.895443 0.594786 0.000000 P\n0.699343 0.104557 0.000000 P\n0.103910 0.395185 0.500000 P\n0.291275 0.896090 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ce",
"Fe",
"P"
],
"chemical_system": "Ce-Fe-P",
"density": 7.56064383327556,
"density_atomic": 0.08191964071968409,
"volume": 256.34878053065006,
"volume_molar": 7.351278285761534,
"formula_full": "Ce2 Fe12 P7",
"formula_reduced": "Ce2Fe12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 3.974023119047619,
"spacegroup": 174
}
]
}