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"id": "jvasp-21448",
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"structure_string": "Rb6 As2 Se32\n1.0\n10.254503 0.000000 5.920440\n3.418168 9.668038 5.920440\n0.000000 0.000000 11.840880\nRb As Se\n6 2 32\ndirect\n-0.000000 -0.000000 0.500000 Rb\n0.000000 0.500000 -0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.625000 0.625000 0.625000 Rb\n0.375000 0.375000 0.375000 Rb\n0.500000 -0.000000 0.000000 Rb\n0.125000 0.125000 0.125000 As\n0.875000 0.875000 0.875000 As\n0.468331 0.053611 0.303582 Se\n0.053611 0.468331 0.674476 Se\n0.674476 0.468331 0.303582 Se\n0.674476 0.053611 0.468331 Se\n0.468331 0.303582 0.674476 Se\n0.303582 0.468331 0.053611 Se\n0.468331 0.674476 0.053611 Se\n0.303582 0.053611 0.674476 Se\n0.053611 0.674476 0.303582 Se\n0.674476 0.303582 0.053611 Se\n0.696418 0.325524 0.531669 Se\n0.531669 0.946389 0.696418 Se\n0.946389 0.531669 0.325524 Se\n0.325524 0.531669 0.696418 Se\n0.303582 0.674476 0.468331 Se\n0.325524 0.946389 0.531669 Se\n0.531669 0.696418 0.325524 Se\n0.696418 0.531669 0.946389 Se\n0.053611 0.303582 0.468331 Se\n0.696418 0.946389 0.325524 Se\n0.946389 0.325524 0.696418 Se\n0.325524 0.696418 0.946389 Se\n0.793281 0.793281 0.793281 Se\n0.120157 0.793281 0.793281 Se\n0.793281 0.793281 0.120156 Se\n0.793281 0.120156 0.793281 Se\n0.206719 0.206719 0.206719 Se\n0.879844 0.206719 0.206719 Se\n0.206719 0.206719 0.879845 Se\n0.206719 0.879845 0.206719 Se\n0.946389 0.696418 0.531669 Se\n0.531669 0.325524 0.946389 Se\n",
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{
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"structure_string": "Sm1 Sb12 Os4\n1.0\n7.709536 0.000000 -2.725732\n-3.854767 6.676654 -2.725732\n0.000000 0.000000 8.177197\nSm Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.844028 0.182002 0.337974 Sb\n0.155972 0.817998 0.662027 Sb\n0.844027 0.506053 0.662027 Sb\n0.662027 0.155973 0.817999 Sb\n0.337974 0.155973 0.493947 Sb\n0.155973 0.493946 0.337974 Sb\n0.506054 0.662026 0.844028 Sb\n0.493946 0.337973 0.155973 Sb\n0.182002 0.337973 0.844028 Sb\n0.662026 0.844027 0.506054 Sb\n0.337973 0.844027 0.182002 Sb\n0.817998 0.662026 0.155973 Sb\n-0.000000 0.500000 -0.000000 Os\n0.500000 0.500000 0.500000 Os\n-0.000000 -0.000000 0.500000 Os\n0.500000 -0.000000 0.000000 Os\n",
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{
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"structure_string": "Ca1 Cu3 Sn4 O12\n1.0\n6.328278 -0.000000 -2.237384\n-3.164139 5.480450 -2.237384\n0.000000 0.000000 6.712152\nCa Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 -0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000001 Cu\n0.500000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n-0.000000 -0.000000 0.500000 Sn\n0.306897 0.137431 0.830533 O\n0.862570 0.169467 0.693104 O\n0.830533 0.306897 0.137431 O\n0.523636 0.830533 0.693104 O\n0.693103 0.862569 0.169468 O\n0.137430 0.830533 0.306897 O\n0.476364 0.169467 0.306897 O\n0.306897 0.476364 0.169468 O\n0.830533 0.693103 0.523637 O\n0.169467 0.693103 0.862570 O\n0.169467 0.306897 0.476364 O\n0.693103 0.523636 0.830533 O\n",
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{
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"updated_at": "2022-09-04T14:35:46.486857Z",
