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{
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{
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{
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{
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{
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{
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"structure_string": "Rb2 Na1 Au1 Br6\n1.0\n0.000000 5.557169 5.557169\n5.557169 0.000000 5.557169\n5.557169 5.557169 0.000000\nRb Na Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.760253 0.239747 0.239747 Br\n0.239747 0.239747 0.760253 Br\n0.239747 0.760253 0.760253 Br\n0.239747 0.760253 0.239747 Br\n0.760253 0.239747 0.760253 Br\n0.760253 0.760253 0.239747 Br\n",
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{
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"id": "mp-1369347",
"created_at": "2022-09-04T14:40:56.682759Z",
"structure_string": "Rb2 Na10 Be16 O22\n1.0\n-6.486901 0.000000 0.000000\n3.215165 8.949970 0.000000\n-0.166791 -4.870518 -9.594166\nRb Na Be O\n2 10 16 22\ndirect\n0.250105 0.296812 0.939317 Rb\n0.749895 0.703188 0.060683 Rb\n0.127163 0.512390 0.627056 Na\n0.246488 0.930291 0.516501 Na\n0.907012 0.505611 0.857226 Na\n0.736126 0.720701 0.539369 Na\n0.748563 0.078740 0.975747 Na\n0.753512 0.069709 0.483499 Na\n0.263874 0.279299 0.460631 Na\n0.092988 0.494389 0.142774 Na\n0.872837 0.487610 0.372944 Na\n0.251437 0.921260 0.024253 Na\n0.091168 0.141583 0.701445 Be\n0.450290 0.637786 0.275211 Be\n0.549710 0.362214 0.724789 Be\n0.274100 0.762114 0.850796 Be\n0.219616 0.756797 0.353626 Be\n0.616613 0.943549 0.271853 Be\n0.383387 0.056451 0.728147 Be\n0.504198 0.659126 0.749104 Be\n0.780384 0.243203 0.646374 Be\n0.495802 0.340874 0.250896 Be\n0.664682 0.957526 0.760548 Be\n0.908832 0.858417 0.298555 Be\n0.335318 0.042474 0.239452 Be\n0.041456 0.129068 0.214225 Be\n0.958544 0.870932 0.785775 Be\n0.725900 0.237886 0.149204 Be\n0.518761 0.093019 0.138117 O\n0.926274 0.025146 0.821991 O\n0.527771 0.520713 0.720965 O\n0.979885 0.277351 0.573259 O\n0.642087 0.795017 0.245599 O\n0.877358 0.009234 0.333236 O\n0.357913 0.204983 0.754401 O\n0.122642 0.990766 0.666764 O\n0.472229 0.479287 0.279035 O\n0.779680 0.357370 0.712808 O\n0.067403 0.731079 0.914151 O\n0.220320 0.642630 0.287192 O\n0.481239 0.906981 0.861883 O\n0.436159 0.891675 0.374106 O\n0.287436 0.643670 0.792928 O\n0.712564 0.356330 0.207072 O\n0.694602 0.816537 0.724442 O\n0.073726 0.974854 0.178009 O\n0.305398 0.183463 0.275558 O\n0.932597 0.268921 0.085849 O\n0.563841 0.108325 0.625894 O\n0.020115 0.722649 0.426741 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Be",
"O"
],
"chemical_system": "Be-Na-O-Rb",
"density": 2.67413129931559,
"density_atomic": 0.08976435742206981,
"volume": 557.013957832965,
"volume_molar": 6.70883291870964,
"formula_full": "Rb2 Na10 Be16 O22",
"formula_reduced": "RbNa5Be8O11",
"formula_anonymous": "AB5C8D11",
"energy": -199.26948919,
"energy_per_atom": -3.9853897838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.15548919,
"band_gap": 0.0842999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.481000Z",
"spacegroup": 2
}
]
}