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{
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{
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{
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"structure_string": "H12 C22 O8\n1.0\n6.922993 0.103923 3.636588\n2.806657 7.376357 0.518574\n0.048001 0.131666 7.886683\nH C O\n12 22 8\ndirect\n0.637021 0.087202 0.007574 H\n0.947002 0.937667 0.311417 H\n0.241417 0.172278 0.605889 H\n0.758582 0.827723 0.394110 H\n0.679381 0.517645 0.375518 H\n0.320619 0.482356 0.624481 H\n0.052998 0.062334 0.688582 H\n0.619875 0.195276 0.468365 H\n0.221890 0.006239 0.338674 H\n0.778110 0.993761 0.661326 H\n0.362979 0.912798 -0.007574 H\n0.380125 0.804725 0.531635 H\n0.320165 0.383168 0.217652 C\n0.098101 0.164212 0.727909 C\n0.901899 0.835789 0.272091 C\n0.991562 0.237523 0.050971 C\n0.008437 0.762478 0.949029 C\n0.860246 0.385456 0.992506 C\n0.139754 0.614544 0.007494 C\n0.925672 0.343831 0.803412 C\n0.074327 0.656169 0.196588 C\n0.679834 0.616833 0.782348 C\n0.599444 0.663598 0.988053 C\n0.310382 0.449616 0.903460 C\n0.689617 0.550384 0.096540 C\n0.569700 0.172831 0.922393 C\n0.400555 0.336402 0.011946 C\n0.647901 0.122272 0.728011 C\n0.352099 0.877728 0.271988 C\n0.430300 0.827170 0.077607 C\n0.441202 0.765865 0.378803 C\n0.390947 0.396513 0.707533 C\n0.609053 0.603487 0.292466 C\n0.558798 0.234136 0.621197 C\n0.867442 0.890542 0.107293 O\n0.382136 0.293163 0.323678 O\n0.617864 0.706838 0.676321 O\n0.153130 0.552645 0.304151 O\n0.846869 0.447356 0.695848 O\n0.007378 0.782130 0.794171 O\n0.992621 0.217871 0.205829 O\n0.132558 0.109459 0.892707 O\n",
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{
"id": "jvasp-52273",
"created_at": "2022-09-04T14:36:33.014648Z",
"updated_at": "2022-09-04T14:36:33.014673Z",
"structure_string": "Mg9 Cu1 O10\n1.0\n-3.008131 0.006741 -0.029986\n1.480412 6.492064 0.023274\n-0.151927 -2.002534 -9.753275\nMg Cu O\n9 1 10\ndirect\n0.604467 0.200451 0.800349 Mg\n0.226740 0.401903 0.602922 Mg\n0.297316 0.599928 0.901088 Mg\n0.690300 0.397492 0.100863 Mg\n0.911624 0.800974 0.699616 Mg\n0.811143 0.595485 0.401197 Mg\n0.518676 0.003415 0.499832 Mg\n0.397868 0.805428 0.199510 Mg\n-0.017782 -0.001001 0.997775 Mg\n0.104526 0.200469 0.300347 Cu\n0.067395 0.100725 0.650838 O\n0.141551 0.300176 0.949859 O\n0.710374 0.305026 0.457930 O\n0.498614 0.095875 0.142765 O\n0.759173 0.501419 0.751328 O\n0.252303 0.501021 0.250761 O\n0.369374 0.701571 0.549978 O\n0.449763 0.899482 0.849371 O\n0.839591 0.699333 0.050724 O\n0.956714 0.899891 0.349937 O\n",
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"created_at": "2022-09-04T14:38:04.073028Z",
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"structure_string": "Li3 Fe1 P2 H1 O8\n1.0\n4.965031 0.102003 0.044149\n-2.002752 4.621724 0.000074\n-0.008986 -0.094976 6.170356\nLi Fe P H O\n3 1 2 1 8\ndirect\n0.622271 0.221007 0.755393 Li\n-0.000001 -0.000000 0.500000 Li\n0.377727 0.778991 0.244607 Li\n0.000000 0.000000 0.000000 Fe\n0.640166 0.360423 0.245810 P\n0.359832 0.639575 0.754190 P\n-0.000001 0.499999 0.500000 H\n0.760866 0.249437 0.049176 O\n0.782202 0.294793 0.457685 O\n0.308308 0.191277 0.262661 O\n0.275675 0.310744 0.762128 O\n0.724323 0.689254 0.237872 O\n0.691691 0.808720 0.737339 O\n0.217796 0.705205 0.542316 O\n0.239133 0.750561 0.950824 O\n",
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{
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{
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],
"chemical_system": "Al-B-H",
"density": 0.7794593330382318,
"density_atomic": 0.10502644618649001,
"volume": 609.3703283681381,
"volume_molar": 5.7339279568755455,
"formula_full": "Al4 B12 H48",
"formula_reduced": "Al(BH4)3",
"formula_anonymous": "AB3C12",
"energy_above_hull": 3.580274409375,
"spacegroup": 33
},
{
"id": "jvasp-48424",
"created_at": "2022-09-04T14:35:49.896311Z",
"updated_at": "2022-09-04T14:35:49.896335Z",
"structure_string": "Li10 Co2 O6 F2\n1.0\n-1.829513 -4.537131 -4.249456\n-1.829513 4.537131 -4.249456\n3.709143 0.000000 -2.853797\nLi Co O F\n10 2 6 2\ndirect\n0.955718 0.555595 0.251813 Li\n0.465995 0.041112 0.742777 Li\n0.208889 0.784006 0.507225 Li\n0.784006 0.208889 0.507225 Li\n0.984513 0.984513 0.006456 Li\n0.041112 0.465995 0.742777 Li\n0.694406 0.294283 0.998190 Li\n0.555595 0.955718 0.251813 Li\n0.294283 0.694406 0.998190 Li\n0.265487 0.265487 0.243546 Li\n0.753631 0.753631 0.749092 Co\n0.496369 0.496369 0.500911 Co\n0.230386 0.523607 0.377825 O\n0.763624 0.486377 0.625001 O\n0.523607 0.230386 0.377825 O\n0.486377 0.763624 0.625001 O\n0.726393 0.019615 0.872176 O\n0.019615 0.726393 0.872176 O\n0.977132 0.272868 0.125001 F\n0.272868 0.977132 0.125001 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.8018309414201377,
"density_atomic": 0.1050396334409336,
"volume": 190.40432020592016,
"volume_molar": 5.733208087960817,
"formula_full": "Li10 Co2 O6 F2",
"formula_reduced": "Li5CoO3F",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.4570681682499995,
"spacegroup": 12
}
]
}