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{
"id": "jvasp-54913",
"created_at": "2022-09-04T14:38:29.166480Z",
"updated_at": "2022-09-04T14:38:29.166505Z",
"structure_string": "Al12 Mo4\n1.0\n3.536952 -0.000036 -0.775376\n-0.369881 8.254596 -1.687205\n-0.003518 0.008621 8.440310\nAl Mo\n12 4\ndirect\n0.126272 0.657058 0.252560 Al\n0.125401 0.147081 0.250831 Al\n0.624906 0.397645 0.249823 Al\n0.748729 0.695164 0.497442 Al\n0.503021 0.598187 0.006091 Al\n0.749595 0.205140 0.499162 Al\n0.371981 0.754042 0.743913 Al\n0.003588 0.858506 0.007182 Al\n0.497694 0.094220 0.995423 Al\n0.250093 0.954579 0.500179 Al\n0.377300 0.258007 0.754566 Al\n0.871414 0.493722 0.742825 Al\n0.010704 0.356331 0.021495 Mo\n0.632829 0.904942 0.265750 Mo\n0.242171 0.447281 0.484253 Mo\n0.864295 0.995894 0.728505 Mo\n",
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{
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"structure_string": "Al6 Ir2\n1.0\n2.152586 -3.728387 -0.000000\n2.152586 3.728387 0.000000\n-0.000000 0.000000 7.811655\nAl Ir\n6 2\ndirect\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.666668 0.333334 0.421235 Al\n0.333334 0.666668 0.921235 Al\n0.333334 0.666668 0.578764 Al\n0.666668 0.333334 0.078765 Al\n0.666668 0.333334 0.750000 Ir\n0.333334 0.666668 0.250000 Ir\n",
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"spacegroup": 194
},
{
"id": "jvasp-20659",
"created_at": "2022-09-04T14:38:12.431902Z",
"updated_at": "2022-09-04T14:38:12.431925Z",
"structure_string": "Al6 Ir2\n1.0\n2.152585 -3.728386 0.000000\n2.152585 3.728386 -0.000000\n-0.000000 0.000000 7.811652\nAl Ir\n6 2\ndirect\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.666666 0.333332 0.421235 Al\n0.333332 0.666666 0.921235 Al\n0.333332 0.666666 0.578764 Al\n0.666666 0.333332 0.078765 Al\n0.666666 0.333332 0.750000 Ir\n0.333332 0.666666 0.250000 Ir\n",
"nsites": 8,
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"elements": [
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"Ir"
],
"chemical_system": "Al-Ir",
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"density_atomic": 0.06380223985556793,
"volume": 125.38744749573007,
"volume_molar": 9.43876072945495,
"formula_full": "Al6 Ir2",
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"spacegroup": 194
},
{
"id": "jvasp-35106",
"created_at": "2022-09-04T14:37:41.617764Z",
"updated_at": "2022-09-04T14:37:41.617791Z",
"structure_string": "Al3 Ga1 N4\n1.0\n4.437897 -0.000000 -0.000000\n-0.000000 4.437897 -0.000000\n0.000000 0.000000 4.437897\nAl Ga N\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.743950 0.743950 0.256051 N\n0.743950 0.256051 0.743950 N\n0.256051 0.743950 0.743950 N\n0.256051 0.256051 0.256051 N\n",
"nsites": 8,
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"elements": [
"Al",
"Ga",
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],
"chemical_system": "Al-Ga-N",
"density": 3.9268669420010602,
"density_atomic": 0.09152891871670364,
"volume": 87.40406979745117,
"volume_molar": 6.579495141463946,
"formula_full": "Al3 Ga1 N4",
"formula_reduced": "Al3GaN4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 3.504990465625,
"spacegroup": 215
},
{
"id": "jvasp-104764",
"created_at": "2022-09-04T14:36:58.992738Z",
"updated_at": "2022-09-04T14:36:58.992758Z",
"structure_string": "Al3 Ga1 N4\n1.0\n3.142457 -0.000000 0.000000\n0.000000 5.076982 0.003533\n-0.000000 0.000569 5.441084\nAl Ga N\n3 1 4\ndirect\n0.500000 0.499894 0.832617 Al\n0.500000 0.000500 0.164917 Al\n-0.000000 0.000793 0.668581 Al\n-0.000000 0.499163 0.333865 Ga\n-0.000000 0.109690 0.333747 N\n0.500000 0.123138 0.832829 N\n0.500000 0.626359 0.158220 N\n-0.000000 0.624064 0.675219 N\n",
"nsites": 8,
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"elements": [
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"Ga",
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],
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"density": 3.9538252870872337,
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"volume": 86.80812311178678,
"volume_molar": 6.534634206132366,
"formula_full": "Al3 Ga1 N4",
"formula_reduced": "Al3GaN4",
"formula_anonymous": "AB3C4",
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"spacegroup": 6
},
{
"id": "jvasp-37829",
"created_at": "2022-09-04T14:37:59.148295Z",
"updated_at": "2022-09-04T14:37:59.148319Z",
"structure_string": "Al3 Ga1\n1.0\n4.102171 0.000000 0.000000\n0.000000 4.102171 0.000000\n0.000000 0.000000 4.102171\nAl Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n",
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"elements": [
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"density": 3.624329993991319,
