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{
"id": "jvasp-2211",
"created_at": "2022-09-04T14:36:56.611558Z",
"updated_at": "2022-09-04T14:36:56.611575Z",
"structure_string": "Al2 Cd1 Se4\n1.0\n5.248257 -0.000000 -2.486932\n-1.178454 5.114239 -2.486932\n0.009395 0.011806 6.801079\nAl Cd Se\n2 1 4\ndirect\n0.250000 0.750000 0.500001 Al\n0.500001 0.500000 0.000001 Al\n0.000000 0.000000 0.000000 Cd\n0.864715 0.873895 0.276812 Se\n0.412097 0.402917 0.276812 Se\n0.126106 0.587904 0.723189 Se\n0.597083 0.135286 0.723189 Se\n",
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{
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"created_at": "2022-09-04T14:36:52.675337Z",
"updated_at": "2022-09-04T14:36:52.675358Z",
"structure_string": "Al2 Cd1 S4\n1.0\n5.039406 0.000000 -2.391539\n-1.134947 4.909939 -2.391539\n-0.022436 -0.028213 6.457964\nAl Cd S\n2 1 4\ndirect\n0.249999 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 -0.000000 Cd\n0.911596 0.904236 0.272058 S\n0.360461 0.367821 0.272058 S\n0.095763 0.639539 0.727941 S\n0.632179 0.088404 0.727941 S\n",
"nsites": 7,
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{
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"created_at": "2022-09-04T14:36:34.556593Z",
"updated_at": "2022-09-04T14:36:34.556618Z",
"structure_string": "Al2 C1 O1\n1.0\n3.468370 0.000000 0.000000\n-1.734185 3.003697 0.000000\n0.000000 0.000000 4.096854\nAl C O\n2 1 1\ndirect\n0.333334 0.666668 0.000000 Al\n0.666668 0.333333 0.499999 Al\n0.333334 0.666668 0.499999 C\n0.666668 0.333333 0.000000 O\n",
"nsites": 4,
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"elements": [
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"density": 3.189252000313501,
"density_atomic": 0.09371906824973814,
"volume": 42.68074869610301,
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"formula_full": "Al2 C1 O1",
"formula_reduced": "Al2CO",
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"spacegroup": 187
},
{
"id": "jvasp-10909",
"created_at": "2022-09-04T14:37:16.114456Z",
"updated_at": "2022-09-04T14:37:16.114492Z",
"structure_string": "Al2 Bi3 O9\n1.0\n3.614810 0.000000 -0.000000\n0.000000 3.614810 -0.000000\n0.000000 -0.000000 13.291862\nAl Bi O\n2 3 9\ndirect\n0.500000 0.500000 0.825990 Al\n0.500000 0.500000 0.478940 Al\n0.000000 0.000000 -0.014014 Bi\n0.000000 0.000000 0.632635 Bi\n0.000000 0.000000 0.269903 Bi\n0.500000 0.000000 0.862135 O\n0.500000 0.000000 0.520619 O\n0.500000 0.000000 0.164126 O\n0.000000 0.500000 0.862135 O\n0.000000 0.500000 0.520619 O\n0.000000 0.500000 0.164126 O\n0.500000 0.500000 0.011554 O\n0.500000 0.500000 0.690093 O\n0.500000 0.500000 0.344470 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Bi-O",
"density": 7.886658506099311,
"density_atomic": 0.08060672231531105,
"volume": 173.6827847339568,
"volume_molar": 7.471015551833334,
"formula_full": "Al2 Bi3 O9",
"formula_reduced": "Al2(BiO3)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.3321078571428573,
"spacegroup": 99
},
{
"id": "jvasp-11273",
"created_at": "2022-09-04T14:38:28.711830Z",
"updated_at": "2022-09-04T14:38:28.711842Z",
"structure_string": "Al2 Bi2 O6\n1.0\n1.817905 -3.148704 -0.000000\n1.817905 3.148704 0.000000\n-0.000000 0.000000 12.843485\nAl Bi O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666665 0.333332 0.750000 Bi\n0.333332 0.666665 0.250000 Bi\n0.333332 0.666665 0.438147 O\n0.666665 0.333332 0.938147 O\n0.666665 0.333332 0.561853 O\n0.333332 0.666665 0.061853 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Al-Bi-O",
"density": 6.413876216857152,
"density_atomic": 0.0680117737632315,
"volume": 147.0333656465551,
"volume_molar": 8.854556243401033,
"formula_full": "Al2 Bi2 O6",
"formula_reduced": "AlBiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.80118952,
"spacegroup": 194
},
{
"id": "jvasp-34269",
"created_at": "2022-09-04T14:36:32.337732Z",
"updated_at": "2022-09-04T14:36:32.337754Z",
"structure_string": "Al2 Bi2 O6\n1.0\n4.678646 -0.014065 2.760140\n1.569597 4.407567 2.760145\n-0.019999 -0.014057 5.432068\nAl Bi O\n2 2 6\ndirect\n0.721247 0.721246 0.721246 Al\n0.221246 0.221247 0.221246 Al\n0.991891 0.991887 0.991891 Bi\n0.491890 0.491888 0.491891 Bi\n0.451422 0.918480 0.013464 O\n0.951423 0.513463 0.418480 O\n0.013464 0.451421 0.918481 O\n0.513464 0.418479 0.951421 O\n0.418481 0.951421 0.513464 O\n0.918481 0.013462 0.451420 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Al-Bi-O",
"density": 8.382572401196233,
"density_atomic": 0.08888753047738523,
"volume": 112.50171926583336,
"volume_molar": 6.775011891608523,
"formula_full": "Al2 Bi2 O6",
"formula_reduced": "AlBiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "jvasp-13155",
"created_at": "2022-09-04T14:36:50.698988Z",
