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{
"id": "jvasp-61815",
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{
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"structure_string": "Mg6 Be2 Al16 O32\n1.0\n2.863911 -4.960438 -0.000000\n2.863911 4.960438 0.000000\n-0.000000 -0.000000 18.476029\nMg Be Al O\n6 2 16 32\ndirect\n0.000000 0.000000 0.999908 Mg\n0.000000 0.000000 0.499908 Mg\n0.000000 0.000000 0.799367 Mg\n0.000000 0.000000 0.299367 Mg\n0.333333 0.666667 0.733742 Mg\n0.666667 0.333333 0.233742 Mg\n0.333333 0.666667 0.996655 Be\n0.666667 0.333333 0.496655 Be\n0.333333 0.666667 0.267083 Al\n0.666667 0.333333 0.767083 Al\n0.501541 0.498459 0.393589 Al\n0.498458 0.996917 0.893589 Al\n0.996917 0.498458 0.393589 Al\n0.666667 0.333333 0.049555 Al\n0.333333 0.666667 0.549555 Al\n0.003082 0.501541 0.893589 Al\n0.833176 0.666351 0.639232 Al\n0.333649 0.166824 0.639232 Al\n0.666351 0.833176 0.139232 Al\n0.166824 0.333649 0.139232 Al\n0.833176 0.166824 0.639232 Al\n0.498459 0.501541 0.893589 Al\n0.501541 0.003082 0.393589 Al\n0.166824 0.833176 0.139232 Al\n0.323217 0.161608 0.082580 O\n0.838392 0.161608 0.082580 O\n0.161608 0.838392 0.582580 O\n0.676783 0.838392 0.582580 O\n0.838392 0.676783 0.082580 O\n0.000000 0.000000 0.191495 O\n0.519163 0.480836 0.699831 O\n0.480836 0.961673 0.199831 O\n0.961673 0.480836 0.699831 O\n0.480836 0.519163 0.199831 O\n0.038327 0.519164 0.199831 O\n0.519164 0.038327 0.699831 O\n0.161608 0.323217 0.582580 O\n0.000000 0.000000 0.691495 O\n0.666667 0.333333 0.951705 O\n0.814446 0.628892 0.834449 O\n0.185258 0.814742 0.952698 O\n0.814742 0.629483 0.452698 O\n0.370517 0.185258 0.452698 O\n0.629483 0.814742 0.952698 O\n0.185258 0.370517 0.952698 O\n0.814742 0.185258 0.452698 O\n0.333333 0.666667 0.838638 O\n0.666667 0.333333 0.338638 O\n0.371107 0.185554 0.834449 O\n0.185554 0.371107 0.334449 O\n0.333333 0.666667 0.083817 O\n0.628892 0.814446 0.334449 O\n0.185554 0.814446 0.334449 O\n0.814446 0.185554 0.834449 O\n0.333333 0.666667 0.451705 O\n0.666667 0.333333 0.583817 O\n",
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{
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"structure_string": "La1 Be1 Al3\n1.0\n4.005469 -0.016942 -4.682515\n-0.559203 3.966278 -4.682515\n0.014784 0.016942 6.161940\nLa Be Al\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500001 Be\n0.750000 0.250000 0.500001 Al\n0.620016 0.620016 0.000002 Al\n0.379985 0.379985 0.000001 Al\n",
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{
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"structure_string": "Be1 Al1 Ir2\n1.0\n-0.000000 2.926538 2.926538\n2.926538 0.000000 2.926538\n2.926538 2.926538 0.000000\nBe Al Ir\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Be\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "Be2 Al2 H10\n1.0\n4.458832 0.034261 -1.341425\n-1.144921 4.309468 -1.341425\n-0.008635 -0.011318 6.333669\nBe Al H\n2 2 10\ndirect\n0.662065 0.337933 0.750001 Be\n0.337934 0.662066 0.250001 Be\n0.000000 0.000000 0.000000 Al\n-0.000001 -0.000000 0.500000 Al\n0.348955 0.268395 0.594877 H\n0.731603 0.651044 0.905125 H\n0.651044 0.731605 0.405125 H\n0.268395 0.348955 0.094877 H\n0.090866 0.909133 0.750001 H\n0.909133 0.090867 0.250001 H\n0.310416 0.859285 0.112749 H\n0.140715 0.689585 0.387253 H\n0.689583 0.140715 0.887252 H\n0.859283 0.310415 0.612749 H\n",
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{
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335746 4.335746 4.469791\n4.335746 -4.335746 4.469791\n4.335746 4.335746 -4.469791\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971967 0.014818 0.349074 Na\n0.665745 0.622893 0.650927 Na\n0.377107 0.028033 0.042851 Na\n0.985183 0.334256 0.957150 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490437 0.250317 0.732035 Si\n0.518283 0.758403 0.267966 Si\n0.749683 0.481717 0.240119 Si\n0.241597 0.509564 0.759882 Si\n0.000000 0.000000 0.000000 Cl\n0.306178 0.589240 0.017800 O\n0.410760 0.428560 0.716938 O\n0.003076 0.309699 0.610824 O\n0.690302 0.301125 0.693378 O\n0.607747 0.996924 0.306623 O\n0.282834 0.009917 0.566545 O\n0.443372 0.716290 0.433456 O\n0.283710 0.717167 0.727083 O\n0.990083 0.556628 0.272918 O\n0.711622 0.693822 0.283063 O\n0.571441 0.288379 0.982201 O\n0.698875 0.392253 0.389177 O\n",
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{
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{
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"created_at": "2022-09-04T14:36:17.828182Z",
"updated_at": "2022-09-04T14:36:17.828208Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335747 4.335747 4.469991\n4.335747 -4.335747 4.469991\n4.335747 4.335747 -4.469991\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971952 0.014792 0.349069 Na\n0.665724 0.622883 0.650932 Na\n0.377117 0.028048 0.042840 Na\n0.985208 0.334276 0.957161 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490436 0.250312 0.732035 Si\n0.518277 0.758403 0.267966 Si\n0.749689 0.481723 0.240125 Si\n0.241597 0.509564 0.759876 Si\n0.000000 0.000000 0.000000 Cl\n0.306182 0.589261 0.017795 O\n0.410739 0.428534 0.716922 O\n0.003079 0.309719 0.610821 O\n0.690281 0.301101 0.693360 O\n0.607741 0.996921 0.306641 O\n0.282831 0.009918 0.566573 O\n0.443346 0.716259 0.433428 O\n0.283742 0.717170 0.727088 O\n0.990082 0.556654 0.272913 O\n0.711613 0.693818 0.283079 O\n0.571467 0.288388 0.982206 O\n0.698899 0.392259 0.389180 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3107856355153613,
"density_atomic": 0.06842791881349067,
"volume": 336.12011586512716,
"volume_molar": 8.800707173944804,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy_above_hull": 2.2185211029347824,
"spacegroup": 82
}
]
}