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{
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{
"id": "jvasp-20753",
"created_at": "2022-09-04T14:37:38.837910Z",
"updated_at": "2022-09-04T14:37:38.837927Z",
"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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{
"id": "jvasp-20487",
"created_at": "2022-09-04T14:37:33.322664Z",
"updated_at": "2022-09-04T14:37:33.322690Z",
"structure_string": "Al1 Ir1\n1.0\n3.021741 -0.000000 0.000000\n0.000000 3.021741 -0.000000\n-0.000000 -0.000000 3.021741\nAl Ir\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ir\n",
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{
"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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"volume": 125.38744749573007,
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"formula_full": "Al6 Ir2",
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"spacegroup": 194
},
{
"id": "jvasp-12082",
"created_at": "2022-09-04T14:36:19.363316Z",
"updated_at": "2022-09-04T14:36:19.363337Z",
"structure_string": "Al1 Pd5 I2\n1.0\n3.991167 0.000000 -0.809650\n-0.164246 3.987787 -0.809650\n0.043174 0.044989 10.454869\nAl Pd I\n1 5 2\ndirect\n0.500000 0.500000 0.000000 Al\n0.088113 0.588114 0.176227 Pd\n0.588113 0.088113 0.176227 Pd\n0.411885 0.911888 0.823773 Pd\n0.911886 0.411887 0.823774 Pd\n0.000000 0.000000 0.000000 Pd\n0.183070 0.183070 0.366140 I\n0.816929 0.816931 0.633860 I\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Pd",
"I"
],
"chemical_system": "Al-I-Pd",
"density": 8.09790129503097,
"density_atomic": 0.04799337943788338,
"volume": 166.68965790071522,
"volume_molar": 12.547857288929414,
"formula_full": "Al1 Pd5 I2",
"formula_reduced": "AlPd5I2",
"formula_anonymous": "AB2C5",
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"spacegroup": 139
},
{
"id": "jvasp-18438",
"created_at": "2022-09-04T14:35:47.379824Z",
"updated_at": "2022-09-04T14:35:47.379850Z",
"structure_string": "Al1 Pd5 I2\n1.0\n3.991150 0.000000 -0.809647\n-0.164246 3.987769 -0.809647\n0.043146 0.044960 10.454688\nAl Pd I\n1 5 2\ndirect\n0.500000 0.500000 -0.000000 Al\n0.088116 0.588117 0.176233 Pd\n0.588117 0.088117 0.176233 Pd\n0.411883 0.911884 0.823766 Pd\n0.911884 0.411883 0.823767 Pd\n0.000000 0.000000 0.000000 Pd\n0.183067 0.183067 0.366133 I\n0.816933 0.816934 0.633866 I\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"density_atomic": 0.04799468401236652,
"volume": 166.68512700153804,
"volume_molar": 12.547516217521736,
"formula_full": "Al1 Pd5 I2",
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"spacegroup": 139
},
{
"id": "jvasp-26756",
"created_at": "2022-09-04T14:37:26.860626Z",
"updated_at": "2022-09-04T14:37:26.860652Z",
"structure_string": "Al2 I6 O18\n1.0\n4.510520 -7.812450 -0.000000\n4.510520 7.812450 0.000000\n0.000000 0.000000 5.190207\nAl I O\n2 6 18\ndirect\n0.333333 0.666667 0.085612 Al\n0.666667 0.333333 0.585612 Al\n0.335340 0.312341 0.217169 I\n0.664660 0.687659 0.717170 I\n0.022997 0.335340 0.717170 I\n0.977003 0.664660 0.217169 I\n0.312341 0.977003 0.717170 I\n0.687659 0.022997 0.217169 I\n0.046476 0.216033 0.979205 O\n0.714580 0.519285 0.811021 O\n0.953524 0.783968 0.479204 O\n0.422348 0.869989 0.877038 O\n0.552359 0.422348 0.377037 O\n0.830442 0.046476 0.479204 O\n0.447641 0.577652 0.877038 O\n0.169558 0.953524 0.979205 O\n0.480715 0.195295 0.811021 O\n0.577652 0.130011 0.377037 O\n0.804705 0.285420 0.811021 O\n0.869989 0.447641 0.377037 O\n0.195295 0.714580 0.311020 O\n0.285420 0.480715 0.311020 O\n0.519285 0.804705 0.311020 O\n0.130011 0.552359 0.877038 O\n0.216033 0.169558 0.479204 O\n0.783967 0.830442 0.979205 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 5.0089340232866855,
