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{
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{
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{
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{
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{
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"structure_string": "Ag1 As3 Se6\n1.0\n5.136449 -8.741720 0.000000\n5.136449 8.741720 0.000000\n0.000000 0.000000 56.381335\nAg As Se\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 As\n0.500000 0.000000 0.000000 As\n0.000000 0.500000 0.000000 As\n0.000000 0.000000 0.239933 Se\n0.000000 0.000000 0.760067 Se\n0.260509 0.992628 0.000000 Se\n0.739491 0.007372 0.000000 Se\n0.992628 0.260509 0.000000 Se\n0.007372 0.739491 0.000000 Se\n",
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{
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"structure_string": "Li6 Fe6 P8 O32\n1.0\n3.202040 9.586016 0.000000\n-3.202040 9.586016 0.000000\n0.000000 0.203558 10.614336\nLi Fe P O\n6 6 8 32\ndirect\n0.588548 0.411452 0.750000 Li\n0.210493 0.930891 0.533446 Li\n0.411452 0.588548 0.250000 Li\n0.930891 0.210493 0.033446 Li\n0.789507 0.069109 0.466554 Li\n0.069109 0.789507 0.966554 Li\n0.675882 0.630206 0.250992 Fe\n0.630206 0.675882 0.750992 Fe\n0.000000 0.500000 0.500000 Fe\n0.324118 0.369794 0.749008 Fe\n0.369794 0.324118 0.249008 Fe\n0.500000 0.000000 0.000000 Fe\n0.220115 0.179166 0.256190 P\n0.744432 0.417116 0.507844 P\n0.820834 0.779885 0.243810 P\n0.255568 0.582884 0.492156 P\n0.417116 0.744432 0.007844 P\n0.779885 0.820834 0.743810 P\n0.582884 0.255568 0.992156 P\n0.179166 0.220115 0.756190 P\n0.988354 0.318222 0.222438 O\n0.053333 0.650875 0.493948 O\n0.782857 0.179713 0.959653 O\n0.365845 0.943391 0.285603 O\n0.597039 0.575676 0.112390 O\n0.650875 0.053333 0.993948 O\n0.796842 0.691016 0.354178 O\n0.424324 0.402961 0.387610 O\n0.308984 0.203158 0.145822 O\n0.634155 0.056609 0.714397 O\n0.233531 0.273698 0.364397 O\n0.179713 0.782857 0.459653 O\n0.726302 0.766469 0.135603 O\n0.349125 0.946667 0.006052 O\n0.056609 0.634155 0.214397 O\n0.217143 0.820287 0.040347 O\n0.575676 0.597039 0.612390 O\n0.011646 0.681777 0.777562 O\n0.820287 0.217143 0.540347 O\n0.376274 0.471870 0.621775 O\n0.943391 0.365845 0.785603 O\n0.273698 0.233531 0.864397 O\n0.471870 0.376274 0.121775 O\n0.766469 0.726302 0.635603 O\n0.318222 0.988354 0.722438 O\n0.528130 0.623726 0.878225 O\n0.691016 0.796842 0.854178 O\n0.623726 0.528130 0.378225 O\n0.946667 0.349125 0.506052 O\n0.681777 0.011646 0.277562 O\n0.203158 0.308984 0.645822 O\n0.402961 0.424324 0.887610 O\n",
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{
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{
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"spacegroup": 166
},
{
"id": "mp-980752",
"created_at": "2022-09-04T14:48:26.539297Z",
"structure_string": "Sm12 Co4\n1.0\n6.382949 0.000000 0.000000\n0.000000 7.037181 0.000000\n0.000000 0.000000 9.751003\nSm Co\n12 4\ndirect\n0.145378 0.455641 0.750000 Sm\n0.175252 0.173086 0.069001 Sm\n0.175252 0.173086 0.430999 Sm\n0.324748 0.673086 0.069001 Sm\n0.324748 0.673086 0.430999 Sm\n0.354622 0.955641 0.750000 Sm\n0.645378 0.044359 0.250000 Sm\n0.675252 0.326914 0.569001 Sm\n0.675252 0.326914 0.930999 Sm\n0.824748 0.826914 0.569001 Sm\n0.824748 0.826914 0.930999 Sm\n0.854622 0.544359 0.250000 Sm\n0.056168 0.886983 0.250000 Co\n0.443832 0.386983 0.250000 Co\n0.556168 0.613017 0.750000 Co\n0.943832 0.113017 0.750000 Co\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"Co"
],
"chemical_system": "Co-Sm",
"density": 7.734301808311862,
"density_atomic": 0.036530077764809675,
"volume": 437.99523513232685,
"volume_molar": 16.48543098860106,
"formula_full": "Sm12 Co4",
"formula_reduced": "Sm3Co",
"formula_anonymous": "AB3",
"energy": -86.63459329,
"energy_per_atom": -5.414662080625,
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"updated_at": "2021-11-28T01:39:37.363000Z",
"spacegroup": 62
},
{
"id": "mp-2713",
"created_at": "2022-09-04T14:48:23.790251Z",
"structure_string": "Er1 Ir1\n1.0\n3.398034 0.000000 0.000000\n0.000000 3.398034 0.000000\n0.000000 0.000000 3.398034\nEr Ir\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Ir\n",
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"chemical_system": "Er-Ir",
"density": 15.213734674425702,
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"volume": 39.2358585369923,
"volume_molar": 11.814193147460767,
"formula_full": "Er1 Ir1",
"formula_reduced": "ErIr",
"formula_anonymous": "AB",
"energy": -15.2493203,
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"updated_at": "2021-11-28T01:39:37.360000Z",
"spacegroup": 221
}
]
}