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"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.233546 3.342018 4.715954\n4.902456 -1.741055 5.032124\n4.135003 1.800686 -5.600336\nMg Al H O\n1 4 12 12\ndirect\n0.593037 0.582964 0.992131 Mg\n0.477417 0.824101 0.306163 Al\n0.486864 0.141483 0.658331 Al\n0.982450 0.653542 0.643384 Al\n0.012073 0.296606 0.342948 Al\n0.970045 0.969307 0.541516 H\n0.947246 0.927627 0.217822 H\n0.773049 0.764858 0.978150 H\n0.448281 0.456392 0.272504 H\n0.145627 0.674667 0.422365 H\n0.867789 0.294006 0.575966 H\n0.280508 0.107973 0.182330 H\n0.609379 0.819638 0.744701 H\n0.472186 0.913205 0.976011 H\n0.460603 0.201803 0.000300 H\n0.974758 0.375991 0.994681 H\n0.938079 0.711787 0.968822 H\n0.891976 0.895542 0.584532 O\n0.076723 0.054000 0.399273 O\n0.409647 0.379840 0.637716 O\n0.564380 0.567247 0.305717 O\n0.991625 0.584168 0.368618 O\n0.996547 0.385304 0.601208 O\n0.461560 0.091738 0.357646 O\n0.476629 0.864511 0.572144 O\n0.402137 0.787675 0.972022 O\n0.586848 0.156091 0.002257 O\n0.913592 0.254404 0.998866 O\n0.072628 0.680127 0.967272 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
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"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.387020399372427,
"density_atomic": 0.12395193908731605,
"volume": 233.96164847063338,
"volume_molar": 4.858448205282046,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -174.30949791,
"energy_per_atom": -6.010672341724138,
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"updated_at": "2021-11-28T01:35:10.237000Z",
"spacegroup": 1
},
{
"id": "mp-626074",
"created_at": "2022-09-04T14:40:05.399622Z",
"structure_string": "Al8 H24 O24\n1.0\n5.170215 0.000000 0.000000\n0.000000 8.889143 0.000000\n0.000000 0.913207 9.833968\nAl H O\n8 24 24\ndirect\n0.985146 0.912761 0.249842 Al\n0.513645 0.425049 0.755177 Al\n0.013645 0.574951 0.244823 Al\n0.485146 0.087239 0.750158 Al\n0.492978 0.077684 0.245507 Al\n0.004314 0.587501 0.752266 Al\n0.504314 0.412499 0.247734 Al\n0.992978 0.922316 0.754493 Al\n0.380118 0.822585 0.369075 H\n0.130893 0.332767 0.872377 H\n0.630893 0.667233 0.127623 H\n0.880118 0.177415 0.630925 H\n0.899559 0.319779 0.359452 H\n0.582204 0.830985 0.859417 H\n0.082204 0.169015 0.140583 H\n0.399559 0.680221 0.640548 H\n0.273801 0.201854 0.428118 H\n0.101503 0.734406 0.951817 H\n0.601503 0.265594 0.048183 H\n0.773801 0.798146 0.571882 H\n0.789190 0.696727 0.428342 H\n0.809433 0.210230 0.871021 H\n0.309433 0.789770 0.128979 H\n0.289190 0.303273 0.571658 H\n0.797636 0.042311 0.453117 H\n0.705597 0.542573 0.958426 H\n0.205597 0.457427 0.041574 H\n0.297636 0.957689 0.546883 H\n0.318201 0.548005 0.451191 H\n0.182468 0.047122 0.957017 H\n0.682468 0.952878 0.042983 H\n0.818201 0.451995 0.548809 H\n0.300159 0.922204 0.355502 O\n0.205611 0.433778 0.862262 O\n0.705611 0.566222 0.137738 O\n0.800159 0.077796 0.644498 O\n0.816231 0.418731 0.355203 O\n0.673385 0.927638 0.857089 O\n0.173385 0.072362 0.142911 O\n0.316231 0.581269 0.644797 O\n0.371374 0.231868 0.347721 O\n0.126287 0.745304 0.852546 O\n0.626287 0.254696 0.147454 O\n0.871374 0.768132 0.652279 O\n0.874769 0.726949 0.343551 O\n0.626283 0.235731 0.859234 O\n0.126283 0.764269 0.140766 O\n0.374769 0.273051 0.656449 O\n0.796025 0.039358 0.354030 O\n0.704352 0.548834 0.858324 O\n0.204352 0.451166 0.141676 O\n0.296025 0.960642 0.645970 O\n0.318498 0.546504 0.352000 O\n0.172098 0.062395 0.856770 O\n0.672098 0.937605 0.143230 O\n0.818498 0.453496 0.648000 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.292747421553231,
"density_atomic": 0.1239055443958229,
"volume": 451.9571765175011,
"volume_molar": 4.8602673830009975,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -343.46770961,
"energy_per_atom": -6.133351957321429,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -326.97970961,
"band_gap": 4.614999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0012122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.315000Z",
"spacegroup": 4
},
{
"id": "mp-1104792",
"created_at": "2022-09-04T14:39:41.890811Z",
"structure_string": "Mn1 Be12\n1.0\n-3.577728 3.577728 2.049211\n3.577728 -3.577728 2.049211\n3.577728 3.577728 -2.049211\nMn Be\n1 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.000000 0.346426 0.346426 Be\n0.000000 0.653574 0.653574 Be\n0.653574 0.000000 0.653574 Be\n0.346426 0.000000 0.346426 Be\n0.500000 0.290087 0.790087 Be\n0.500000 0.709913 0.209913 Be\n0.709913 0.500000 0.209913 Be\n0.290087 0.500000 0.790087 Be\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Mn",
"Be"
],
"chemical_system": "Be-Mn",
"density": 2.5810698201417828,
"density_atomic": 0.12390306303468,
"volume": 104.9207314298707,
"volume_molar": 4.860364717791057,
"formula_full": "Mn1 Be12",
"formula_reduced": "MnBe12",
"formula_anonymous": "AB12",
"energy": -54.85336789,
"energy_per_atom": -4.219489837692308,
"energy_above_hull": null,
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"energy_uncorrected": -54.85336789,
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"updated_at": "2021-11-28T01:34:27.953000Z",
"spacegroup": 139
}
]
}