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{
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"structure_string": "Sr4 Mg4\n1.0\n12.962680 0.000000 0.781972\n0.000000 3.941254 0.000000\n-2.527937 0.000000 5.517353\nSr Mg\n4 4\ndirect\n0.897565 0.499999 0.672120 Sr\n0.602434 0.000000 0.327879 Sr\n0.397565 0.000000 0.672120 Sr\n0.102435 0.499999 0.327879 Sr\n0.653314 0.499999 0.867508 Mg\n0.846686 0.000000 0.132491 Mg\n0.153314 0.000000 0.867508 Mg\n0.346686 0.499999 0.132491 Mg\n",
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{
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"updated_at": "2022-09-04T14:38:09.004425Z",
"structure_string": "Al2 Si2 H4 O9\n1.0\n2.489025 4.509024 -0.810689\n-2.533301 4.508586 0.530071\n-0.032830 -0.013310 7.383734\nAl Si H O\n2 2 4 9\ndirect\n0.797284 0.194587 0.480701 Al\n0.126177 0.536975 0.478276 Al\n0.333419 0.343090 0.089783 Si\n0.675997 0.657704 0.091624 Si\n0.209901 0.920011 0.326398 H\n0.237743 0.108123 0.739534 H\n0.553175 0.456531 0.737920 H\n0.862247 0.769559 0.734072 H\n0.129953 0.206142 0.608602 O\n0.022221 0.919943 0.326182 O\n0.964183 0.570558 0.995244 O\n0.404829 0.303200 0.316037 O\n0.503668 0.495577 0.994971 O\n0.785440 0.541916 0.317525 O\n0.513697 0.435796 0.608262 O\n0.431603 0.024700 0.018856 O\n0.897175 0.818879 0.613104 O\n",
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{
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"structure_string": "K2 Li1 Ce1 Cl6\n1.0\n6.384243 -0.000000 3.685945\n2.128081 6.019122 3.685945\n-0.000000 -0.000000 7.371889\nK Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.739508 0.260491 0.260491 Cl\n0.260491 0.260491 0.739508 Cl\n0.260491 0.739508 0.739508 Cl\n0.260491 0.739508 0.260491 Cl\n0.739508 0.260491 0.739508 Cl\n0.739508 0.739508 0.260491 Cl\n",
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{
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"structure_string": "Ru2 C8 O8\n1.0\n5.433041 -0.001721 -1.970719\n-1.031881 6.107738 -2.854646\n-0.079632 0.079906 8.294489\nRu C O\n2 8 8\ndirect\n0.000620 0.000633 0.000485 Ru\n0.500625 0.000639 0.000495 Ru\n0.127387 0.005327 0.253200 C\n0.873812 0.995936 0.747766 C\n0.060822 0.317433 0.120006 C\n0.627376 0.247164 0.253093 C\n0.940424 0.683830 0.880955 C\n0.440298 0.198530 0.880776 C\n0.373920 0.754116 0.747895 C\n0.560914 0.802740 0.120200 C\n0.798837 0.993487 0.598187 O\n0.702309 0.393460 0.402562 O\n0.597023 0.685476 0.191698 O\n0.096897 0.505709 0.191396 O\n0.404158 0.315771 0.809256 O\n0.202317 0.007783 0.402783 O\n0.904340 0.495554 0.809561 O\n0.299036 0.607819 0.598426 O\n",
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"density_atomic": 0.0763026140613585,
"volume": 366.9599049055369,
"volume_molar": 7.892443573633421,
"formula_full": "Ca4 Al4 B4 O16",
"formula_reduced": "CaAlBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.057714257619048,
"spacegroup": 37
}
]
}