"updated_at": "2022-09-04T14:36:50.698999Z",
"structure_string": "Al2 Bi2 Br12\n1.0\n7.766130 -0.205493 0.046971\n-1.208458 7.492700 -0.132921\n-2.460693 -2.355614 9.088866\nAl Bi Br\n2 2 12\ndirect\n0.680082 0.272287 0.843162 Al\n0.319918 0.727714 0.156839 Al\n0.803189 0.481008 0.291489 Bi\n0.196812 0.518993 0.708512 Bi\n0.526331 0.289594 0.352903 Br\n0.473670 0.710407 0.647097 Br\n0.759264 0.586951 0.962526 Br\n0.240736 0.413051 0.037474 Br\n0.842512 0.182576 0.681456 Br\n0.157489 0.817425 0.318545 Br\n0.744122 0.128015 0.034337 Br\n0.255878 0.871986 0.965663 Br\n0.368047 0.177614 0.707967 Br\n0.631953 0.822387 0.292034 Br\n0.067362 0.294000 0.405122 Br\n0.932639 0.706001 0.594878 Br\n",
"nsites": 16,
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"elements": [
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"Br"
],
"chemical_system": "Al-Bi-Br",
"density": 4.5244130675985925,
"density_atomic": 0.03046931832314098,
"volume": 525.1184102746481,
"volume_molar": 19.764606139633507,
"formula_full": "Al2 Bi2 Br12",
"formula_reduced": "AlBiBr6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.18463271625,
"spacegroup": 2
},
{
"id": "jvasp-18541",
"created_at": "2022-09-04T14:37:02.623471Z",
"updated_at": "2022-09-04T14:37:02.623490Z",
"structure_string": "Al2 B2 Ru3\n1.0\n2.942844 0.000000 0.000000\n0.000000 2.989205 -0.520602\n0.000000 0.037643 9.058189\nAl B Ru\n2 2 3\ndirect\n0.499999 0.579214 0.158426 Al\n0.499999 0.420787 0.841574 Al\n0.499999 0.722913 0.445824 B\n0.499999 0.277088 0.554176 B\n0.000000 0.825597 0.651193 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.174404 0.348807 Ru\n",
"nsites": 7,
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"elements": [
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"B",
"Ru"
],
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"density": 7.888145173999919,
"density_atomic": 0.08778483780330101,
"volume": 79.74042186743979,
"volume_molar": 6.860114924964351,
"formula_full": "Al2 B2 Ru3",
"formula_reduced": "Al2B2Ru3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 4.149636038095239,
"spacegroup": 65
},
{
"id": "jvasp-58388",
"created_at": "2022-09-04T14:37:30.312536Z",
"updated_at": "2022-09-04T14:37:30.312552Z",
"structure_string": "Al2 B2 O6\n1.0\n4.071235 -0.002963 3.380454\n1.585241 3.749929 3.380454\n-0.004473 -0.002963 5.291730\nAl B O\n2 2 6\ndirect\n0.499999 0.500001 0.499999 Al\n0.000000 0.000000 0.000000 Al\n0.749999 0.750001 0.749999 B\n0.250000 0.250000 0.250000 B\n0.749999 0.057744 0.442257 O\n0.442257 0.750000 0.057742 O\n0.942256 0.557744 0.249999 O\n0.250000 0.942258 0.557741 O\n0.557742 0.250001 0.942256 O\n0.057743 0.442258 0.749999 O\n",
"nsites": 10,
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"elements": [
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"density": 3.522090037456628,
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"volume": 80.89450950018359,
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"formula_full": "Al2 B2 O6",
"formula_reduced": "AlBO3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-14891",
"created_at": "2022-09-04T14:36:52.452821Z",
"updated_at": "2022-09-04T14:36:52.452833Z",
"structure_string": "Al2 B2 Mo2\n1.0\n3.115331 0.000000 0.000000\n0.000000 3.154799 -0.724578\n0.000000 -0.006011 7.204093\nAl B Mo\n2 2 2\ndirect\n0.750000 0.301578 0.603156 Al\n0.250000 0.698422 0.396843 Al\n0.250000 0.532984 0.065968 B\n0.750000 0.467017 0.934031 B\n0.250000 0.910467 0.820933 Mo\n0.750000 0.089533 0.179067 Mo\n",
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],
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"formula_full": "Al2 B2 Mo2",
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},
{
"id": "jvasp-114250",
"created_at": "2022-09-04T14:38:40.019267Z",
"updated_at": "2022-09-04T14:38:40.019289Z",
"structure_string": "Al2 B2\n1.0\n5.035570 0.186594 0.214865\n2.628930 -3.191665 -0.421217\n1.679491 2.236182 -2.468293\nAl B\n2 2\ndirect\n0.090701 -0.051768 0.066824 Al\n0.739610 0.716781 -0.006093 Al\n0.689327 0.246728 0.834973 B\n0.428730 0.184132 0.741300 B\n",
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"spacegroup": 1
},
{
"id": "jvasp-7838",
"created_at": "2022-09-04T14:37:04.081267Z",
"updated_at": "2022-09-04T14:37:04.081281Z",
"structure_string": "Al2 Au2 O4\n1.0\n1.463224 -2.534378 0.000000\n1.463224 2.534378 -0.000000\n0.000000 -0.000000 12.298774\nAl Au O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.666666 0.333332 0.250000 Au\n0.333332 0.666666 0.750000 Au\n0.333332 0.666666 0.577063 O\n0.666666 0.333332 0.077063 O\n0.333332 0.666666 0.922937 O\n0.666666 0.333332 0.422937 O\n",
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}
]
}