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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 2 1 1 0.00000000 0.00000000 0.00000000 0.50000000 -0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.00000000 0.00000000 0.50000000 0.50000000 No title F normal 400.00000000 644.87300000 0.00010000 38 10 652 -1 -1 1080.00000000 0 0 0 0 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1.00000000 1.00000000 1.00000000 -1.00000000 F 0.00000000 0.00000000 1.00000000 F 0.00000000 0.00000000 0.00000000 F F F 180 -5 2 400.00000000 T F 0.00000000 0.00000004 0.30000000 4 0.40000000 0.40000000 1.00000000 0.10000000 1.60000000 1.00000000 4 F -45 100.00000000 1 1 5 F F 0 1.00000000 -100.00000000 -100.00000000 -100.00000000 0.00000000 64 96 160 128 192 320 F 0 -1 0 2 0.00000000 -0.02000000 0 0.50000000 -3.00000000 1.00000000 0.00010000 0.00010000 1 1 256 16.00000000 2 0.00001000 0 1.11000000 1.22000000 0.73000000 1.18000000 0.77000000 0.32000000 301 10.00000000 -10.00000000 0.00000000 1 F F F F F F F F 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 4 -1 T F F F F F 3 -1 F 28.08500000 72.61000000 16.00000000 26.98100000 12.01100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 T T F 0 F 0-- 1 F F F F F F -1.00000000 0 0 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1 1 1 F F F 0 0 F 0.00000000 0.00000000 0 F -0.84910000 0.12340000 1.00000000 0.00000000 0 21.11739726 1.00000000 F F F F 0 0.10000000 -1.00000000 0.00200000 -0.10000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 0.00000000 0.00000000 0.00000000 T F F F T 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F F F F T 0 -1 0 0 0 F F F F F F 2 F F F F F F -2.00000000 -2.00000000 -1.00000000 F -1 0.00000000 0 0 -1 -1 -1 180 1 3 4 0 -30.00000000 -30.00000000 -200.00000000 0 -0.10000000 F F F F F F F 1 1 1 2800 0 -1 -1 0.80000001 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 223 6 ionelementatomtypeSi 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Si 1Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2Ge 2O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3O 3Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4Al 4C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5C 5H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6H 6typeatomspertypeelementmassvalencepseudopotential 28Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 36Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007 37O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 24Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 24C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 74H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 12.47140000 0.00000000 0.00000000 -3.04885115 19.22970392 0.00000000 0.00000000 0.00000000 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