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{
"id": "jvasp-16837",
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"structure_string": "Y2 Si4\n1.0\n3.793584 0.000000 -1.093554\n-0.315232 3.780463 -1.093554\n0.261035 0.283707 8.032364\nY Si\n2 4\ndirect\n0.875000 0.625000 0.250001 Y\n0.125001 0.375000 0.750000 Y\n0.706061 0.956060 0.912122 Si\n0.456060 0.206060 0.412121 Si\n0.543941 0.793940 0.587880 Si\n0.293940 0.043940 0.087879 Si\n",
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{
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"structure_string": "Dy2 Si4\n1.0\n3.783225 0.000000 -1.091075\n-0.314664 3.770116 -1.091075\n0.263672 0.286596 8.018832\nDy Si\n2 4\ndirect\n0.874999 0.625001 0.250001 Dy\n0.125000 0.375001 0.750000 Dy\n0.706047 0.956049 0.912095 Si\n0.456047 0.206048 0.412094 Si\n0.543953 0.793954 0.587907 Si\n0.293953 0.043953 0.087906 Si\n",
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{
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"structure_string": "Se2\n1.0\n3.877363 -0.000000 2.238597\n1.292454 3.655613 2.238597\n-0.000000 -0.000000 4.477193\nSe\n2\ndirect\n0.874999 0.874999 0.875002 Se\n0.125000 0.125000 0.125000 Se\n",
"nsites": 2,
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"elements": [
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{
"id": "jvasp-1684",
"created_at": "2022-09-04T14:36:56.370729Z",
"updated_at": "2022-09-04T14:36:56.370741Z",
"structure_string": "Nb1 Fe1 Sb1\n1.0\n3.656973 -0.000000 2.111355\n1.218991 3.447828 2.111355\n0.000000 0.000000 4.222710\nNb Fe Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250001 Fe\n0.499999 0.500000 0.500001 Sb\n",
"nsites": 3,
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"Sb"
],
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"density": 8.436766596891914,
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"volume": 53.24252002127926,
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"formula_full": "Nb1 Fe1 Sb1",
"formula_reduced": "NbFeSb",
"formula_anonymous": "ABC",
"energy_above_hull": 3.003557,
"spacegroup": 216
},
{
"id": "jvasp-16840",
"created_at": "2022-09-04T14:38:33.040111Z",
"updated_at": "2022-09-04T14:38:33.040136Z",
"structure_string": "Hf4 Al2\n1.0\n4.541488 0.000000 2.551977\n2.270744 4.830981 1.275988\n-0.095859 0.000000 5.487587\nHf Al\n4 2\ndirect\n0.650662 0.198677 0.500001 Hf\n0.849338 0.500000 0.801324 Hf\n0.349338 0.801323 0.500001 Hf\n0.150661 0.500000 0.198677 Hf\n0.750000 -0.000000 0.000000 Al\n0.250000 -0.000000 0.000000 Al\n",
"nsites": 6,
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"elements": [
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"volume": 121.57859576123991,
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"formula_full": "Hf4 Al2",
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},
{
"id": "jvasp-16841",
"created_at": "2022-09-04T14:38:19.365640Z",
"updated_at": "2022-09-04T14:38:19.365659Z",
"structure_string": "Zr4 Al2\n1.0\n4.688845 0.000000 2.661022\n2.344422 4.843430 1.330510\n-0.046176 0.000000 5.542856\nZr Al\n4 2\ndirect\n0.651085 0.197827 0.500001 Zr\n0.848912 0.500000 0.802174 Zr\n0.348913 0.802173 0.500001 Zr\n0.151086 0.500000 0.197827 Zr\n0.749999 -0.000000 0.000000 Al\n0.250000 -0.000000 0.000000 Al\n",
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"volume": 126.4739108522659,
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{
"id": "jvasp-16842",
"created_at": "2022-09-04T14:38:19.864644Z",
"updated_at": "2022-09-04T14:38:19.864670Z",
"structure_string": "Th2 Ir2\n1.0\n3.713487 -0.000000 -1.299220\n0.000000 4.257009 0.000000\n0.025960 0.000000 6.030836\nTh Ir\n2 2\ndirect\n0.136999 0.750000 0.273999 Th\n0.863001 0.250000 0.726002 Th\n0.401565 0.750000 0.803129 Ir\n0.598436 0.250000 0.196872 Ir\n",
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"density": 14.756676921244399,
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{
"id": "jvasp-16843",
"created_at": "2022-09-04T14:38:28.550334Z",
"updated_at": "2022-09-04T14:38:28.550359Z",
"structure_string": "Th2 Ru2\n1.0\n3.701722 -0.000000 -1.271504\n-0.000000 4.036323 0.000000\n0.026499 -0.000000 6.101299\nTh Ru\n2 2\ndirect\n0.138057 0.749999 0.276113 Th\n0.861943 0.250000 0.723887 Th\n0.407380 0.749999 0.814761 Ru\n0.592620 0.250000 0.185240 Ru\n",
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"volume": 91.2976154521073,
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{
"id": "jvasp-16844",
"created_at": "2022-09-04T14:38:29.552507Z",
"updated_at": "2022-09-04T14:38:29.552522Z",
"structure_string": "Tl1 Fe1 S2\n1.0\n3.543072 0.000000 -0.959404\n-0.259791 3.533535 -0.959404\n-0.074995 -0.080711 6.745014\nTl Fe S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.749999 0.250000 0.500000 Fe\n0.663082 0.663082 0.326167 S\n0.336916 0.336917 0.673833 S\n",
"nsites": 4,
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"density": 6.419971335225941,
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"volume": 83.89595538700442,
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"formula_full": "Tl1 Fe1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-16845",
"created_at": "2022-09-04T14:38:29.955881Z",
"updated_at": "2022-09-04T14:38:29.955909Z",
"structure_string": "Al1 Cu3\n1.0\n3.592666 -0.000000 2.074226\n1.197555 3.387198 2.074226\n-0.000000 -0.000000 4.148453\nAl Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500001 0.500000 0.500000 Cu\n0.250001 0.250000 0.250000 Cu\n0.750002 0.750000 0.750000 Cu\n",
"nsites": 4,
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"Cu"
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"volume": 50.48281946997617,
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"spacegroup": 225
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{
"id": "jvasp-16846",
"created_at": "2022-09-04T14:38:30.025890Z",
"updated_at": "2022-09-04T14:38:30.025910Z",
"structure_string": "V1 Os1\n1.0\n3.026607 0.000000 -0.000000\n0.000000 3.026607 0.000000\n-0.000000 0.000000 3.026607\nV Os\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Os\n",
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"volume": 27.72477922799966,
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{
"id": "jvasp-16849",
"created_at": "2022-09-04T14:38:30.743157Z",
"updated_at": "2022-09-04T14:38:30.743172Z",
"structure_string": "Sr1 Cd2 Ga2\n1.0\n4.284813 0.000000 -1.575398\n-0.579228 4.245482 -1.575398\n-0.018900 -0.021652 6.563272\nSr Cd Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.749999 0.250000 0.499999 Cd\n0.249999 0.750000 0.499999 Cd\n0.609122 0.609123 0.218245 Ga\n0.390877 0.390877 0.781754 Ga\n",
"nsites": 5,
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"density": 6.300358536524066,
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"volume": 119.10078980072255,
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}