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