@@ -56,3 +56,37 @@ Contents
56
56
* ** jscragg_2011.csv** Data file containing kinetic model stability boundary
57
57
data from [ Scragg et al. (2011)] ( http://dx.doi.org/10.1021/cm202379s ) . This
58
58
data is used in ** plots/DG_CZTS_SnS_Scragg.py** to reproduce Fig. 7 of [ Jackson and Walsh (2014)] ( http://dx.doi.org/10.1039/c4ta00892h ) .
59
+
60
+ Example
61
+ -------
62
+
63
+ Each material is made available as an object in the module namespace,
64
+ and has methods which retrieve various properties. For example, to
65
+ generate a CSV file containing the chemical potentials of a selection of phases:
66
+
67
+ ``` python
68
+ import csv
69
+ import numpy as np
70
+ from materials import CZTS_kesterite , Cu, beta_Sn, alpha_Sn
71
+ from materials import Cu2S, SnS2, SnS, Sn2S3, ZnS, S2, S8
72
+
73
+ T = np.arange(400 , 1200 , 50 )
74
+
75
+ titles = []
76
+ data = []
77
+ for material in (CZTS_kesterite , Cu, beta_Sn,
78
+ alpha_Sn, Cu2S, SnS2,
79
+ SnS, Sn2S3, ZnS, S2, S8):
80
+
81
+ titles.append(material.name)
82
+ data.append(list (material.mu_kJ(T, 1E5 )))
83
+
84
+ # Zip and list unpacking can be used together to transpose
85
+ # a matrix expressed as a list of lists
86
+ data = zip (* data)
87
+
88
+ with open (' mu_data_Jmol.csv' , ' wb' ) as f:
89
+ writer = csv.writer(f)
90
+ writer.writerow(titles)
91
+ writer.writerows(data)
92
+ ```
0 commit comments