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Phillip Maffettone
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Apr 9, 2024
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#GSAS-II instrument parameter file; do not add/delete items! | ||
Type:PXC | ||
Bank:1.0 | ||
Lam:0.1665 | ||
Zero:0.0 | ||
Polariz.:0.99 | ||
Azimuth:0.0 | ||
U:28.09188989519203 | ||
V:-0.18496281732525155 | ||
W:0.4477975807135453 | ||
X:0.44066477887596667 | ||
Y:2.227493273702979 | ||
Z:0.0 | ||
SH/L:0.002 |
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# generated using pymatgen | ||
data_Pt | ||
_symmetry_space_group_name_H-M Fm-3m | ||
_cell_length_a 3.8 | ||
_cell_length_b 3.8 | ||
_cell_length_c 3.8 | ||
_cell_angle_alpha 90.00000000 | ||
_cell_angle_beta 90.00000000 | ||
_cell_angle_gamma 90.00000000 | ||
_symmetry_Int_Tables_number 225 | ||
_chemical_formula_structural Pt | ||
_chemical_formula_sum Pt4 | ||
_cell_volume 54 | ||
_cell_formula_units_Z 4 | ||
loop_ | ||
_symmetry_equiv_pos_site_id | ||
_symmetry_equiv_pos_as_xyz | ||
1 'x, y, z' | ||
2 '-x, -y, -z' | ||
3 '-y, x, z' | ||
4 'y, -x, -z' | ||
5 '-x, -y, z' | ||
6 'x, y, -z' | ||
7 'y, -x, z' | ||
8 '-y, x, -z' | ||
9 'x, -y, -z' | ||
10 '-x, y, z' | ||
11 '-y, -x, -z' | ||
12 'y, x, z' | ||
13 '-x, y, -z' | ||
14 'x, -y, z' | ||
15 'y, x, -z' | ||
16 '-y, -x, z' | ||
17 'z, x, y' | ||
18 '-z, -x, -y' | ||
19 'z, -y, x' | ||
20 '-z, y, -x' | ||
21 'z, -x, -y' | ||
22 '-z, x, y' | ||
23 'z, y, -x' | ||
24 '-z, -y, x' | ||
25 '-z, x, -y' | ||
26 'z, -x, y' | ||
27 '-z, -y, -x' | ||
28 'z, y, x' | ||
29 '-z, -x, y' | ||
30 'z, x, -y' | ||
31 '-z, y, x' | ||
32 'z, -y, -x' | ||
33 'y, z, x' | ||
34 '-y, -z, -x' | ||
35 'x, z, -y' | ||
36 '-x, -z, y' | ||
37 '-y, z, -x' | ||
38 'y, -z, x' | ||
39 '-x, z, y' | ||
40 'x, -z, -y' | ||
41 '-y, -z, x' | ||
42 'y, z, -x' | ||
43 '-x, -z, -y' | ||
44 'x, z, y' | ||
45 'y, -z, -x' | ||
46 '-y, z, x' | ||
47 'x, -z, y' | ||
48 '-x, z, -y' | ||
49 'x+1/2, y+1/2, z' | ||
50 '-x+1/2, -y+1/2, -z' | ||
51 '-y+1/2, x+1/2, z' | ||
52 'y+1/2, -x+1/2, -z' | ||
53 '-x+1/2, -y+1/2, z' | ||
54 'x+1/2, y+1/2, -z' | ||
55 'y+1/2, -x+1/2, z' | ||
56 '-y+1/2, x+1/2, -z' | ||
57 'x+1/2, -y+1/2, -z' | ||
58 '-x+1/2, y+1/2, z' | ||
59 '-y+1/2, -x+1/2, -z' | ||
60 'y+1/2, x+1/2, z' | ||
61 '-x+1/2, y+1/2, -z' | ||
62 'x+1/2, -y+1/2, z' | ||
63 'y+1/2, x+1/2, -z' | ||
64 '-y+1/2, -x+1/2, z' | ||
65 'z+1/2, x+1/2, y' | ||
66 '-z+1/2, -x+1/2, -y' | ||
67 'z+1/2, -y+1/2, x' | ||
68 '-z+1/2, y+1/2, -x' | ||
69 'z+1/2, -x+1/2, -y' | ||
70 '-z+1/2, x+1/2, y' | ||
71 'z+1/2, y+1/2, -x' | ||
72 '-z+1/2, -y+1/2, x' | ||
73 '-z+1/2, x+1/2, -y' | ||
74 'z+1/2, -x+1/2, y' | ||
75 '-z+1/2, -y+1/2, -x' | ||
76 'z+1/2, y+1/2, x' | ||
77 '-z+1/2, -x+1/2, y' | ||
78 'z+1/2, x+1/2, -y' | ||
79 '-z+1/2, y+1/2, x' | ||
80 'z+1/2, -y+1/2, -x' | ||
81 'y+1/2, z+1/2, x' | ||
82 '-y+1/2, -z+1/2, -x' | ||
83 'x+1/2, z+1/2, -y' | ||
84 '-x+1/2, -z+1/2, y' | ||
85 '-y+1/2, z+1/2, -x' | ||
86 'y+1/2, -z+1/2, x' | ||
87 '-x+1/2, z+1/2, y' | ||
88 'x+1/2, -z+1/2, -y' | ||
89 '-y+1/2, -z+1/2, x' | ||
90 'y+1/2, z+1/2, -x' | ||
91 '-x+1/2, -z+1/2, -y' | ||
