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{
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{
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{
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"structure_string": "Tl10 Te4 Br2\n1.0\n-4.604219 4.604219 6.658862\n4.604219 -4.604219 6.658862\n4.604219 4.604219 -6.658862\nTl Te Br\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.000000 Tl\n0.996359 0.496359 0.794119 Tl\n0.702240 0.202240 0.205881 Tl\n0.496359 0.702240 0.500000 Tl\n0.202240 0.996359 0.500000 Tl\n0.003641 0.503641 0.205881 Tl\n0.297760 0.797760 0.794119 Tl\n0.503641 0.297760 0.500000 Tl\n0.797760 0.003641 0.500000 Tl\n0.343908 0.843908 0.187815 Te\n0.656092 0.156092 0.812185 Te\n0.843908 0.656092 0.500000 Te\n0.156092 0.343908 0.500000 Te\n0.750000 0.750000 0.000000 Br\n0.250000 0.250000 0.000000 Br\n",
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{
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"structure_string": "Sn4 Pb4 O12\n1.0\n0.000000 5.378362 5.378362\n5.378362 0.000000 5.378362\n5.378362 5.378362 0.000000\nSn Pb O\n4 4 12\ndirect\n0.125000 0.625000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.625000 0.625000 Pb\n0.793831 0.793831 0.206169 O\n0.043831 0.456169 0.456169 O\n0.456169 0.043831 0.043831 O\n0.043831 0.043831 0.456169 O\n0.043831 0.456169 0.043831 O\n0.456169 0.043831 0.456169 O\n0.206169 0.793831 0.206169 O\n0.206169 0.793831 0.793831 O\n0.793831 0.206169 0.206169 O\n0.793831 0.206169 0.793831 O\n0.456169 0.456169 0.043831 O\n0.206169 0.206169 0.793831 O\n",
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{
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{
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"structure_string": "Gd4 C2 I2\n1.0\n1.905879 -3.301079 0.000000\n1.905879 3.301079 0.000000\n0.000000 0.000000 14.992830\nGd C I\n4 2 2\ndirect\n0.333333 0.666667 0.414627 Gd\n0.666667 0.333333 0.914627 Gd\n0.666667 0.333333 0.585373 Gd\n0.333333 0.666667 0.085373 Gd\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
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{
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"created_at": "2022-09-04T14:39:12.432539Z",
"structure_string": "Yb8 Cu8 O20\n1.0\n3.493348 0.000000 0.000000\n0.000000 10.482153 0.000000\n0.000000 0.000000 12.570776\nYb Cu O\n8 8 20\ndirect\n0.318338 0.546455 0.832458 Yb\n0.681662 0.453545 0.332458 Yb\n0.181662 0.046455 0.832458 Yb\n0.818338 0.953545 0.332458 Yb\n0.323080 0.703921 0.500100 Yb\n0.676920 0.296079 0.000100 Yb\n0.176920 0.203921 0.500100 Yb\n0.823080 0.796079 0.000100 Yb\n0.860652 0.761789 0.713636 Cu\n0.139348 0.238211 0.213636 Cu\n0.639348 0.261789 0.713636 Cu\n0.360652 0.738211 0.213636 Cu\n0.856715 0.488295 0.615738 Cu\n0.143285 0.511705 0.115738 Cu\n0.643285 0.988295 0.615738 Cu\n0.356715 0.011705 0.115738 Cu\n0.323437 0.938915 0.983202 O\n0.676563 0.061085 0.483202 O\n0.176563 0.438915 0.983202 O\n0.823437 0.561085 0.483202 O\n0.666896 0.919260 0.753441 O\n0.333104 0.080740 0.253441 O\n0.833104 0.419260 0.753441 O\n0.166896 0.580740 0.253441 O\n0.140591 0.624120 0.665696 O\n0.859409 0.375880 0.165696 O\n0.359409 0.124120 0.665696 O\n0.640591 0.875880 0.165696 O\n0.841156 0.831423 0.575430 O\n0.158844 0.168577 0.075430 O\n0.658844 0.331423 0.575430 O\n0.341156 0.668577 0.075430 O\n0.320928 0.810764 0.345699 O\n0.679072 0.189236 0.845699 O\n0.179072 0.310764 0.345699 O\n0.820928 0.689236 0.845699 O\n",
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{
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{
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"id": "mp-1213148",
"created_at": "2022-09-04T14:39:45.122460Z",
"structure_string": "Er2 Co18 Si8\n1.0\n-3.839563 3.839563 5.714830\n3.839563 -3.839563 5.714830\n3.839563 3.839563 -5.714830\nEr Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.000000 Er\n0.750000 0.750000 0.000000 Er\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.312796 0.812796 0.764007 Co\n0.687204 0.187204 0.235993 Co\n0.048789 0.548789 0.235993 Co\n0.812796 0.048789 0.500000 Co\n0.451211 0.687204 0.500000 Co\n0.951211 0.451211 0.764007 Co\n0.187204 0.951211 0.500000 Co\n0.548789 0.312796 0.500000 Co\n0.197597 0.070302 0.267899 Co\n0.802403 0.929698 0.732101 Co\n0.070302 0.802403 0.872704 Co\n0.697597 0.429698 0.127296 Co\n0.929698 0.197597 0.127296 Co\n0.302403 0.570302 0.872704 Co\n0.570302 0.697597 0.267899 Co\n0.429698 0.302403 0.732101 Co\n0.790663 0.290663 0.835984 Si\n0.209337 0.709337 0.164016 Si\n0.454679 0.954679 0.164016 Si\n0.290663 0.454679 0.500000 Si\n0.045321 0.209337 0.500000 Si\n0.545321 0.045321 0.835984 Si\n0.709337 0.545321 0.500000 Si\n0.954679 0.790663 0.500000 Si\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Er",
"Co",
"Si"
],
"chemical_system": "Co-Er-Si",
"density": 7.9824660025655065,
"density_atomic": 0.08308662692665518,
"volume": 336.9976738220103,
"volume_molar": 7.24802652695969,
"formula_full": "Er2 Co18 Si8",
"formula_reduced": "ErCo9Si4",
"formula_anonymous": "AB4C9",
"energy": -193.54322512,
"energy_per_atom": -6.912258039999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.11122512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9558583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.306000Z",
"spacegroup": 140
}
]
}