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{
"id": "jvasp-67704",
"created_at": "2022-09-04T14:35:54.427086Z",
"updated_at": "2022-09-04T14:35:54.427114Z",
"structure_string": "Sc1 Be1 Ga4\n1.0\n0.000000 3.735406 3.735406\n3.735406 0.000000 3.735406\n3.735406 3.735406 0.000000\nSc Be Ga\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Be\n0.123710 0.625430 0.625430 Ga\n0.625430 0.625430 0.625430 Ga\n0.625430 0.123710 0.625430 Ga\n0.625430 0.625430 0.123710 Ga\n",
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{
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"structure_string": "Sb4 O4 F4\n1.0\n12.641592 0.000000 0.000000\n0.000000 3.568860 0.000000\n0.000000 -0.000000 3.985754\nSb O F\n4 4 4\ndirect\n0.150726 0.250000 0.202145 Sb\n0.349274 0.750000 0.702145 Sb\n0.650726 0.250000 0.297854 Sb\n0.849274 0.750000 0.797854 Sb\n0.251608 0.750000 0.291812 O\n0.248392 0.250000 0.791811 O\n0.751608 0.750000 0.208188 O\n0.748392 0.250000 0.708187 O\n0.085744 0.750000 0.881246 F\n0.414256 0.250000 0.381246 F\n0.585743 0.750000 0.618752 F\n0.914256 0.250000 0.118753 F\n",
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{
"id": "jvasp-64796",
"created_at": "2022-09-04T14:38:17.008561Z",
"updated_at": "2022-09-04T14:38:17.008586Z",
"structure_string": "Ba4 Sc1 Bi1\n1.0\n-0.000000 5.082739 5.082739\n5.082739 -0.000000 5.082739\n5.082739 5.082739 0.000000\nBa Sc Bi\n4 1 1\ndirect\n0.127334 0.624222 0.624222 Ba\n0.624222 0.624222 0.624222 Ba\n0.624222 0.127334 0.624222 Ba\n0.624222 0.624222 0.127334 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 6,
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"formula_full": "Ba4 Sc1 Bi1",
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"spacegroup": 216
},
{
"id": "jvasp-66194",
"created_at": "2022-09-04T14:36:21.423659Z",
"updated_at": "2022-09-04T14:36:21.423685Z",
"structure_string": "Ba4 Zn1 Ir1\n1.0\n0.000000 4.767110 4.767110\n4.767110 -0.000000 4.767110\n4.767110 4.767110 0.000000\nBa Zn Ir\n4 1 1\ndirect\n0.127936 0.624022 0.624022 Ba\n0.624022 0.624022 0.624022 Ba\n0.624022 0.127936 0.624022 Ba\n0.624022 0.624022 0.127936 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 6,
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"density": 6.184314918719409,
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"volume": 216.66836970282682,
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"formula_full": "Ba4 Zn1 Ir1",
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"spacegroup": 216
},
{
"id": "jvasp-53459",
"created_at": "2022-09-04T14:38:31.582161Z",
"updated_at": "2022-09-04T14:38:31.582190Z",
"structure_string": "Mn1 Cu2 Cl4\n1.0\n3.337100 -0.000000 1.926676\n2.182345 5.924935 3.926770\n0.159140 0.202449 7.431061\nMn Cu Cl\n1 2 4\ndirect\n0.499999 0.775266 0.724734 Mn\n0.313613 0.117933 0.068454 Cu\n0.686387 0.431545 0.382068 Cu\n0.038405 0.007602 -0.046008 Cl\n-0.000000 0.526916 0.973084 Cl\n-0.000000 0.024729 0.475271 Cl\n0.961595 0.546008 0.492399 Cl\n",
"nsites": 7,
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"elements": [
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"volume": 143.3093690301052,
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"formula_full": "Mn1 Cu2 Cl4",
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"spacegroup": 65
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{
"id": "jvasp-38498",
"created_at": "2022-09-04T14:38:18.550137Z",
"updated_at": "2022-09-04T14:38:18.550156Z",
"structure_string": "Li3 Mg1\n1.0\n3.119981 0.000000 0.000000\n0.000000 5.005418 0.000000\n0.000000 0.000000 5.154579\nLi Mg\n3 1\ndirect\n0.000000 0.000000 0.981296 Li\n0.500000 0.000000 0.481468 Li\n0.500000 0.500000 0.850816 Li\n0.000000 0.500000 0.353087 Mg\n",
"nsites": 4,
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"volume": 80.49807601252097,
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"formula_full": "Li3 Mg1",
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"spacegroup": 25
},
{
"id": "jvasp-40375",
"created_at": "2022-09-04T14:37:53.245200Z",
"updated_at": "2022-09-04T14:37:53.245221Z",