"density_atomic": 0.0710795728912829,
"volume": 365.7872289098772,
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"formula_full": "Al2 I6 O18",
"formula_reduced": "Al(IO3)3",
"formula_anonymous": "AB3C9",
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"spacegroup": 173
},
{
"id": "jvasp-104929",
"created_at": "2022-09-04T14:36:53.807843Z",
"updated_at": "2022-09-04T14:36:53.807873Z",
"structure_string": "Sr2 Al1 In3\n1.0\n4.986400 0.000000 0.000000\n-2.493200 4.318349 0.000000\n-0.000000 -0.000000 8.015232\nSr Al In\n2 1 3\ndirect\n0.000000 0.000000 0.746085 Sr\n0.000000 0.000000 0.251418 Sr\n0.333333 0.666667 0.547037 Al\n0.666667 0.333333 0.464128 In\n0.666667 0.333333 0.045092 In\n0.333333 0.666667 0.946240 In\n",
"nsites": 6,
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"elements": [
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],
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"formula_full": "Sr2 Al1 In3",
"formula_reduced": "Sr2AlIn3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 156
},
{
"id": "jvasp-108736",
"created_at": "2022-09-04T14:38:20.736685Z",
"updated_at": "2022-09-04T14:38:20.736709Z",
"structure_string": "Sr2 Al2 In2\n1.0\n4.850394 0.016960 3.937540\n2.330182 4.254041 3.937540\n0.007104 0.004225 8.008954\nSr Al In\n2 2 2\ndirect\n0.452961 0.452962 0.298863 Sr\n0.547037 0.547039 0.701137 Sr\n0.152849 0.152852 0.903832 Al\n0.847148 0.847149 0.096169 Al\n0.830225 0.830228 0.736420 In\n0.169772 0.169773 0.263580 In\n",
"nsites": 6,
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"elements": [
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"density": 4.623919700845408,
"density_atomic": 0.03641262921324402,
"volume": 164.77799405426282,
"volume_molar": 16.538604572420226,
"formula_full": "Sr2 Al2 In2",
"formula_reduced": "SrAlIn",
"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-109795",
"created_at": "2022-09-04T14:38:16.058346Z",
"updated_at": "2022-09-04T14:38:16.058372Z",
"structure_string": "Al1 In1 Sb2\n1.0\n4.352081 0.007810 6.551900\n1.983555 3.873780 6.551900\n0.012748 0.007810 7.865612\nAl In Sb\n1 1 2\ndirect\n0.999611 0.999609 0.999608 Al\n0.500729 0.500728 0.500727 In\n0.120415 0.120414 0.120414 Sb\n0.629249 0.629248 0.629247 Sb\n",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-103127",
"created_at": "2022-09-04T14:36:37.484342Z",
"updated_at": "2022-09-04T14:36:37.484368Z",
"structure_string": "Al1 In1 Sb2\n1.0\n4.529713 0.000000 0.000000\n0.000000 4.529713 0.000000\n0.000000 0.000000 6.420070\nAl In Sb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.233044 Sb\n0.500000 0.000000 0.766956 Sb\n",
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},
{
"id": "jvasp-103625",
"created_at": "2022-09-04T14:37:12.960639Z",
"updated_at": "2022-09-04T14:37:12.960668Z",
"structure_string": "Pm2 Al1 In1\n1.0\n4.617370 -0.000000 2.665840\n1.539123 4.353298 2.665840\n-0.000000 -0.000000 5.331679\nPm Al In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.749999 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"formula_full": "Pm2 Al1 In1",
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},
{
"id": "jvasp-50935",
"created_at": "2022-09-04T14:35:43.651587Z",
"updated_at": "2022-09-04T14:35:43.651612Z",
"structure_string": "Al2 In2 O6\n1.0\n3.275877 0.000023 -0.000006\n1.637958 2.837094 0.000031\n-0.000022 0.000140 12.022365\nAl In O\n2 2 6\ndirect\n0.333390 0.333275 0.250000 Al\n0.666714 0.666623 0.750000 Al\n-0.000000 -0.000000 -0.000001 In\n-0.000010 0.000010 0.500004 In\n0.000058 -0.000058 0.249999 O\n0.000037 -0.000035 0.749998 O\n0.333318 0.333340 0.407927 O\n0.333330 0.333329 0.092074 O\n0.666682 0.666660 0.592077 O\n0.666691 0.666649 0.907923 O\n",
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]
}