"structure_string": "Ti4 Cd1 Cu3 O12\n1.0\n6.080239 0.000000 -2.149688\n-3.040120 5.265640 -2.149688\n-0.000000 -0.000000 6.449066\nTi Cd Cu O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.000000 0.000000 Cd\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.872957 0.177877 0.695080 O\n0.177877 0.304920 0.482798 O\n0.304920 0.482798 0.177877 O\n0.695080 0.517202 0.822123 O\n0.822123 0.304920 0.127043 O\n0.177877 0.695080 0.872957 O\n0.822123 0.695080 0.517202 O\n0.304920 0.127043 0.822123 O\n0.127043 0.822123 0.304920 O\n0.482798 0.177877 0.304920 O\n0.695080 0.872957 0.177877 O\n0.517202 0.822123 0.695080 O\n",
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"structure_string": "Ba1 Ge12 Pt4\n1.0\n7.197670 0.000000 -2.544760\n-3.598836 6.233365 -2.544760\n-0.000000 -0.000000 7.634282\nBa Ge Pt\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.848363 0.492010 0.643647 Ge\n0.492009 0.643648 0.848363 Ge\n0.204716 0.356353 0.848363 Ge\n0.356353 0.848364 0.204716 Ge\n0.356353 0.151637 0.507991 Ge\n0.848363 0.204716 0.356353 Ge\n0.507991 0.356353 0.151637 Ge\n0.643647 0.151637 0.795284 Ge\n0.151637 0.507991 0.356353 Ge\n0.795284 0.643648 0.151637 Ge\n0.643647 0.848364 0.492009 Ge\n0.151637 0.795285 0.643647 Ge\n-0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 -0.000000 0.000000 Pt\n",
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"density_atomic": 0.05253065564282567,
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"volume_molar": 11.46405025086046,
"formula_full": "Ce1 As12 Os4",
"formula_reduced": "Ce(As3Os)4",
"formula_anonymous": "AB4C12",
"energy_above_hull": 3.950588029411765,
"spacegroup": 204
},
{
"id": "jvasp-86807",
"created_at": "2022-09-04T14:36:05.867801Z",
"updated_at": "2022-09-04T14:36:05.867830Z",
"structure_string": "Sm1 Sb12 Os4\n1.0\n7.709559 -0.000000 -2.725741\n-3.854780 6.676674 -2.725741\n-0.000000 -0.000000 8.177222\nSm Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.844035 0.181999 0.337963 Sb\n0.155965 0.818000 0.662037 Sb\n0.844035 0.506072 0.662037 Sb\n0.662037 0.155965 0.818001 Sb\n0.337963 0.155965 0.493928 Sb\n0.155965 0.493927 0.337963 Sb\n0.506072 0.662037 0.844035 Sb\n0.493928 0.337963 0.155965 Sb\n0.181999 0.337963 0.844035 Sb\n0.662037 0.844035 0.506072 Sb\n0.337963 0.844035 0.181999 Sb\n0.818001 0.662037 0.155965 Sb\n-0.000000 0.500000 -0.000000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Os-Sb-Sm",
"density": 9.359260093663238,
"density_atomic": 0.040388100198974285,
"volume": 420.91605983565773,
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"formula_full": "Sm1 Sb12 Os4",
"formula_reduced": "Sm(Sb3Os)4",
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{
"id": "jvasp-85634",
"created_at": "2022-09-04T14:36:10.572448Z",
"updated_at": "2022-09-04T14:36:10.572483Z",
"structure_string": "Eu1 Sb12 Os4\n1.0\n7.708781 -0.000026 -2.725475\n-3.854366 6.675803 -2.725385\n-0.000093 -0.000054 8.176162\nEu Sb Os\n1 12 4\ndirect\n-0.000000 0.000001 -0.000000 Eu\n0.662219 0.844137 0.506347 Sb\n0.155862 0.493630 0.337775 Sb\n0.662212 0.155853 0.818063 Sb\n0.844144 0.181930 0.337776 Sb\n0.337787 0.844147 0.181936 Sb\n0.506361 0.662215 0.844152 Sb\n0.337780 0.155863 0.493652 Sb\n0.155855 0.818070 0.662223 Sb\n0.818086 0.662216 0.155864 Sb\n0.181913 0.337783 0.844135 Sb\n0.493639 0.337784 0.155847 Sb\n0.844137 0.506369 0.662224 Sb\n-0.000000 0.500000 -0.000001 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 -0.000000 0.000000 Os\n",
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"elements": [
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],
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}