1"""
 2# Description
 3
 4This module contains premade examples of material compositions, for testing purposes.
 5The `sah.classes.Material.grams` is yet to be provided,
 6before setting the material as `sah.Material.set()`.
 7
 8---
 9"""
10
11
12from .classes import Material
13
14
15CH3NH3PbI3 = Material(
16    elements={'Pb': 1, 'I': 3, 'C': 1, 'N': 1, 'H': 6},
17    name='MAPbI$_3$'
18    )
19"""CH$_3$NH$_3$PbI$_3$"""
20
21
22CD3ND3PbI3 = Material(
23    elements={'Pb': 1, 'I': 3, 'C': 1, 'N': 1, 'D': 6},
24    name='CD$_3$ND$_3$PbI$_3$',
25    peaks = {
26        'baseline'       : 0.057,  # IREPA-ND-02
27        'baseline_error' : 0.008,
28        'h6d0'           : [36.0, 39.0],
29        'h5d1'           : [33.0, 35.0],
30        'h4d2'           : [30.7, 33.0],
31        'h3d3'           : [28.8, 30.7],
32    },
33)
34"""CD$_3$ND$_3$PbI$_3$.
35
36With experimental values of the partially-deuterated amine peaks
37for the disrotatory mode of MAPbI3's methylammonium.
38Measured at TOSCA, ISIS RAL, UK, May 2024.
39"""
40
41
42CH3ND3PbI3 = Material(
43    elements={'Pb': 1, 'I': 3, 'C': 1, 'N': 1, 'H': 3, 'D': 3},
44    name='CH$_3$ND$_3$PbI$_3$',
45    peaks = {
46        'baseline'       : 0.057,  # IREPA-ND-02
47        'baseline_error' : 0.008,
48        'h6d0'           : [36.0, 39.0],
49        'h5d1'           : [33.0, 35.0],
50        'h4d2'           : [30.7, 33.0],
51        'h3d3'           : [28.8, 30.7],
52    },
53)
54"""CH$_3$ND$_3$PbI$_3$.
55
56With experimental values of the partially-deuterated amine peaks
57for the disrotatory mode of MAPbI3's methylammonium.
58Measured at TOSCA, ISIS RAL, UK, May 2024.
59"""
60#MAPI_ND.set()
61
62
63CD3NH3PbI3 = Material(
64    elements={'Pb': 1, 'I': 3, 'C': 1, 'N': 1, 'H': 3, 'D': 3},
65    name='CD$_3$NH$_3$PbI$_3$',
66)
67"""CD$_3$NH$_3$PbI$_3$"""
68#MAPI_CD.set()
69
70
71CH3NH3I = Material(
72    elements={'C' : 1, 'N': 1, 'H': 6},
73    name='CH$_3$NH$_3$I'
74)
75"""CH$_3$NH$_3$I"""
76#CH3NH3I.set()
77
78
79CH3ND3I = Material(
80    elements={'C' : 1, 'N': 1, 'H': 3, 'D': 3},
81    name='CH$_3$ND$_3$I'
82)
83"""CH$_3$ND$_3$I"""
84#CH3ND3I.set()