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{
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{
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{
"id": "mp-1037784",
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"structure_string": "Ca1 Hf1 Mg30 O32\n1.0\n8.657121 0.000000 0.000000\n0.000000 8.657121 0.000000\n0.000000 0.000000 8.591330\nCa Hf Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259663 0.000000 0.248608 Mg\n0.259663 0.000000 0.751392 Mg\n0.740337 0.000000 0.248608 Mg\n0.740337 0.000000 0.751392 Mg\n0.251330 0.500000 0.249888 Mg\n0.251330 0.500000 0.750112 Mg\n0.748670 0.500000 0.249888 Mg\n0.748670 0.500000 0.750112 Mg\n0.000000 0.259663 0.248608 Mg\n0.000000 0.259663 0.751392 Mg\n0.500000 0.251330 0.249888 Mg\n0.500000 0.251330 0.750112 Mg\n0.000000 0.740337 0.248608 Mg\n0.000000 0.740337 0.751392 Mg\n0.500000 0.748670 0.249888 Mg\n0.500000 0.748670 0.750112 Mg\n0.254299 0.254299 0.000000 Mg\n0.253678 0.253678 0.500000 Mg\n0.745701 0.254299 0.000000 Mg\n0.746322 0.253678 0.500000 Mg\n0.254299 0.745701 0.000000 Mg\n0.253678 0.746322 0.500000 Mg\n0.745701 0.745701 0.000000 Mg\n0.746322 0.746322 0.500000 Mg\n0.000000 0.261710 0.000000 O\n0.000000 0.257756 0.500000 O\n0.500000 0.251704 0.000000 O\n0.500000 0.250876 0.500000 O\n0.000000 0.738290 0.000000 O\n0.000000 0.742244 0.500000 O\n0.500000 0.748296 0.000000 O\n0.500000 0.749124 0.500000 O\n0.249102 0.249102 0.249411 O\n0.249102 0.249102 0.750589 O\n0.750898 0.249102 0.249411 O\n0.750898 0.249102 0.750589 O\n0.249102 0.750898 0.249411 O\n0.249102 0.750898 0.750589 O\n0.750898 0.750898 0.249411 O\n0.750898 0.750898 0.750589 O\n0.000000 0.000000 0.260564 O\n0.000000 0.000000 0.739436 O\n0.500000 0.000000 0.251611 O\n0.500000 0.000000 0.748389 O\n0.000000 0.500000 0.251611 O\n0.000000 0.500000 0.748389 O\n0.500000 0.500000 0.250328 O\n0.500000 0.500000 0.749672 O\n0.261710 0.000000 0.000000 O\n0.257756 0.000000 0.500000 O\n0.738290 0.000000 0.000000 O\n0.742244 0.000000 0.500000 O\n0.251704 0.500000 0.000000 O\n0.250876 0.500000 0.500000 O\n0.748296 0.500000 0.000000 O\n0.749124 0.500000 0.500000 O\n",
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{
"id": "mp-1410511",
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"structure_string": "Zn2 Ni4 O10\n1.0\n4.905467 0.000000 0.000000\n0.000000 3.284736 0.000000\n0.000000 3.257645 11.166080\nZn Ni O\n2 4 10\ndirect\n0.912956 0.500000 0.750000 Zn\n0.087044 0.500000 0.250000 Zn\n0.442770 0.852110 0.898585 Ni\n0.557230 0.147890 0.101415 Ni\n0.557230 0.852110 0.398585 Ni\n0.442770 0.147890 0.601415 Ni\n0.398549 0.000000 0.250000 O\n0.601451 0.000000 0.750000 O\n0.620114 0.317549 0.932480 O\n0.379886 0.682451 0.067520 O\n0.620114 0.682451 0.567520 O\n0.379886 0.317549 0.432480 O\n0.085905 0.106370 0.649704 O\n0.914095 0.893630 0.350296 O\n0.914095 0.106370 0.149704 O\n0.085905 0.893630 0.850296 O\n",
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{
"id": "mp-1354440",
"created_at": "2022-09-04T14:46:35.010109Z",
"structure_string": "Li3 Mn3 S6 O24\n1.0\n8.335655 0.000000 0.000000\n-4.047193 7.366018 0.000000\n-0.197150 -4.804290 7.560454\nLi Mn S O\n3 3 6 24\ndirect\n0.286520 0.643260 0.062915 Li\n0.385542 0.563814 0.376092 Li\n0.062571 0.820888 0.369512 Li\n0.687509 0.853362 0.465906 Mn\n0.715010 0.355156 0.934905 Mn\n0.308455 0.152816 0.548605 Mn\n0.221150 0.252591 0.245663 S\n0.501173 0.952174 0.251376 S\n0.784374 0.542855 0.261636 S\n0.197055 0.457993 0.759150 S\n0.500682 0.043867 0.749950 S\n0.795149 0.754564 0.750455 S\n0.599366 0.707328 0.908168 O\n0.184339 0.496161 0.917819 O\n0.054869 0.046172 0.297316 O\n0.379479 0.894739 0.915017 O\n0.275430 0.289892 0.389342 O\n0.150458 0.375790 0.231719 O\n0.400210 0.757847 0.239293 O\n0.660189 0.991547 0.304006 O\n0.990931 0.634611 0.251934 O\n0.263047 0.323192 0.714650 O\n0.347597 0.636945 0.600633 O\n0.677948 0.031660 0.602423 O\n0.321922 0.967418 0.385715 O\n0.630344 0.350754 0.403305 O\n0.693902 0.666861 0.310597 O\n0.978782 0.367899 0.775334 O\n0.338861 0.014131 0.701081 O\n0.613459 0.239466 0.757035 O\n0.864113 0.622646 0.759909 O\n0.764898 0.732954 0.592112 O\n0.623978 0.098171 0.079089 O\n0.976856 0.955685 0.698775 O\n0.808475 0.521071 0.092561 O\n0.420858 0.303723 0.076800 O\n",
