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"updated_at": "2022-09-04T14:38:26.422983Z",
"structure_string": "Pr3 Bi1 Ru4 O14\n1.0\n6.403417 0.000000 3.725869\n-4.285669 6.043086 0.000000\n0.010226 0.007252 7.347935\nPr Bi Ru O\n3 1 4 14\ndirect\n0.250000 0.375000 0.375000 Pr\n0.250000 0.875000 0.375000 Pr\n0.750001 0.375000 0.375000 Pr\n0.750001 0.375000 0.874999 Bi\n0.750001 0.875000 0.375000 Ru\n0.250001 0.875000 0.874999 Ru\n0.250001 0.375000 0.874999 Ru\n0.750001 0.875000 0.874999 Ru\n0.402476 0.201237 0.802876 O\n0.000015 0.795708 0.204277 O\n0.000015 0.204307 0.204277 O\n0.591417 0.795708 0.204277 O\n0.504116 0.548763 0.947122 O\n0.504116 0.955353 0.947122 O\n0.908585 0.954292 0.545722 O\n0.499986 0.954292 0.545722 O\n0.499986 0.545694 0.545722 O\n0.995886 0.794648 0.802876 O\n0.999914 0.499956 0.500130 O\n0.500087 0.250044 0.249869 O\n0.097525 0.548763 0.947122 O\n0.995886 0.201237 0.802876 O\n",
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"structure_string": "Rb2 Bi8 Se14\n1.0\n9.793520 -0.048959 6.322201\n8.892665 4.103161 6.322201\n-0.059964 -0.013010 19.492782\nRb Bi Se\n2 8 14\ndirect\n0.463642 0.463641 0.840707 Rb\n0.536359 0.536358 0.159292 Rb\n0.635760 0.635759 0.433656 Bi\n0.364241 0.364240 0.566344 Bi\n0.222277 0.222276 0.933213 Bi\n0.777724 0.777723 0.066786 Bi\n0.149446 0.149446 0.614438 Bi\n0.850555 0.850554 0.385562 Bi\n0.697812 0.697811 0.769985 Bi\n0.302189 0.302189 0.230014 Bi\n0.235601 0.235601 0.419372 Se\n0.764400 0.764399 0.580627 Se\n0.372098 0.372097 0.056142 Se\n0.627904 0.627902 0.943858 Se\n0.899884 0.899882 0.217598 Se\n0.100118 0.100117 0.782401 Se\n0.699061 0.699059 0.259661 Se\n0.561386 0.561385 0.622052 Se\n0.171498 0.171497 0.100047 Se\n0.828504 0.828502 0.899952 Se\n0.047656 0.047656 0.428546 Se\n0.300941 0.300940 0.740339 Se\n0.438616 0.438615 0.377947 Se\n0.952345 0.952344 0.571454 Se\n",
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{
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"structure_string": "Sm2 Ga2 Fe15 C2\n1.0\n6.398149 -0.012205 0.802546\n0.678717 6.362060 0.802546\n-0.004556 -0.004088 6.532044\nSm Ga Fe C\n2 2 15 2\ndirect\n0.343683 0.343682 0.323446 Sm\n0.653266 0.653265 0.671006 Sm\n0.336649 0.837685 0.337466 Ga\n0.837685 0.336648 0.337466 Ga\n0.343767 0.343767 0.854671 Fe\n0.152830 0.658537 0.667833 Fe\n0.658537 0.152830 0.667833 Fe\n0.663366 0.663365 0.131814 Fe\n0.995131 0.995130 0.510911 Fe\n0.496859 0.003079 0.999573 Fe\n0.003080 0.496859 0.999573 Fe\n0.276914 0.722636 0.993494 Fe\n0.005557 0.288671 0.710490 Fe\n0.722636 0.276913 0.993494 Fe\n0.990365 0.709150 0.285755 Fe\n0.288671 0.005557 0.710490 Fe\n0.902381 0.902380 0.906820 Fe\n0.092970 0.092970 0.091011 Fe\n0.709151 0.990364 0.285755 Fe\n0.512618 0.013884 0.510554 C\n0.013885 0.512618 0.510554 C\n",
