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{
"id": "jvasp-56460",
"created_at": "2022-09-04T14:37:42.616407Z",
"updated_at": "2022-09-04T14:37:42.616420Z",
"structure_string": "Pr1 Al2 Ga2\n1.0\n3.989834 -0.000208 -1.414918\n-0.501829 3.958157 -1.414929\n0.014262 0.016165 6.374642\nPr Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250029 0.749972 0.500000 Al\n0.749969 0.250029 0.499999 Al\n0.612111 0.612113 0.224241 Ga\n0.387887 0.387888 0.775759 Ga\n",
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{
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"created_at": "2022-09-04T14:37:09.404525Z",
"updated_at": "2022-09-04T14:37:09.404553Z",
"structure_string": "Al1 Ga1 Ru2\n1.0\n-8.847344 -0.000001 -5.108017\n-5.769445 0.278117 -0.223061\n-5.003369 2.444908 -1.549944\nAl Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 -0.000001 0.000000 Ga\n0.739932 -0.000002 0.000000 Ru\n0.260068 -0.000001 0.000000 Ru\n",
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"formula_full": "Al1 Ga1 Ru2",
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{
"id": "jvasp-104554",
"created_at": "2022-09-04T14:36:54.356747Z",
"updated_at": "2022-09-04T14:36:54.356760Z",
"structure_string": "Al1 Ga1 Ru2\n1.0\n3.690913 -0.000000 2.130950\n1.230304 3.479826 2.130950\n-0.000000 -0.000000 4.261900\nAl Ga Ru\n1 1 2\ndirect\n0.499999 0.500001 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.249999 0.250000 0.250000 Ru\n0.749998 0.750001 0.750001 Ru\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Al-Ga-Ru",
"density": 9.06566837845769,
"density_atomic": 0.07307442368956173,
"volume": 54.73871428658804,
"volume_molar": 8.241106061381405,
"formula_full": "Al1 Ga1 Ru2",
"formula_reduced": "AlGaRu2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-101747",
"created_at": "2022-09-04T14:36:48.902137Z",
"updated_at": "2022-09-04T14:36:48.902168Z",
"structure_string": "Al4 Ga1 Sb5\n1.0\n5.990037 0.002302 -9.973745\n-0.232269 4.314358 -10.802245\n0.001686 -0.002302 11.634265\nAl Ga Sb\n4 1 5\ndirect\n0.400255 0.400180 0.000075 Al\n0.799880 0.800194 0.999689 Al\n0.199494 0.199807 0.999688 Al\n0.599895 0.599820 0.000076 Al\n0.000337 0.000000 0.000337 Ga\n0.750853 0.500000 0.250854 Sb\n0.150253 0.900208 0.250046 Sb\n0.549544 0.299946 0.249599 Sb\n0.949653 0.700054 0.249599 Sb\n0.349838 0.099792 0.250046 Sb\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ga",
"Sb"
],
"chemical_system": "Al-Ga-Sb",
"density": 4.344544636467701,
"density_atomic": 0.03326783327513875,
"volume": 300.59066117398936,
"volume_molar": 18.101992727312307,
"formula_full": "Al4 Ga1 Sb5",
"formula_reduced": "Al4GaSb5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 1.6982914025000002,
"spacegroup": 44
},
{
"id": "jvasp-81548",
"created_at": "2022-09-04T14:37:16.089889Z",
"updated_at": "2022-09-04T14:37:16.089927Z",
"structure_string": "Sc2 Al1 Ga1\n1.0\n-9.916902 -0.000001 -5.725527\n-3.430867 -0.471974 -5.508616\n-4.226766 -2.723115 -4.130079\nSc Al Ga\n2 1 1\ndirect\n0.745824 0.000001 -0.000000 Sc\n0.254176 0.000000 -0.000000 Sc\n0.000000 0.000000 0.000000 Al\n0.500000 0.000001 -0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Ga-Sc",
"density": 3.5472479140529796,
"density_atomic": 0.04578810980731372,
"volume": 87.35892389602597,
"volume_molar": 13.1521934085999,
"formula_full": "Sc2 Al1 Ga1",
"formula_reduced": "Sc2AlGa",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.69867140625,
"spacegroup": 71
},
{
"id": "jvasp-111008",
"created_at": "2022-09-04T14:38:36.590349Z",
"updated_at": "2022-09-04T14:38:36.590382Z",
"structure_string": "Sm1 Al1 Ga1\n1.0\n4.296593 -0.000000 0.000000\n-2.148296 3.720959 0.000000\n0.000000 -0.000000 4.188975\nSm Al Ga\n1 1 1\ndirect\n0.333333 0.666667 -0.000000 Sm\n0.666666 0.333333 0.500001 Al\n0.000000 0.000000 0.500001 Ga\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Al",
"Ga"
],
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"density": 6.125938647040167,
"density_atomic": 0.04479549963915624,
"volume": 66.97101325280603,
