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{
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{
"id": "mp-647305",
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"structure_string": "Si16 Ag80 Cl16 O64\n1.0\n12.987150 0.005763 0.000000\n-6.227495 11.442640 0.000000\n0.000000 0.000000 19.458328\nSi Ag Cl O\n16 80 16 64\ndirect\n0.677514 0.576609 0.608580 Si\n0.317241 0.930842 0.101812 Si\n0.817241 0.930842 0.398188 Si\n0.177514 0.576609 0.891420 Si\n0.564204 0.679513 0.102645 Si\n0.064204 0.679513 0.397355 Si\n0.682759 0.069158 0.898188 Si\n0.935796 0.320487 0.602645 Si\n0.569264 0.171190 0.394118 Si\n0.822486 0.423391 0.108580 Si\n0.322486 0.423391 0.391420 Si\n0.182759 0.069158 0.601812 Si\n0.430736 0.828810 0.605882 Si\n0.069264 0.171190 0.105882 Si\n0.930736 0.828810 0.894118 Si\n0.435796 0.320487 0.897355 Si\n0.580259 0.926242 0.751997 Ag\n0.501453 0.332495 0.292168 Ag\n0.553878 0.701231 0.393630 Ag\n0.056012 0.943441 0.462948 Ag\n0.946122 0.298769 0.893630 Ag\n0.558715 0.942566 0.463435 Ag\n0.449141 0.570317 0.533479 Ag\n0.074022 0.432572 0.747596 Ag\n0.332039 0.206684 0.056176 Ag\n0.047338 0.422367 0.452377 Ag\n0.452662 0.577633 0.952377 Ag\n0.181516 0.800461 0.960102 Ag\n0.318484 0.199539 0.460102 Ag\n0.080259 0.926242 0.748003 Ag\n0.193423 0.250462 0.257259 Ag\n0.815801 0.453915 0.700204 Ag\n0.941285 0.057434 0.963435 Ag\n0.184199 0.546085 0.299796 Ag\n0.693423 0.250462 0.242741 Ag\n0.681516 0.800461 0.539898 Ag\n0.456923 0.832882 0.199394 Ag\n0.296800 0.941765 0.399346 Ag\n0.796800 0.941765 0.100654 Ag\n0.446832 0.805225 0.902148 Ag\n0.704952 0.309592 0.533336 Ag\n0.425978 0.567428 0.247596 Ag\n0.354257 0.005860 0.702160 Ag\n0.058715 0.942566 0.036565 Ag\n0.732445 0.806046 0.241586 Ag\n0.043077 0.167118 0.699394 Ag\n0.001453 0.332495 0.207832 Ag\n0.446122 0.298769 0.606370 Ag\n0.767555 0.193954 0.741586 Ag\n0.553168 0.194775 0.097852 Ag\n0.574022 0.432572 0.752404 Ag\n0.203200 0.058235 0.899346 Ag\n0.998547 0.667505 0.792168 Ag\n0.498547 0.667505 0.707832 Ag\n0.791499 0.441551 0.396371 Ag\n0.795048 0.690408 0.033336 Ag\n0.315801 0.453915 0.799796 Ag\n0.952662 0.577633 0.547623 Ag\n0.667961 0.793317 0.943824 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{
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"formula_anonymous": "ABCD4",
"energy": -195.46036565,
"energy_per_atom": -6.980727344642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.30436565,
"band_gap": 2.7322999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.971000Z",
"spacegroup": 5
},
{
"id": "mp-1233946",
"created_at": "2022-09-04T14:42:29.283972Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.067081 3.112974 4.721134\n5.111954 -1.745371 5.511292\n3.927188 1.831407 -5.747063\nMg Al H O\n1 4 12 12\ndirect\n0.244168 0.891433 0.626521 Mg\n0.500389 0.857167 0.317707 Al\n0.543390 0.182024 0.696884 Al\n0.975902 0.632397 0.650584 Al\n0.035804 0.300862 0.376701 Al\n0.934539 0.030086 0.519952 H\n0.771143 0.718969 0.033295 H\n0.581921 0.541913 0.803129 H\n0.427109 0.517060 0.140425 H\n0.854233 0.590178 0.204377 H\n0.843075 0.300998 0.569934 H\n0.320519 0.139461 0.220006 H\n0.743217 0.900614 0.813970 H\n0.553040 0.752592 0.998796 H\n0.476384 0.239142 0.005207 H\n0.093701 0.387902 0.108588 H\n0.944082 0.725897 0.002268 H\n0.914585 0.935273 0.578280 O\n0.135153 0.086785 0.437449 O\n0.453549 0.404973 0.676264 O\n0.564924 0.610957 0.348207 O\n0.007029 0.578443 0.403382 O\n0.006355 0.391432 0.639829 O\n0.509140 0.119746 0.393387 O\n0.550760 0.914835 0.636099 O\n0.389689 0.791418 0.961976 O\n0.607587 0.178149 0.021636 O\n0.971482 0.274919 0.052984 O\n0.070816 0.745044 0.981485 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.3699483654667732,
"density_atomic": 0.12306543149512014,
"volume": 235.64700214901472,
"volume_molar": 4.8934462641841,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.37813719,
"energy_per_atom": -5.978556454827586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.13413719,
"band_gap": 3.7012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.849000Z",
"spacegroup": 1
}
]
}