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"volume": 69.03054151309675,
"volume_molar": 10.392790943272301,
"formula_full": "Al3 Ga1",
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},
{
"id": "jvasp-111687",
"created_at": "2022-09-04T14:38:40.986543Z",
"updated_at": "2022-09-04T14:38:40.986576Z",
"structure_string": "Al12 Fe8 Si4\n1.0\n6.598257 -0.000000 3.809505\n2.199419 6.220896 3.809505\n-0.000000 -0.000000 7.619010\nAl Fe Si\n12 8 4\ndirect\n0.799313 0.799313 0.200688 Al\n0.049313 0.450688 0.450687 Al\n0.049313 0.450688 0.049313 Al\n0.450687 0.049313 0.450687 Al\n0.049313 0.049313 0.450687 Al\n0.450687 0.450688 0.049313 Al\n0.450687 0.049313 0.049313 Al\n0.200687 0.799313 0.799313 Al\n0.200687 0.799313 0.200688 Al\n0.799313 0.200687 0.799313 Al\n0.200687 0.200687 0.799313 Al\n0.799313 0.200687 0.200688 Al\n0.840715 0.840715 0.840715 Fe\n0.840715 0.840715 0.477858 Fe\n0.840715 0.477858 0.840715 Fe\n0.477857 0.840715 0.840715 Fe\n0.409286 0.409286 0.409286 Fe\n0.409286 0.772143 0.409286 Fe\n0.772143 0.409286 0.409286 Fe\n0.409286 0.409286 0.772143 Fe\n0.625000 0.625000 0.125000 Si\n0.125000 0.625000 0.625000 Si\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.625000 Si\n",
"nsites": 24,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 4.687813144270441,
"density_atomic": 0.07674154352123813,
"volume": 312.7380412065601,
"volume_molar": 7.847302104802438,
"formula_full": "Al12 Fe8 Si4",
"formula_reduced": "Al3Fe2Si",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.720018,
"spacegroup": 227
},
{
"id": "jvasp-37941",
"created_at": "2022-09-04T14:38:09.963687Z",
"updated_at": "2022-09-04T14:38:09.963729Z",
"structure_string": "Al6 Fe2\n1.0\n2.688405 -4.656455 0.000000\n2.688405 4.656455 -0.000000\n-0.000000 0.000000 4.384799\nAl Fe\n6 2\ndirect\n0.343395 0.171697 0.249980 Al\n0.828305 0.171697 0.249980 Al\n0.828305 0.656607 0.249980 Al\n0.656607 0.828305 0.750020 Al\n0.171697 0.828305 0.750020 Al\n0.171697 0.343395 0.750020 Al\n0.666668 0.333334 0.749892 Fe\n0.333334 0.666668 0.250108 Fe\n",
"nsites": 8,
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"Fe"
],
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"density": 4.1381138254960685,
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"volume": 109.78165923885625,
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"formula_full": "Al6 Fe2",
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"spacegroup": 194
},
{
"id": "jvasp-16362",
"created_at": "2022-09-04T14:38:00.653529Z",
"updated_at": "2022-09-04T14:38:00.653545Z",
"structure_string": "Al3 Cu2\n1.0\n2.073470 -3.591355 0.000000\n2.073470 3.591355 -0.000000\n0.000000 -0.000000 5.074783\nAl Cu\n3 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.650565 Al\n0.666667 0.333333 0.349434 Al\n0.333333 0.666667 0.164831 Cu\n0.666667 0.333333 0.835169 Cu\n",
"nsites": 5,
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},
{
"id": "jvasp-38020",
"created_at": "2022-09-04T14:38:07.461132Z",
"updated_at": "2022-09-04T14:38:07.461155Z",
"structure_string": "Al3 Cu1\n1.0\n2.815937 -0.000000 0.000000\n-0.000000 2.815937 0.000000\n-0.000000 -0.000000 7.696921\nAl Cu\n3 1\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.777363 Al\n0.500000 0.500000 0.222637 Al\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"density_atomic": 0.06553859000714339,
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},
{
"id": "jvasp-106483",
"created_at": "2022-09-04T14:36:56.484119Z",
"updated_at": "2022-09-04T14:36:56.484134Z",
"structure_string": "Al3 Cu1\n1.0\n3.928758 0.000000 0.000000\n0.000000 3.928758 0.000000\n-0.000000 -0.000000 3.928758\nAl Cu\n3 1\ndirect\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Cu\n",
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},
{
"id": "jvasp-47712",
"created_at": "2022-09-04T14:37:29.298432Z",
"updated_at": "2022-09-04T14:37:29.298456Z",
"structure_string": "Al6 Cr2 O12\n1.0\n0.000000 5.222227 -0.002195\n4.858534 0.000000 0.000000\n0.000000 -0.707719 -7.108771\nAl Cr O\n6 2 12\ndirect\n0.294587 0.998216 0.853031 Al\n0.800038 0.497931 0.850134 Al\n0.205058 0.497655 0.646483 Al\n0.294587 0.001783 0.353031 Al\n0.800039 0.502068 0.350134 Al\n0.205058 0.502344 0.146483 Al\n0.699951 0.998015 0.649800 Cr\n0.699951 0.001984 0.149800 Cr\n0.153502 0.343726 0.402970 O\n0.851929 0.361284 0.095693 O\n0.646556 0.163686 0.398291 O\n0.499596 0.690316 0.253601 O\n0.009515 0.199046 0.755120 O\n0.851929 0.638715 0.595693 O\n0.339270 0.846116 0.594878 O\n0.153502 0.656273 0.902970 O\n0.009515 0.800953 0.255120 O\n0.646556 0.836313 0.898291 O\n0.499596 0.309683 0.753601 O\n0.339270 0.153883 0.094878 O\n",
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"spacegroup": 7
}
]
}