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"structure_string": "Mn6 B4 O12\n1.0\n4.669829 -0.000000 0.000000\n-0.000000 5.684841 0.000000\n0.000000 0.000000 8.735194\nMn B O\n6 4 12\ndirect\n0.000000 0.500000 0.810696 Mn\n0.500000 0.000000 0.689303 Mn\n0.000000 0.500000 0.189303 Mn\n0.500000 0.000000 0.310696 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.037599 0.241916 0.500000 B\n0.462401 0.741916 0.000000 B\n0.962402 0.758084 0.500000 B\n0.537599 0.258084 0.000000 B\n0.749041 0.682008 0.000000 O\n0.249041 0.817992 0.500000 O\n0.750960 0.182008 0.500000 O\n0.250959 0.317992 0.000000 O\n0.188280 0.286734 0.635350 O\n0.311720 0.786734 0.135351 O\n0.688280 0.213266 0.864649 O\n0.311720 0.786734 0.864649 O\n0.811721 0.713266 0.364649 O\n0.688280 0.213266 0.135351 O\n0.811721 0.713266 0.635350 O\n0.188280 0.286734 0.364649 O\n",
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{
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"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": "Ba5 Hf4 S13\n1.0\n4.950425 0.010255 -0.573759\n-0.076774 4.949841 -0.573759\n0.165430 0.168366 23.074064\nBa Hf S\n5 4 13\ndirect\n0.710948 0.710947 0.421882 Ba\n0.607128 0.607127 0.214292 Ba\n0.289052 0.289052 0.578118 Ba\n0.500000 0.499999 -0.000000 Ba\n0.392872 0.392872 0.785707 Ba\n0.833918 0.833918 0.667855 Hf\n0.055090 0.055090 0.110235 Hf\n0.166081 0.166082 0.332145 Hf\n0.944910 0.944910 0.889765 Hf\n0.163081 0.663077 0.326139 S\n0.445505 0.945518 0.890966 S\n0.663077 0.163080 0.326139 S\n0.336923 0.836920 0.673861 S\n0.220673 0.220673 0.441325 S\n0.836919 0.336922 0.673861 S\n0.109677 0.109677 0.219348 S\n0.554495 0.054481 0.109034 S\n0.945518 0.445504 0.890966 S\n0.000000 0.000000 0.000000 S\n0.890323 0.890323 0.780651 S\n0.779327 0.779326 0.558674 S\n0.054482 0.554496 0.109034 S\n",
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"structure_string": "Pd14 Se8\n1.0\n5.380415 0.000000 0.000000\n0.000000 7.059075 0.000000\n0.000000 0.000000 10.380220\nPd Se\n14 8\ndirect\n0.663292 0.870816 0.632993 Pd\n0.647874 0.687119 0.917691 Pd\n0.647874 0.312881 0.082309 Pd\n0.352127 0.187119 0.582309 Pd\n0.993581 0.586540 0.726341 Pd\n0.993581 0.413461 0.273659 Pd\n0.006420 0.086539 0.773659 Pd\n0.352127 0.812882 0.417691 Pd\n0.675947 0.500000 0.500000 Pd\n0.324054 0.000000 0.000000 Pd\n0.336709 0.629185 0.132993 Pd\n0.336709 0.370815 0.867007 Pd\n0.663292 0.129185 0.367007 Pd\n0.006420 0.913461 0.226341 Pd\n0.315989 0.175545 0.219837 Se\n0.998366 0.000000 0.500000 Se\n0.001635 0.500000 0.000000 Se\n0.172258 0.500000 0.500000 Se\n0.827743 0.000000 0.000000 Se\n0.684011 0.675546 0.280163 Se\n0.684011 0.324455 0.719837 Se\n0.315989 0.824455 0.780163 Se\n",
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"created_at": "2022-09-04T14:38:33.724031Z",
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"structure_string": "Hf4 Cr8 Si10\n1.0\n6.894786 -0.006384 -6.094302\n-0.600598 4.714926 -7.879554\n0.004892 0.006384 9.202096\nHf Cr Si\n4 8 10\ndirect\n0.737770 0.358491 0.379280 Hf\n0.262230 0.641509 0.620722 Hf\n0.979213 0.858492 0.120724 Hf\n0.020787 0.141509 0.879278 Hf\n0.189908 0.438167 0.751741 Cr\n0.686426 0.938167 0.748261 Cr\n0.313574 0.061833 0.251741 Cr\n0.810092 0.561834 0.248261 Cr\n0.692176 0.942177 0.250002 Cr\n0.692176 0.442177 0.750001 Cr\n0.307824 0.557824 0.250001 Cr\n0.307824 0.057823 0.750000 Cr\n0.361748 0.935398 0.426352 Si\n0.418997 0.210608 0.208389 Si\n0.581003 0.789393 0.791613 Si\n0.002219 0.710608 0.291612 Si\n0.997782 0.289393 0.708390 Si\n-0.000000 0.250000 0.250000 Si\n-0.000000 0.750000 0.750001 Si\n0.509047 0.435398 0.073650 Si\n0.490953 0.564602 0.926352 Si\n0.638252 0.064602 0.573650 Si\n",
