1&maincard
2 ntypes=4
3 perub={n1*a-0.5},{n2*a-0.5},{n3*a/cos(3.14159265/180.0*theta)-0.5}
4 perlb=-0.5,-0.5,-0.5
5 ilatseed=0
6 amass={amass1},{amass2},{amass3},{amass4},{amass5}
7 ielement={ielement1},{ielement2},{ielement3},{ielement4},{ielement5}
8&end
9
10&latcard
11 lattype='sc'
12 alat={a},{a},{a/cos(3.14159265/180.0*theta)}
13 xrot=1.0 0.0 0.0
14 yrot=0.0 1.0 0.0
15 zrot=0.0,0.0,1.0
16 xbound=-0.5,{n1*a-0.5}
17 ybound=-0.5,{n2*a-0.5}
18 zbound=-0.5,{n3*a/cos(3.14159265/180.0*theta)-0.5}
19 periodicity=1.0,1.0,1.0
20 strain=0.0,0.0,0.0
21 delx=0.0,0.0,0.0
22&end
23&subcard
24 rcell=0.250000,0.250000,0.250000
25 ccell=1.0,0.0,0.0,0.0,0.0
26&end
27&subcard
28 rcell=0.000000,0.000000,0.000000
29 ccell=0.0,1.0,0.0,0.0,0.0
30&end
31&subcard
32 rcell=0.250000,{0.5*tan(3.14159265/180.0*theta)},0.000000
33 ccell=0.0,0.0,0.0,1.0,0.0
34&end
35&subcard
36 rcell={1.0-0.5*tan(3.14159265/180.0*theta)},0.250000,0.000000
37 ccell=0.0,0.0,0.0,1.0,0.0
38&end
39&subcard
40 rcell=0.000000,0.000000,0.250000
41 ccell=0.0,0.0,0.0,1.0,0.0
42&end
43&subcard
44 rcell=0.750000,0.250000,0.250000
45 ccell=1.0,0.0,0.0,0.0,0.0
46&end
47&subcard
48 rcell=0.500000,0.000000,0.000000
49 ccell=0.0,0.0,1.0,0.0,0.0
50&end
51&subcard
52 rcell=0.750000,{1.0-0.5*tan(3.14159265/180.0*theta)},0.000000
53 ccell=0.0,0.0,0.0,1.0,0.0
54&end
55&subcard
56 rcell={0.5+0.5*tan(3.14159265/180.0*theta)},0.250000,0.000000
57 ccell=0.0,0.0,0.0,1.0,0.0
58&end
59&subcard
60 rcell=0.500000,0.000000,0.250000
61 ccell=0.0,0.0,0.0,1.0,0.0
62&end
63&subcard
64 rcell=0.750000,0.750000,0.250000
65 ccell=1.0,0.0,0.0,0.0,0.0
66&end
67&subcard
68 rcell=0.500000,0.500000,0.000000
69 ccell=0.0,1.0,0.0,0.0,0.0
70&end
71&subcard
72 rcell=0.750000,{0.5+0.5*tan(3.14159265/180.0*theta)},0.000000
73 ccell=0.0,0.0,0.0,1.0,0.0
74&end
75&subcard
76 rcell={0.5-0.5*tan(3.14159265/180.0*theta)},0.750000,0.000000
77 ccell=0.0,0.0,0.0,1.0,0.0
78&end
79
80&subcard
81 rcell=0.500000,0.500000,0.250000
82 ccell=0.0,0.0,0.0,1.0,0.0
83&end
84&subcard
85 rcell=0.250000,0.750000,0.250000
86 ccell=1.0,0.0,0.0,0.0,0.0
87&end
88&subcard
89 rcell=0.000000,0.500000,0.000000
90 ccell=0.0,0.0,1.0,0.0,0.0
91&end
92&subcard
93 rcell=0.250000,{0.5-0.5*tan(3.14159265/180.0*theta)},0.000000
94 ccell=0.0,0.0,0.0,1.0,0.0
95&end
96&subcard
97 rcell={0.5*tan(3.14159265/180.0*theta)},0.750000,0.000000
98 ccell=0.0,0.0,0.0,1.0,0.0