92 'x+1/2, z+1/2, y' | ||
93 'y+1/2, -z+1/2, -x' | ||
94 '-y+1/2, z+1/2, x' | ||
95 'x+1/2, -z+1/2, y' | ||
96 '-x+1/2, z+1/2, -y' | ||
97 'x+1/2, y, z+1/2' | ||
98 '-x+1/2, -y, -z+1/2' | ||
99 '-y+1/2, x, z+1/2' | ||
100 'y+1/2, -x, -z+1/2' | ||
101 '-x+1/2, -y, z+1/2' | ||
102 'x+1/2, y, -z+1/2' | ||
103 'y+1/2, -x, z+1/2' | ||
104 '-y+1/2, x, -z+1/2' | ||
105 'x+1/2, -y, -z+1/2' | ||
106 '-x+1/2, y, z+1/2' | ||
107 '-y+1/2, -x, -z+1/2' | ||
108 'y+1/2, x, z+1/2' | ||
109 '-x+1/2, y, -z+1/2' | ||
110 'x+1/2, -y, z+1/2' | ||
111 'y+1/2, x, -z+1/2' | ||
112 '-y+1/2, -x, z+1/2' | ||
113 'z+1/2, x, y+1/2' | ||
114 '-z+1/2, -x, -y+1/2' | ||
115 'z+1/2, -y, x+1/2' | ||
116 '-z+1/2, y, -x+1/2' | ||
117 'z+1/2, -x, -y+1/2' | ||
118 '-z+1/2, x, y+1/2' | ||
119 'z+1/2, y, -x+1/2' | ||
120 '-z+1/2, -y, x+1/2' | ||
121 '-z+1/2, x, -y+1/2' | ||
122 'z+1/2, -x, y+1/2' | ||
123 '-z+1/2, -y, -x+1/2' | ||
124 'z+1/2, y, x+1/2' | ||
125 '-z+1/2, -x, y+1/2' | ||
126 'z+1/2, x, -y+1/2' | ||
127 '-z+1/2, y, x+1/2' | ||
128 'z+1/2, -y, -x+1/2' | ||
129 'y+1/2, z, x+1/2' | ||
130 '-y+1/2, -z, -x+1/2' | ||
131 'x+1/2, z, -y+1/2' | ||
132 '-x+1/2, -z, y+1/2' | ||
133 '-y+1/2, z, -x+1/2' | ||
134 'y+1/2, -z, x+1/2' | ||
135 '-x+1/2, z, y+1/2' | ||
136 'x+1/2, -z, -y+1/2' | ||
137 '-y+1/2, -z, x+1/2' | ||
138 'y+1/2, z, -x+1/2' | ||
139 '-x+1/2, -z, -y+1/2' | ||
140 'x+1/2, z, y+1/2' | ||
141 'y+1/2, -z, -x+1/2' | ||
142 '-y+1/2, z, x+1/2' | ||
143 'x+1/2, -z, y+1/2' | ||
144 '-x+1/2, z, -y+1/2' | ||
145 'x, y+1/2, z+1/2' | ||
146 '-x, -y+1/2, -z+1/2' | ||
147 '-y, x+1/2, z+1/2' | ||
148 'y, -x+1/2, -z+1/2' | ||
149 '-x, -y+1/2, z+1/2' | ||
150 'x, y+1/2, -z+1/2' | ||
151 'y, -x+1/2, z+1/2' | ||
152 '-y, x+1/2, -z+1/2' | ||
153 'x, -y+1/2, -z+1/2' | ||
154 '-x, y+1/2, z+1/2' | ||
155 '-y, -x+1/2, -z+1/2' | ||
156 'y, x+1/2, z+1/2' | ||
157 '-x, y+1/2, -z+1/2' | ||
158 'x, -y+1/2, z+1/2' | ||
159 'y, x+1/2, -z+1/2' | ||
160 '-y, -x+1/2, z+1/2' | ||
161 'z, x+1/2, y+1/2' | ||
162 '-z, -x+1/2, -y+1/2' | ||
163 'z, -y+1/2, x+1/2' | ||
164 '-z, y+1/2, -x+1/2' | ||
165 'z, -x+1/2, -y+1/2' | ||
166 '-z, x+1/2, y+1/2' | ||
167 'z, y+1/2, -x+1/2' | ||
168 '-z, -y+1/2, x+1/2' | ||
169 '-z, x+1/2, -y+1/2' | ||
170 'z, -x+1/2, y+1/2' | ||
171 '-z, -y+1/2, -x+1/2' | ||
172 'z, y+1/2, x+1/2' | ||
173 '-z, -x+1/2, y+1/2' | ||
174 'z, x+1/2, -y+1/2' | ||
175 '-z, y+1/2, x+1/2' | ||
176 'z, -y+1/2, -x+1/2' | ||
177 'y, z+1/2, x+1/2' | ||
178 '-y, -z+1/2, -x+1/2' | ||
179 'x, z+1/2, -y+1/2' | ||
180 '-x, -z+1/2, y+1/2' | ||
181 '-y, z+1/2, -x+1/2' | ||
182 'y, -z+1/2, x+1/2' | ||
183 '-x, z+1/2, y+1/2' | ||
184 'x, -z+1/2, -y+1/2' | ||
185 '-y, -z+1/2, x+1/2' | ||
186 'y, z+1/2, -x+1/2' | ||
187 '-x, -z+1/2, -y+1/2' | ||
188 'x, z+1/2, y+1/2' | ||
189 'y, -z+1/2, -x+1/2' | ||
190 '-y, z+1/2, x+1/2' | ||
191 'x, -z+1/2, y+1/2' | ||
192 '-x, z+1/2, -y+1/2' | ||
loop_ | ||
_atom_site_type_symbol | ||
_atom_site_label | ||
_atom_site_symmetry_multiplicity | ||
_atom_site_fract_x | ||
_atom_site_fract_y | ||
_atom_site_fract_z | ||
_atom_site_occupancy | ||
Pt Pt0 4 0.00000000 0.00000000 0.00000000 1 |
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