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"structure_string": "Li8 V2 F12\n1.0\n3.007837 0.000000 0.000000\n0.000000 8.169880 -0.000000\n0.000000 -0.000000 9.365739\nLi V F\n8 2 12\ndirect\n0.500001 0.807739 0.186503 Li\n0.000000 0.363816 0.579464 Li\n0.000000 0.136184 0.079464 Li\n0.500001 0.692261 0.686503 Li\n0.500001 0.307739 0.313497 Li\n0.000000 0.863816 0.920536 Li\n0.000000 0.636185 0.420536 Li\n0.500001 0.192261 0.813497 Li\n0.500001 0.000000 0.500000 V\n0.500001 0.500000 0.000000 V\n0.000000 0.902799 0.627726 F\n0.000000 0.597201 0.127726 F\n0.500001 0.728075 0.885758 F\n0.000000 0.415642 0.381647 F\n0.000000 0.584358 0.618353 F\n0.000000 0.915642 0.118353 F\n0.000000 0.402799 0.872274 F\n0.000000 0.097201 0.372274 F\n0.500001 0.228075 0.614242 F\n0.500001 0.771925 0.385758 F\n0.500001 0.271925 0.114242 F\n0.000000 0.084358 0.881647 F\n",
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"structure_string": "Li2 Co2 P4 O14\n1.0\n4.932206 -0.065210 -0.053660\n0.235315 6.573497 0.067392\n0.324892 3.059749 7.633081\nLi Co P O\n2 2 4 14\ndirect\n0.278540 0.824101 0.004800 Li\n0.803907 0.090636 0.457536 Li\n0.757187 0.799437 0.269799 Co\n0.243371 0.224748 0.722474 Co\n0.276108 0.463615 0.311587 P\n0.714998 0.555426 0.678164 P\n0.244568 0.120762 0.166070 P\n0.765040 0.883415 0.839265 P\n0.672445 0.851922 0.025880 O\n0.589789 0.050052 0.696413 O\n0.898194 0.354675 0.747523 O\n0.443730 0.964083 0.299503 O\n0.824038 0.745907 0.512518 O\n0.289426 0.131910 0.981355 O\n0.068129 0.919865 0.800274 O\n0.153069 0.280280 0.470468 O\n0.098206 0.671135 0.228879 O\n0.705733 0.646344 0.834240 O\n0.945336 0.071623 0.229963 O\n0.290286 0.366586 0.156654 O\n0.571030 0.519523 0.331103 O\n0.421644 0.499322 0.660047 O\n",
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{
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.266902 -0.008390 -2.246986\n-2.612193 8.709285 -0.184806\n-0.100421 0.037295 5.202057\nLi Mn B O\n2 4 4 12\ndirect\n0.674340 0.189478 0.254120 Li\n0.325659 0.810522 0.745880 Li\n0.744371 0.398851 0.759840 Mn\n0.751895 0.870240 0.277613 Mn\n0.248103 0.129760 0.722386 Mn\n0.255629 0.601146 0.240160 Mn\n0.744720 0.053602 0.780268 B\n0.742223 0.530531 0.274335 B\n0.257778 0.469470 0.725665 B\n0.255280 0.946398 0.219731 B\n0.281120 0.606896 0.622373 O\n0.332932 0.825571 0.141082 O\n0.358085 0.357831 0.661934 O\n0.705431 0.918280 0.887478 O\n0.294569 0.081720 0.112521 O\n0.839327 0.070510 0.566349 O\n0.667067 0.174429 0.858917 O\n0.718882 0.393104 0.377625 O\n0.862281 0.559850 0.087177 O\n0.137726 0.440154 0.912829 O\n0.641911 0.642167 0.338063 O\n0.160672 0.929490 0.433650 O\n",
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{
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"created_at": "2022-09-04T14:38:33.769861Z",
"updated_at": "2022-09-04T14:38:33.769889Z",
"structure_string": "Al4 Sn4 O14\n1.0\n6.068935 -0.000000 3.503901\n2.022979 5.721847 3.503901\n-0.000000 -0.000000 7.007803\nAl Sn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 -0.000001 Al\n0.500000 0.500000 0.499999 Al\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.642913 0.107087 0.107087 O\n0.107087 0.107087 0.642913 O\n0.642913 0.642913 0.107086 O\n0.892914 0.357087 0.357086 O\n0.357087 0.892913 0.357086 O\n0.357087 0.357087 0.892912 O\n0.357087 0.892913 0.892912 O\n0.892914 0.357087 0.892912 O\n0.107087 0.642913 0.642912 O\n0.642913 0.107087 0.642912 O\n0.375000 0.375000 0.374999 O\n0.625000 0.625000 0.624999 O\n0.892914 0.892913 0.357086 O\n0.107087 0.642913 0.107087 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Sn",
"O"
],
"chemical_system": "Al-O-Sn",
"density": 5.505054646602809,
"density_atomic": 0.09040492064533405,
"volume": 243.34958587384654,
"volume_molar": 6.661297545545508,
"formula_full": "Al4 Sn4 O14",
"formula_reduced": "Al2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.1442566818181814,
"spacegroup": 227
}
]
}