99&end
100&subcard
101 rcell=0.000000,0.500000,0.250000
102 ccell=0.0,0.0,0.0,1.0,0.0
103&end
104&subcard
105 rcell=0.250000,0.250000,0.750000
106 ccell=1.0,0.0,0.0,0.0,0.0
107&end
108&subcard
109 rcell=0.000000,0.000000,0.500000
110 ccell=0.0,0.0,1.0,0.0,0.0
111&end
112&subcard
113 rcell=0.250000,{0.5*tan(3.14159265/180.0*theta)},0.500000
114 ccell=0.0,0.0,0.0,1.0,0.0
115&end
116&subcard
117 rcell={1.0-0.5*tan(3.14159265/180.0*theta)},0.250000,0.500000
118 ccell=0.0,0.0,0.0,1.0,0.0
119&end
120&subcard
121 rcell=0.000000,0.000000,0.750000
122 ccell=0.0,0.0,0.0,1.0,0.0
123&end
124&subcard
125 rcell=0.750000,0.250000,0.750000
126 ccell=1.0,0.0,0.0,0.0,0.0
127&end
128&subcard
129 rcell=0.500000,0.000000,0.500000
130 ccell=0.0,1.0,0.0,0.0,0.0
131&end
132&subcard
133 rcell=0.750000,{1.0-0.5*tan(3.14159265/180.0*theta)},0.500000
134 ccell=0.0,0.0,0.0,1.0,0.0
135&end
136&subcard
137 rcell={0.5+0.5*tan(3.14159265/180.0*theta)},0.250000,0.500000
138 ccell=0.0,0.0,0.0,1.0,0.0
139&end
140&subcard
141 rcell=0.500000,0.000000,0.750000
142 ccell=0.0,0.0,0.0,1.0,0.0
143&end
144&subcard
145 rcell=0.750000,0.750000,0.750000
146 ccell=1.0,0.0,0.0,0.0,0.0
147&end
148&subcard
149 rcell=0.500000,0.500000,0.500000
150 ccell=0.0,0.0,1.0,0.0,0.0
151&end
152&subcard
153 rcell=0.750000,{0.5+0.5*tan(3.14159265/180.0*theta)},0.500000
154 ccell=0.0,0.0,0.0,1.0,0.0
155&end
156&subcard
157 rcell={0.5-0.5*tan(3.14159265/180.0*theta)},0.750000,0.500000
158 ccell=0.0,0.0,0.0,1.0,0.0
159&end
160&subcard
161 rcell=0.500000,0.500000,0.750000
162 ccell=0.0,0.0,0.0,1.0,0.0
163&end
164&subcard
165 rcell=0.250000,0.750000,0.750000
166 ccell=1.0,0.0,0.0,0.0,0.0
167&end
168&subcard
169 rcell=0.000000,0.500000,0.500000
170 ccell=0.0,1.0,0.0,0.0,0.0
171&end
172&subcard
173 rcell=0.250000,{0.5-0.5*tan(3.14159265/180.0*theta)},0.500000
174 ccell=0.0,0.0,0.0,1.0,0.0
175&end
176&subcard
177 rcell={0.5*tan(3.14159265/180.0*theta)},0.750000,0.500000
178 ccell=0.0,0.0,0.0,1.0,0.0
179&end
180&subcard
181 rcell=0.000000,0.500000,0.750000
182 ccell=0.0,0.0,0.0,1.0,0.0
183&end
184&subcard
185&end
186
187&defcard
188&end
189
190&latcard
191&end
192
193&hitcard
194&end
195
196&disturbcard
197 dismax=0.0
198 strain=0.0,0.0,0.0
199&end
200
201&shiftcard
202 mode=0
203&end
204
205&velcard
206&end
207
208&filecard
209 dynamo="none"
210 paradyn="none"
211 lammps="r0.lmp"
212 xyz="none"
213&end
214