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materials.py
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materials.py
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materials = {
'Silicon':
{'ref' : {'url':'http://www.aflowlib.org/CrystalDatabase/A_cF8_227_a.html'},
'lengths' : [3.55e0,3.55e0,3.55e0],
'angles' : [90.00e0,90.00e0,90.00e0],
'species' : ['Si'],
'basis' : [(0.0000e0,0.0000e0,0.0000e0)],
'spacegroup' : 227
},
'Germanium':
{'ref' : {'url':'http://aflow.org/material/?id=aflow:cf8cd087a16c463c'},
'lengths' : [3.97e0,3.97e0,3.97e0],
'angles' : [60.00e0,60.00e0,60.00e0],
'species' : ['Ge','Ge'],
'basis' : [(0.0000e0,0.0000e0,0.0000e0),
(0.7500e0,0.7500e0,0.7500e0)],
'spacegroup' : 1
},
'SiO2-alpha-low':
{'ref' : {'url':'http://aflow.org/CrystalDatabase/A2B_hP9_152_c_a.html'},
'lengths':[4.914e0,4.914e0,5.406e0],
'angles' : [90.000e0,90.000e0,120.000e0],
'species' : ['Si','O'],
'basis' : [(0.1462e0,0.4130e0,0.8806e0),
(0.5301e0,0.0000e0,0.3333e0)],
'spacegroup' : 152
},
'SiO2-beta':
{'ref' : {'url':'http://aflow.org/CrystalDatabase/A2B_hP9_180_j_c.html'},
'lengths' : [4.99770e0,4.99770e0,4.99770e0],
'angles' : [90.00e0,90.00e0,120.00e0],
'species' : ['Si','O'],
'basis' : [(0.79280e0,0.58560e0,0.5000e0),
(0.50000e0,0.00000e0,0.0000e0)],
'spacegroup' : 180
},
'SiO2-cristobalite':
{'ref' : {'url':'http://aflow.org/CrystalDatabase/A2B_tP12_92_b_a.html'},
'lengths' : [4.957e0,4.957e0,6.890e0],
'angles' : [90.00e0,90.00e0,90.00e0],
'species' : ['Si','O'],
'basis' : [(0.2381e0,0.1109e0,0.1826e0),
(0.3047e0,0.3047e0,0.0000e0)],
'spacegroup' : 92
},
'Tungsten':
{'ref' : {'url':'https://www.webelements.com/tungsten/crystal_structure.html'},
'lengths' : [3.15e0,3.15e0,3.15e0],
'angles' : [90.00e0,90.00e0,90.00e0],
'species' : ['W'],
'basis' : [(0.000e0,0.000e0,0.000e0)],
'spacegroup' : 229
}
}