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{
"id": "mp-1225318",
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"structure_string": "Mn39 In13\n1.0\n6.527734 -6.539382 0.000000\n6.527734 6.539382 0.000000\n-0.023317 0.000000 9.239821\nMn In\n39 13\ndirect\n0.847008 0.847008 0.847008 Mn\n0.836908 0.160212 0.160212 Mn\n0.160212 0.160212 0.836908 Mn\n0.160212 0.836908 0.160212 Mn\n0.595924 0.595924 0.595924 Mn\n0.588167 0.404812 0.404812 Mn\n0.404812 0.404812 0.588167 Mn\n0.404812 0.588167 0.404812 Mn\n0.495383 0.850406 0.495383 Mn\n0.495383 0.495383 0.850406 Mn\n0.850406 0.495383 0.495383 Mn\n0.499503 0.150561 0.499503 Mn\n0.499503 0.499503 0.150561 Mn\n0.150561 0.499503 0.499503 Mn\n0.028918 0.320657 0.320657 Mn\n0.320657 0.028918 0.320657 Mn\n0.320657 0.320657 0.028918 Mn\n0.067221 0.719911 0.719911 Mn\n0.286147 0.931120 0.705772 Mn\n0.286147 0.705772 0.931120 Mn\n0.931120 0.705772 0.286147 Mn\n0.705772 0.931120 0.286147 Mn\n0.719911 0.719911 0.067221 Mn\n0.931120 0.286147 0.705772 Mn\n0.719911 0.067221 0.719911 Mn\n0.705772 0.286147 0.931120 Mn\n0.330040 0.330040 0.330040 Mn\n0.344371 0.655825 0.655825 Mn\n0.655825 0.655825 0.344371 Mn\n0.655825 0.344371 0.655825 Mn\n0.993071 0.347283 0.993071 Mn\n0.993071 0.993071 0.347283 Mn\n0.347283 0.993071 0.993071 Mn\n0.999872 0.668997 0.999872 Mn\n0.999872 0.999872 0.668997 Mn\n0.668997 0.999872 0.999872 Mn\n0.100227 0.906246 0.906246 Mn\n0.906246 0.906246 0.100227 Mn\n0.906246 0.100227 0.906246 Mn\n0.547071 0.810724 0.810724 In\n0.810724 0.547071 0.810724 In\n0.810724 0.810724 0.547071 In\n0.541981 0.186913 0.186913 In\n0.799412 0.458054 0.179799 In\n0.799412 0.179799 0.458054 In\n0.458054 0.179799 0.799412 In\n0.179799 0.458054 0.799412 In\n0.186913 0.186913 0.541981 In\n0.458054 0.799412 0.179799 In\n0.186913 0.541981 0.186913 In\n0.179799 0.799412 0.458054 In\n0.128052 0.128052 0.128052 In\n",
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{
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"structure_string": "Sm10 Ge6\n1.0\n8.746656 0.000000 0.000000\n-4.373328 7.574827 0.000000\n0.000000 0.000000 6.609359\nSm Ge\n10 6\ndirect\n0.666667 0.333333 0.000000 Sm\n0.333333 0.666667 0.000000 Sm\n0.333333 0.666667 0.500000 Sm\n0.666667 0.333333 0.500000 Sm\n0.756756 0.756756 0.750000 Sm\n0.243244 0.000000 0.750000 Sm\n0.000000 0.243244 0.750000 Sm\n0.243244 0.243244 0.250000 Sm\n0.756756 0.000000 0.250000 Sm\n0.000000 0.756756 0.250000 Sm\n0.393104 0.393104 0.750000 Ge\n0.606896 0.000000 0.750000 Ge\n0.000000 0.606896 0.750000 Ge\n0.606896 0.606896 0.250000 Ge\n0.393104 0.000000 0.250000 Ge\n0.000000 0.393104 0.250000 Ge\n",
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{
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"structure_string": "Na16 In8\n1.0\n4.458897 -6.955104 0.000000\n4.458897 6.955104 0.000000\n0.000000 0.000000 11.748849\nNa In\n16 8\ndirect\n0.066222 0.933778 0.250000 Na\n0.933778 0.066222 0.750000 Na\n0.590686 0.590686 0.500000 Na\n0.409314 0.409314 0.000000 Na\n0.497833 0.894271 0.668633 Na\n0.502167 0.105729 0.168633 Na\n0.894271 0.497833 0.331367 Na\n0.105729 0.502167 0.831367 Na\n0.396975 0.152721 0.457809 Na\n0.603025 0.847279 0.957809 Na\n0.152721 0.396975 0.542191 Na\n0.847279 0.603025 0.042191 Na\n0.775358 0.049993 0.417248 Na\n0.224642 0.950007 0.917248 Na\n0.049993 0.775358 0.582752 Na\n0.950007 0.224642 0.082752 Na\n0.330817 0.757784 0.378516 In\n0.669183 0.242216 0.878516 In\n0.757784 0.330817 0.621484 In\n0.242216 0.669183 0.121484 In\n0.727125 0.623492 0.776595 In\n0.272875 0.376508 0.276595 In\n0.623492 0.727125 0.223405 In\n0.376508 0.272875 0.723405 In\n",
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{
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"structure_string": "Sc3 Te4\n1.0\n14.068121 -2.078448 0.000000\n14.068121 2.078448 0.000000\n13.761048 0.000000 3.586857\nSc Te\n3 4\ndirect\n0.996980 0.996980 0.996980 Sc\n0.503311 0.503311 0.503311 Sc\n0.416265 0.416265 0.416265 Sc\n0.293346 0.293346 0.293346 Te\n0.708125 0.708125 0.708125 Te\n0.124156 0.124156 0.124156 Te\n0.872818 0.872818 0.872818 Te\n",