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"formula_full": "Sm1 Al1 Ga1",
"formula_reduced": "SmAlGa",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-99885",
"created_at": "2022-09-04T14:36:51.272699Z",
"updated_at": "2022-09-04T14:36:51.272718Z",
"structure_string": "Sr1 Al2 Ga2\n1.0\n4.125413 0.013089 -4.826959\n-0.552202 4.088310 -4.826959\n-0.011403 -0.013089 6.349680\nSr Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Al\n0.250001 0.750000 0.500000 Al\n0.384150 0.384150 0.000000 Ga\n0.615850 0.615850 0.000000 Ga\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.04689571506425505,
"volume": 106.61954920932872,
"volume_molar": 12.841558662126484,
"formula_full": "Sr1 Al2 Ga2",
"formula_reduced": "Sr(AlGa)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-40787",
"created_at": "2022-09-04T14:37:48.881578Z",
"updated_at": "2022-09-04T14:37:48.881598Z",
"structure_string": "Sr1 Al1 Ga1\n1.0\n4.460731 -0.000001 2.575403\n1.486904 4.205621 2.575412\n-0.000003 0.000008 5.150811\nSr Al Ga\n1 1 1\ndirect\n0.250000 0.250000 0.249999 Sr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 Ga\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.031046279874443854,
"volume": 96.62993479838751,
"volume_molar": 19.397302299517058,
"formula_full": "Sr1 Al1 Ga1",
"formula_reduced": "SrAlGa",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-108075",
"created_at": "2022-09-04T14:38:28.486943Z",
"updated_at": "2022-09-04T14:38:28.486975Z",
"structure_string": "Sr2 Al1 Ga3\n1.0\n4.373821 -0.000000 0.000000\n-2.186910 3.787840 0.000000\n-0.000000 -0.000000 9.505570\nSr Al Ga\n2 1 3\ndirect\n0.000000 0.000000 0.752234 Sr\n0.000000 0.000000 0.247766 Sr\n0.333333 0.666667 0.500000 Al\n0.333333 0.666667 -0.000000 Ga\n0.666667 0.333333 0.500000 Ga\n0.666667 0.333333 -0.000000 Ga\n",
"nsites": 6,
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"elements": [
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"density": 4.337830729862883,
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"volume": 157.48195434922113,
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"formula_full": "Sr2 Al1 Ga3",
"formula_reduced": "Sr2AlGa3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-110999",
"created_at": "2022-09-04T14:38:49.583332Z",
"updated_at": "2022-09-04T14:38:49.583347Z",
"structure_string": "Sr1 Al1 Ga1\n1.0\n4.397941 0.000000 0.000000\n-2.198971 3.808729 0.000000\n0.000000 -0.000000 4.775631\nSr Al Ga\n1 1 1\ndirect\n0.666667 0.333333 -0.000000 Sr\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.500000 Ga\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.03750256915069429,
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},
{
"id": "jvasp-107510",
"created_at": "2022-09-04T14:36:54.920535Z",
"updated_at": "2022-09-04T14:36:54.920558Z",
"structure_string": "Tm2 Al2 Ga2\n1.0\n4.573409 0.043352 3.349393\n2.576209 3.779034 3.349393\n-0.045753 -0.024461 6.923995\nTm Al Ga\n2 2 2\ndirect\n0.561013 0.561011 0.184906 Tm\n0.438989 0.438987 0.815094 Tm\n0.161364 0.161363 0.401413 Al\n0.838638 0.838635 0.598586 Al\n0.839012 0.839010 0.202785 Ga\n0.160989 0.160989 0.797215 Ga\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.05015435740873684,
"volume": 119.6306823573181,
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"formula_full": "Tm2 Al2 Ga2",
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},
{
"id": "jvasp-102170",
"created_at": "2022-09-04T14:36:37.830131Z",
"updated_at": "2022-09-04T14:36:37.830141Z",
"structure_string": "U2 Al3 Ga1\n1.0\n4.687405 -0.107721 2.532100\n1.461426 4.455065 2.532100\n-0.152359 -0.107721 5.325419\nU Al Ga\n2 3 1\ndirect\n0.103958 0.103958 0.103958 U\n0.896042 0.896044 0.896042 U\n0.499999 0.000000 0.500000 Al\n0.000000 0.500001 0.500000 Al\n0.500000 0.500001 -0.000000 Al\n0.500000 0.500001 0.500000 Ga\n",
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"formula_full": "U2 Al3 Ga1",
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"spacegroup": 166
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]
}