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{
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{
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{
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{
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"elements": [
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],
"chemical_system": "Mg-Nd",
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"formula_full": "Nd2 Mg4",
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"energy_uncorrected": -16.54125015,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:39.461000Z",
"spacegroup": 227
},
{
"id": "mp-1207410",
"created_at": "2022-09-04T14:46:34.981385Z",
"structure_string": "Zr3 Tl2 Cu2 S8\n1.0\n1.858984 7.271334 0.000000\n-1.858984 7.271334 0.000000\n0.000000 5.851624 12.732003\nZr Tl Cu S\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.845255 0.845255 0.381430 Zr\n0.154745 0.154745 0.618570 Zr\n0.826713 0.826713 0.801606 Tl\n0.173287 0.173287 0.198394 Tl\n0.459124 0.459124 0.196100 Cu\n0.540876 0.540876 0.803900 Cu\n0.861144 0.861144 0.191048 S\n0.138856 0.138856 0.808952 S\n0.791556 0.791556 0.581496 S\n0.208444 0.208444 0.418504 S\n0.477281 0.477281 0.351002 S\n0.522719 0.522719 0.648998 S\n0.602617 0.602617 0.042052 S\n0.397383 0.397383 0.957948 S\n",
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"elements": [
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],
"chemical_system": "Cu-S-Tl-Zr",
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"density_atomic": 0.04357875164761025,
"volume": 344.2044444341618,
"volume_molar": 13.818984097334138,
"formula_full": "Zr3 Tl2 Cu2 S8",
"formula_reduced": "Zr3Tl2(CuS4)2",
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"updated_at": "2021-11-28T01:37:39.888000Z",
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},
{
"id": "mp-1523308",
"created_at": "2022-09-04T14:46:34.987753Z",
"structure_string": "Ba4 Sr4 Gd4 Sb4 O24\n1.0\n8.487136 0.000000 0.000000\n0.000000 8.493072 0.000000\n0.000000 0.000000 8.499502\nBa Sr Gd Sb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.751649 0.750051 0.748159 Gd\n0.248351 0.249949 0.748159 Gd\n0.248351 0.750051 0.251841 Gd\n0.751649 0.249949 0.251841 Gd\n0.247118 0.248835 0.254096 Sb\n0.752882 0.751165 0.254096 Sb\n0.752882 0.248835 0.745904 Sb\n0.247118 0.751165 0.745904 Sb\n0.013921 0.221885 0.284641 O\n0.986079 0.778115 0.284641 O\n0.986079 0.221885 0.715359 O\n0.013921 0.778115 0.715359 O\n0.268190 0.014477 0.226490 O\n0.268190 0.985523 0.773510 O\n0.731810 0.985523 0.226490 O\n0.731810 0.014477 0.773510 O\n0.217908 0.277372 0.017898 O\n0.782092 0.277372 0.982102 O\n0.217908 0.722628 0.982102 O\n0.782092 0.722628 0.017898 O\n0.483169 0.272158 0.229566 O\n0.516831 0.727842 0.229566 O\n0.516831 0.272158 0.770434 O\n0.483169 0.727842 0.770434 O\n0.220064 0.483920 0.281940 O\n0.220064 0.516080 0.718060 O\n0.779936 0.516080 0.281940 O\n0.779936 0.483920 0.718060 O\n0.279694 0.220543 0.486658 O\n0.720306 0.220543 0.513342 O\n0.279694 0.779457 0.513342 O\n0.720306 0.779457 0.486658 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ba-Gd-O-Sb-Sr",
"density": 6.504398783729566,
"density_atomic": 0.06528907919903229,
"volume": 612.6598887703854,
"volume_molar": 9.22381022045301,
"formula_full": "Ba4 Sr4 Gd4 Sb4 O24",
"formula_reduced": "BaSrGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -327.99657062999995,
"energy_per_atom": -8.19991426575,
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"updated_at": "2021-11-28T01:37:41.494000Z",
"spacegroup": 16
}
]
}