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{
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"id": "mp-30751",
"created_at": "2022-09-04T14:43:19.959223Z",
"structure_string": "Al78 Co24\n1.0\n8.202240 0.000000 0.000000\n0.000000 12.388164 0.000000\n0.000000 0.000000 14.443812\nAl Co\n78 24\ndirect\n0.000000 0.755440 0.403720 Al\n0.500000 0.744560 0.903720 Al\n0.000000 0.850560 0.564952 Al\n0.500000 0.649440 0.064952 Al\n0.000000 0.656134 0.209816 Al\n0.500000 0.843866 0.709816 Al\n0.000000 0.659830 0.024959 Al\n0.500000 0.840170 0.524959 Al\n0.000000 0.885762 0.256210 Al\n0.500000 0.614238 0.756210 Al\n0.000000 0.570662 0.739165 Al\n0.500000 0.929338 0.239165 Al\n0.000000 0.554241 0.421610 Al\n0.500000 0.945759 0.921610 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.149440 0.435048 Al\n0.500000 0.350560 0.935048 Al\n0.000000 0.114238 0.743790 Al\n0.500000 0.385762 0.243790 Al\n0.000000 0.429338 0.260835 Al\n0.500000 0.070662 0.760835 Al\n0.000000 0.340170 0.975041 Al\n0.500000 0.159830 0.475041 Al\n0.000000 0.244560 0.596280 Al\n0.500000 0.255440 0.096280 Al\n0.000000 0.343866 0.790184 Al\n0.500000 0.156134 0.290184 Al\n0.000000 0.445759 0.578390 Al\n0.500000 0.054241 0.078390 Al\n0.000000 0.847930 0.829349 Al\n0.500000 0.652070 0.329349 Al\n0.000000 0.152070 0.170651 Al\n0.500000 0.347930 0.670651 Al\n0.221621 0.955183 0.683504 Al\n0.278379 0.544817 0.183504 Al\n0.778379 0.955183 0.683504 Al\n0.721621 0.544817 0.183504 Al\n0.209735 0.658572 0.868216 Al\n0.290265 0.841428 0.368216 Al\n0.790265 0.658572 0.868216 Al\n0.709735 0.841428 0.368216 Al\n0.231503 0.829168 0.992018 Al\n0.268497 0.670832 0.492018 Al\n0.768497 0.829168 0.992018 Al\n0.731503 0.670832 0.492018 Al\n0.250784 0.000000 0.500000 Al\n0.249216 0.500000 0.000000 Al\n0.749216 0.000000 0.500000 Al\n0.750784 0.500000 0.000000 Al\n0.219761 0.734313 0.679062 Al\n0.280239 0.765687 0.179062 Al\n0.780239 0.734313 0.679062 Al\n0.719761 0.765687 0.179062 Al\n0.220783 0.971360 0.134176 Al\n0.279217 0.528640 0.634176 Al\n0.779217 0.971360 0.134176 Al\n0.720783 0.528640 0.634176 Al\n0.209735 0.341428 0.131784 Al\n0.290265 0.158572 0.631784 Al\n0.790265 0.341428 0.131784 Al\n0.709735 0.158572 0.631784 Al\n0.221621 0.044817 0.316496 Al\n0.278379 0.455183 0.816496 Al\n0.778379 0.044817 0.316496 Al\n0.721621 0.455183 0.816496 Al\n0.231503 0.170832 0.007982 Al\n0.268497 0.329168 0.507982 Al\n0.768497 0.170832 0.007982 Al\n0.731503 0.329168 0.507982 Al\n0.219761 0.265687 0.320938 Al\n0.280239 0.234313 0.820938 Al\n0.780239 0.265687 0.320938 Al\n0.719761 0.234313 0.820938 Al\n0.220783 0.028640 0.865824 Al\n0.279217 0.471360 0.365824 Al\n0.779217 0.028640 0.865824 Al\n0.720783 0.471360 0.365824 Al\n0.000000 0.645885 0.583504 Co\n0.500000 0.854115 0.083504 Co\n0.000000 0.837449 0.100603 Co\n0.500000 0.662551 0.600603 Co\n0.000000 0.950705 0.409034 Co\n0.500000 0.549295 0.909034 Co\n0.000000 0.518739 0.897757 Co\n0.500000 0.981261 0.397757 Co\n0.000000 0.354115 0.416496 Co\n0.500000 0.145885 0.916496 Co\n0.000000 0.162551 0.899397 Co\n0.500000 0.337449 0.399397 Co\n0.000000 0.481261 0.102243 Co\n0.500000 0.018739 0.602243 Co\n0.000000 0.049295 0.590966 Co\n0.500000 0.450705 0.090966 Co\n0.222625 0.656743 0.322802 Co\n0.277375 0.843257 0.822802 Co\n0.777375 0.656743 0.322802 Co\n0.722625 0.843257 0.822802 Co\n0.222625 0.343257 0.677198 Co\n0.277375 0.156743 0.177198 Co\n0.777375 0.343257 0.677198 Co\n0.722625 0.156743 0.177198 Co\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Al",
"Co"
],
"chemical_system": "Al-Co",
"density": 3.98145465084436,
"density_atomic": 0.06949905924125457,
"volume": 1467.6457654761016,
"volume_molar": 8.665068025014738,
"formula_full": "Al78 Co24",
"formula_reduced": "Al13Co4",
"formula_anonymous": "A4B13",
"energy": -502.28260959,
"energy_per_atom": -4.924339309705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.28260959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.023473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.071000Z",
"spacegroup": 58
}
]
}