"structure_string": "Dy1 Cd1 Pd2\n1.0\n0.000000 3.379123 3.379123\n3.379123 -0.000000 3.379123\n3.379123 3.379123 0.000000\nDy Cd Pd\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
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"volume": 77.16884440378706,
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"spacegroup": 225
},
{
"id": "jvasp-30173",
"created_at": "2022-09-04T14:37:14.279860Z",
"updated_at": "2022-09-04T14:37:14.279884Z",
"structure_string": "Sb4 O4 F4\n1.0\n5.500918 0.000000 0.751333\n0.000000 6.438356 0.000000\n-0.191251 0.000000 5.289340\nSb O F\n4 4 4\ndirect\n0.266897 0.529827 0.702161 Sb\n0.266897 0.970174 0.202161 Sb\n0.733104 0.029826 0.797838 Sb\n0.733104 0.470174 0.297838 Sb\n0.419548 0.852757 0.862636 O\n0.419548 0.647244 0.362636 O\n0.580452 0.352756 0.637363 O\n0.580452 0.147244 0.137363 O\n0.100213 0.186160 0.965978 F\n0.100213 0.313840 0.465978 F\n0.899788 0.686160 0.534022 F\n0.899788 0.813840 0.034022 F\n",
"nsites": 12,
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"elements": [
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"density": 5.530789229704689,
"density_atomic": 0.06374264742187429,
"volume": 188.25700665645732,
"volume_molar": 9.447584942845358,
"formula_full": "Sb4 O4 F4",
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"formula_anonymous": "ABC",
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"spacegroup": 14
},
{
"id": "jvasp-114019",
"created_at": "2022-09-04T14:38:49.421812Z",
"updated_at": "2022-09-04T14:38:49.421836Z",
"structure_string": "Ba1 Br1 O1\n1.0\n4.802545 0.000000 0.000000\n-0.000000 4.802545 -0.000000\n0.000000 -0.000000 7.356556\nBa Br O\n1 1 1\ndirect\n0.000000 0.000000 0.408770 Ba\n0.000000 0.000000 -0.007356 Br\n0.000000 0.000000 0.704385 O\n",
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"volume": 169.67483326478916,
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-49209",
"created_at": "2022-09-04T14:37:10.248961Z",
"updated_at": "2022-09-04T14:37:10.248984Z",
"structure_string": "Na12 Mn2 Se8\n1.0\n4.670653 -8.089808 -0.000000\n4.670653 8.089808 -0.000000\n-0.000000 0.000000 7.198729\nNa Mn Se\n12 2 8\ndirect\n0.294132 0.147066 0.460217 Na\n0.939720 0.469860 0.129781 Na\n0.469860 0.939720 0.629781 Na\n0.530140 0.060280 0.129781 Na\n0.530140 0.469860 0.129781 Na\n0.060280 0.530140 0.629781 Na\n0.469860 0.530140 0.629781 Na\n0.852933 0.147066 0.460217 Na\n0.852933 0.705867 0.460217 Na\n0.147066 0.294132 0.960217 Na\n0.147066 0.852933 0.960217 Na\n0.705867 0.852933 0.960217 Na\n0.666667 0.333333 0.748216 Mn\n0.333333 0.666667 0.248216 Mn\n0.814651 0.185348 0.857427 Se\n0.666667 0.333333 0.397211 Se\n0.333333 0.666667 0.897211 Se\n0.370697 0.185349 0.857427 Se\n0.185348 0.814651 0.357427 Se\n0.185349 0.370697 0.357427 Se\n0.814651 0.629302 0.857427 Se\n0.629302 0.814651 0.357427 Se\n",
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"formula_full": "Na12 Mn2 Se8",
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{
"id": "jvasp-90589",
"created_at": "2022-09-04T14:36:20.756447Z",
"updated_at": "2022-09-04T14:36:20.756466Z",
"structure_string": "Li6 Mg2\n1.0\n6.076924 0.000000 0.000000\n-3.038462 5.262770 0.000000\n0.000000 0.000000 4.996739\nLi Mg\n6 2\ndirect\n0.331274 0.165637 0.250000 Li\n0.834363 0.165637 0.250000 Li\n0.834363 0.668726 0.250000 Li\n0.668726 0.834363 0.750000 Li\n0.165637 0.331274 0.750000 Li\n0.165637 0.834363 0.750000 Li\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
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"formula_full": "Li6 Mg2",
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"spacegroup": 194
},
{
"id": "jvasp-38523",
"created_at": "2022-09-04T14:37:59.813526Z",
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"structure_string": "Li3 Mg1\n1.0\n0.000000 3.419891 3.419891\n3.419891 -0.000000 3.419891\n3.419891 3.419891 0.000000\nLi Mg\n3 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.249999 0.249999 0.249999 Li\n0.500000 0.500000 0.500000 Li\n0.749999 0.749999 0.749999 Mg\n",
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