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"structure_string": "Sr6 Mg1 Mo3 O14\n1.0\n10.763560 -0.058028 0.000000\n-9.292300 5.432379 0.000000\n-0.000000 -0.000000 5.572007\nSr Mg Mo O\n6 1 3 14\ndirect\n0.494755 0.505245 -0.000000 Sr\n0.994739 0.005260 0.500000 Sr\n0.687906 0.312094 -0.000000 Sr\n0.188324 0.811676 0.500000 Sr\n0.815290 0.184709 0.500000 Sr\n0.315563 0.684437 -0.000000 Sr\n0.399599 0.600401 0.500000 Mg\n0.904563 0.095436 -0.000000 Mo\n0.097223 0.902777 -0.000000 Mo\n0.595529 0.404471 0.500000 Mo\n0.195568 0.804432 -0.000000 O\n0.695757 0.304243 0.500000 O\n0.300741 0.699259 0.500000 O\n0.806720 0.193280 -0.000000 O\n0.845569 0.652217 0.249886 O\n0.347783 0.154431 0.750114 O\n0.149042 0.339222 0.244032 O\n0.845569 0.652217 0.750114 O\n0.660778 0.850958 0.244032 O\n0.149042 0.339222 0.755969 O\n0.501788 0.498212 0.500000 O\n0.660778 0.850958 0.755969 O\n0.347783 0.154431 0.249886 O\n0.999592 0.000408 -0.000000 O\n",
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"structure_string": "Ba2 Mn1 Te1 O6\n1.0\n5.068016 0.000548 2.925206\n1.689362 4.778163 2.925206\n0.000776 0.000548 5.851633\nBa Mn Te O\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 Ba\n0.250002 0.250001 0.250001 Ba\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500000 0.500000 Te\n0.260126 0.739871 0.260126 O\n0.739872 0.260126 0.260126 O\n0.260127 0.260126 0.739871 O\n0.739875 0.260129 0.739874 O\n0.739875 0.739874 0.260129 O\n0.260129 0.739874 0.739874 O\n",
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"structure_string": "As4 Os4 S4\n1.0\n5.981064 0.000000 0.000000\n-0.000000 5.607954 2.183578\n0.000000 0.009687 6.064531\nAs Os S\n4 4 4\ndirect\n0.871246 0.648347 0.625494 As\n0.128753 0.351652 0.374506 As\n0.371246 0.351653 0.874506 As\n0.628753 0.648347 0.125494 As\n0.494913 0.783171 0.704194 Os\n0.505087 0.216829 0.295807 Os\n0.994912 0.216829 0.795806 Os\n0.005087 0.783171 0.204194 Os\n0.127919 0.843932 0.814916 S\n0.872080 0.156068 0.185084 S\n0.627919 0.156068 0.685084 S\n0.372080 0.843932 0.314916 S\n",
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"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.985205 -0.000785 0.076988\n-2.981640 5.189653 0.076988\n-0.016011 -0.027661 14.944945\nBa Nd Ir O\n6 2 4 18\ndirect\n0.997253 0.002750 0.750000 Ba\n0.002749 0.997251 0.250000 Ba\n0.328034 0.660782 0.596722 Ba\n0.671967 0.339218 0.403278 Ba\n0.339218 0.671966 0.903278 Ba\n0.660783 0.328034 0.096722 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.322504 0.654551 0.166006 Ir\n0.677497 0.345449 0.833994 Ir\n0.345449 0.677496 0.333994 Ir\n0.654552 0.322504 0.666006 Ir\n0.495227 0.982198 0.242378 O\n0.504774 0.017803 0.757622 O\n0.201678 0.383551 0.419624 O\n0.798323 0.616449 0.580376 O\n0.616449 0.798322 0.080376 O\n0.383552 0.201678 0.919624 O\n0.493487 0.506514 0.250000 O\n0.506515 0.493486 0.750000 O\n0.846085 0.199806 0.908211 O\n0.845950 0.666256 0.902177 O\n0.666257 0.845949 0.402178 O\n0.333745 0.154052 0.597822 O\n0.153916 0.800194 0.091789 O\n0.982199 0.495227 0.742378 O\n0.199806 0.846084 0.408211 O\n0.800196 0.153917 0.591789 O\n0.154052 0.333744 0.097823 O\n0.017802 0.504773 0.257622 O\n",
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"chemical_system": "As-Ba-F-Xe",
"density": 4.142437547213685,
"density_atomic": 0.054964029195714595,
"volume": 545.8115141664146,
"volume_molar": 10.956512555796273,
"formula_full": "Ba1 As2 Xe5 F22",
"formula_reduced": "BaAs2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy_above_hull": 0.0,
"spacegroup": 69
}
]
}