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{
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{
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{
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"created_at": "2022-09-04T14:41:54.841291Z",
"structure_string": "Na12 Be12 P12 O48\n1.0\n7.897673 0.000000 0.000000\n0.000000 8.230028 0.000000\n0.000000 8.208391 14.355209\nNa Be P O\n12 12 12 48\ndirect\n0.967910 0.297115 0.931232 Na\n0.467910 0.702885 0.568768 Na\n0.032090 0.702885 0.068768 Na\n0.532090 0.297115 0.431232 Na\n0.528127 0.357293 0.912323 Na\n0.028127 0.642707 0.587677 Na\n0.471873 0.642707 0.087677 Na\n0.971873 0.357293 0.412323 Na\n0.000429 0.001917 0.750598 Na\n0.500429 0.998083 0.749402 Na\n0.999571 0.998083 0.249402 Na\n0.499571 0.001917 0.250598 Na\n0.831505 0.658958 0.909399 Be\n0.331505 0.341042 0.590601 Be\n0.168495 0.341042 0.090601 Be\n0.668495 0.658958 0.409399 Be\n0.331376 0.982936 0.919053 Be\n0.831376 0.017064 0.580947 Be\n0.668624 0.017064 0.080947 Be\n0.168624 0.982936 0.419053 Be\n0.831482 0.320405 0.759123 Be\n0.331482 0.679595 0.740877 Be\n0.168518 0.679595 0.240877 Be\n0.668518 0.320405 0.259123 Be\n0.210444 0.659645 0.908827 P\n0.710444 0.340355 0.591173 P\n0.789556 0.340355 0.091173 P\n0.289556 0.659645 0.408827 P\n0.709344 0.975590 0.918929 P\n0.209344 0.024410 0.581071 P\n0.290656 0.024410 0.081071 P\n0.790656 0.975590 0.418929 P\n0.213489 0.318347 0.762116 P\n0.713489 0.681653 0.737884 P\n0.786511 0.681653 0.237884 P\n0.286511 0.318347 0.262116 P\n0.027499 0.618429 0.890808 O\n0.527499 0.381571 0.609192 O\n0.972501 0.381571 0.109192 O\n0.472501 0.618429 0.390808 O\n0.525490 0.900974 0.935496 O\n0.025490 0.099026 0.564504 O\n0.474510 0.099026 0.064504 O\n0.974510 0.900974 0.435496 O\n0.028384 0.278628 0.797929 O\n0.528384 0.721372 0.702071 O\n0.971616 0.721372 0.202071 O\n0.471616 0.278628 0.297929 O\n0.333257 0.606979 0.852410 O\n0.833257 0.393021 0.647590 O\n0.666743 0.393021 0.147590 O\n0.166743 0.606979 0.352410 O\n0.831161 0.807951 0.947693 O\n0.331161 0.192049 0.552307 O\n0.168839 0.192049 0.052307 O\n0.668839 0.807951 0.447693 O\n0.333111 0.208302 0.846429 O\n0.833111 0.791698 0.653571 O\n0.666889 0.791698 0.153571 O\n0.166889 0.208302 0.346429 O\n0.746655 0.456465 0.985531 O\n0.246655 0.543535 0.514469 O\n0.253345 0.543535 0.014469 O\n0.753345 0.456465 0.485531 O\n0.748350 0.069332 0.978571 O\n0.248350 0.930668 0.521429 O\n0.251650 0.930668 0.021429 O\n0.751650 0.069332 0.478571 O\n0.751226 0.469219 0.786713 O\n0.251226 0.530781 0.713287 O\n0.248774 0.530781 0.213287 O\n0.748774 0.469219 0.286713 O\n0.225244 0.871131 0.876934 O\n0.725244 0.128869 0.623066 O\n0.774756 0.128869 0.123066 O\n0.274756 0.871131 0.376934 O\n0.732276 0.120258 0.814355 O\n0.232276 0.879742 0.685645 O\n0.267724 0.879742 0.185645 O\n0.767724 0.120258 0.314355 O\n0.733313 0.748968 0.810012 O\n0.233313 0.251032 0.689988 O\n0.266687 0.251032 0.189988 O\n0.766687 0.748968 0.310012 O\n",
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{
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{
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"volume_molar": 4.066846243310305,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -172.09318669,
"energy_per_atom": -6.146185238928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.84918669,
"band_gap": 5.8109,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.706000Z",
"spacegroup": 19
}
]
}