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"structure_string": "Yb4 Sb4 O16\n1.0\n5.252073 -0.000000 0.000000\n0.000000 7.470918 1.055930\n-0.000000 -0.031949 7.785323\nYb Sb O\n4 4 16\ndirect\n0.721764 0.608080 0.642444 Yb\n0.278235 0.391920 0.357555 Yb\n0.778235 0.108080 0.642444 Yb\n0.221765 0.891920 0.357555 Yb\n0.775427 0.193647 0.156606 Sb\n0.224572 0.806353 0.843394 Sb\n0.275428 0.306353 0.843394 Sb\n0.724572 0.693647 0.156606 Sb\n0.504081 0.122260 0.330503 O\n0.495918 0.877740 0.669496 O\n0.527774 0.668973 0.379870 O\n0.472226 0.331027 0.620129 O\n0.027774 0.831027 0.620129 O\n0.972225 0.168973 0.379870 O\n0.394144 0.810498 0.071675 O\n0.615816 0.438125 0.160086 O\n0.884183 0.938126 0.160086 O\n0.115817 0.061875 0.839914 O\n0.004082 0.377740 0.669496 O\n0.384183 0.561875 0.839914 O\n0.105855 0.310498 0.071675 O\n0.894144 0.689503 0.928324 O\n0.605855 0.189502 0.928324 O\n-0.004082 0.622260 0.330503 O\n",
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{
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"structure_string": "Nd4 Sn4 O14\n1.0\n6.547991 0.000000 3.780484\n2.182663 6.173505 3.780484\n0.000000 0.000000 7.560968\nNd Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Nd\n-0.000000 0.500000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 0.500000 -0.000001 Nd\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.084150 0.665850 0.084150 O\n0.665849 0.084151 0.665849 O\n0.665849 0.084151 0.084150 O\n0.624999 0.625001 0.624999 O\n0.915849 0.334151 0.334150 O\n0.334150 0.915850 0.334150 O\n0.334150 0.334151 0.915849 O\n0.915848 0.915850 0.334150 O\n0.915849 0.334151 0.915849 O\n0.084150 0.665850 0.665849 O\n0.334150 0.915850 0.915849 O\n0.375000 0.375000 0.375000 O\n0.665849 0.665850 0.084150 O\n0.084151 0.084151 0.665849 O\n",
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{
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"created_at": "2022-09-04T14:38:54.657836Z",
"updated_at": "2022-09-04T14:38:54.657866Z",
"structure_string": "Li2 Nd2 Mo4 O16\n1.0\n5.939391 0.000000 0.000000\n-0.000000 4.674112 1.846662\n-0.000000 -0.042830 10.990545\nLi Nd Mo O\n2 2 4 16\ndirect\n0.788273 0.000000 0.750000 Li\n0.211727 0.000000 0.250000 Li\n0.288041 0.500000 0.750000 Nd\n0.711958 0.500000 0.250000 Nd\n0.816186 0.734931 0.527114 Mo\n0.183814 0.265068 0.472885 Mo\n0.816186 0.265068 0.972885 Mo\n0.183814 0.734931 0.027114 Mo\n0.365745 0.210551 0.356818 O\n0.634255 0.789448 0.643181 O\n0.073874 0.624651 0.380589 O\n0.926126 0.375348 0.619410 O\n0.073874 0.375348 0.119410 O\n0.926126 0.624651 0.880589 O\n0.628391 0.699454 0.408811 O\n0.105534 0.874712 0.594265 O\n0.628391 0.300545 0.091188 O\n0.371609 0.699454 0.908811 O\n0.634255 0.210551 0.856818 O\n0.894466 0.125287 0.405734 O\n0.105534 0.125287 0.905734 O\n0.894466 0.874712 0.094265 O\n0.371609 0.300545 0.591188 O\n0.365745 0.789448 0.143181 O\n",
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{
"id": "jvasp-119709",
"created_at": "2022-09-04T14:38:52.236571Z",
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"structure_string": "Li8 Mo6 O16\n1.0\n5.552464 -0.005075 9.683496\n2.575369 4.919081 9.683496\n-0.008395 -0.005075 11.162432\nLi Mo O\n8 6 16\ndirect\n0.245519 0.245518 0.245519 Li\n0.174145 0.174145 0.174145 Li\n0.825856 0.825853 0.825856 Li\n0.684629 0.684627 0.684629 Li\n0.754482 0.754480 0.754482 Li\n0.000000 0.000000 0.000000 Li\n0.500001 0.499999 0.500001 Li\n0.315372 0.315371 0.315372 Li\n0.267974 0.267972 0.714594 Mo\n0.732028 0.285405 0.732028 Mo\n0.285408 0.732026 0.732027 Mo\n0.267973 0.714593 0.267974 Mo\n0.732027 0.732026 0.285408 Mo\n0.714594 0.267972 0.267974 Mo\n0.113006 0.622162 0.113006 O\n0.377839 0.886993 0.886995 O\n0.871588 0.379643 0.379645 O\n0.886995 0.886993 0.377839 O\n0.116061 0.116061 0.116061 O\n0.627895 0.627893 0.627895 O\n0.379645 0.871587 0.379645 O\n0.622162 0.113005 0.113006 O\n0.379645 0.379643 0.871588 O\n0.883940 0.883937 0.883940 O\n0.113006 0.113005 0.622162 O\n0.886995 0.377836 0.886995 O\n0.620356 0.620355 0.128413 O\n0.372106 0.372105 0.372106 O\n0.128413 0.620355 0.620356 O\n0.620356 0.128411 0.620356 O\n",
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"created_at": "2022-09-04T14:35:44.045921Z",
"updated_at": "2022-09-04T14:35:44.045945Z",
"structure_string": "Sm4 Zn2 S8\n1.0\n7.004122 -0.000000 -2.244702\n-3.611252 5.876623 -2.553540\n0.218382 -0.000000 7.351783\nSm Zn S\n4 2 8\ndirect\n0.250000 0.647318 0.397318 Sm\n0.602682 0.352682 0.250000 Sm\n0.750000 0.852682 0.102682 Sm\n0.897317 0.147318 0.750000 Sm\n0.125000 0.750000 0.874999 Zn\n0.375000 0.250000 0.625000 Zn\n0.020848 0.901500 0.490587 S\n0.479152 0.969739 0.880652 S\n0.119348 0.098500 0.089087 S\n0.380652 0.469739 0.979152 S\n0.589087 0.598500 0.619347 S\n0.509413 0.030261 0.410913 S\n0.910913 0.530260 0.009413 S\n0.990587 0.401500 0.520848 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"Zn",
"S"
],
"chemical_system": "S-Sm-Zn",
"density": 5.374756904160059,
"density_atomic": 0.04582885106095295,
"volume": 305.48442031374134,
"volume_molar": 13.140501279402526,
"formula_full": "Sm4 Zn2 S8",
"formula_reduced": "Sm2ZnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.234481164285714,
"spacegroup": 122
}
]
}