element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 12:45:56 -180.072668 0.360925 BFGS: 1 12:45:56 -180.076236 0.213456 BFGS: 2 12:45:56 -180.080046 0.183954 BFGS: 3 12:45:56 -180.082253 0.196419 BFGS: 4 12:45:56 -180.088809 0.200601 BFGS: 5 12:45:56 -180.095121 0.236102 BFGS: 6 12:45:57 -180.102188 0.192519 BFGS: 7 12:45:57 -180.106639 0.127134 BFGS: 8 12:45:57 -180.108847 0.093880 BFGS: 9 12:45:57 -180.109628 0.070149 BFGS: 10 12:45:57 -180.109869 0.037123 BFGS: 11 12:45:57 -180.109937 0.023867 BFGS: 12 12:45:58 -180.109957 0.009820 BFGS: 13 12:45:58 -180.109965 0.005842 BFGS: 14 12:45:58 -180.109970 0.004795 BFGS: 15 12:45:58 -180.109974 0.004865 BFGS: 16 12:45:58 -180.109978 0.004734 BFGS: 17 12:45:58 -180.109980 0.004561 BFGS: 18 12:45:58 -180.109983 0.004449 BFGS: 19 12:45:58 -180.109985 0.004163 BFGS: 20 12:45:58 -180.109989 0.007073 BFGS: 21 12:45:58 -180.109995 0.006595 BFGS: 22 12:45:58 -180.109999 0.003745 BFGS: 23 12:45:58 -180.110000 0.001206 BFGS: 24 12:45:58 -180.110000 0.000568 BFGS: 25 12:45:58 -180.110000 0.000499 BFGS: 26 12:45:58 -180.110000 0.000622 BFGS: 27 12:45:58 -180.110000 0.000620 BFGS: 28 12:45:58 -180.110000 0.000357 BFGS: 29 12:45:58 -180.110000 0.000120 BFGS: 30 12:45:58 -180.110000 0.000037 BFGS: 31 12:45:58 -180.110000 0.000013 BFGS: 32 12:45:58 -180.110000 0.000005 BFGS: 33 12:45:59 -180.110000 0.000003 BFGS: 34 12:45:59 -180.110000 0.000002 BFGS: 35 12:45:59 -180.110000 0.000001 BFGS: 36 12:46:00 -180.110000 0.000001 BFGS: 37 12:46:00 -180.110000 0.000000 BFGS: 38 12:46:00 -180.110000 0.000001 BFGS: 39 12:46:00 -180.110000 0.000000 BFGS: 40 12:46:00 -180.110000 0.000000 BFGS: 41 12:46:00 -180.110000 0.000000 BFGS: 42 12:46:00 -180.110000 0.000000 BFGS: 43 12:46:00 -180.110000 0.000000 BFGS: 44 12:46:01 -180.110000 0.000000 BFGS: 45 12:46:01 -180.110000 0.000000 BFGS: 46 12:46:01 -180.110000 0.000000 BFGS: 47 12:46:01 -180.110000 0.000000 BFGS: 48 12:46:01 -180.110000 0.000000 BFGS: 49 12:46:01 -180.110000 0.000000 BFGS: 50 12:46:01 -180.110000 0.000000 BFGS: 51 12:46:01 -180.110000 0.000000 BFGS: 52 12:46:01 -180.110000 0.000000 BFGS: 53 12:46:02 -180.110000 0.000000 BFGS: 54 12:46:02 -180.110000 0.000000 BFGS: 55 12:46:02 -180.110000 0.000000 BFGS: 56 12:46:02 -180.110000 0.000000 BFGS: 57 12:46:02 -180.110000 0.000000 BFGS: 58 12:46:02 -180.110000 0.000000 BFGS: 59 12:46:02 -180.110000 0.000000 BFGS: 60 12:46:02 -180.110000 0.000000 BFGS: 61 12:46:02 -180.110000 0.000000 BFGS: 62 12:46:03 -180.110000 0.000000 BFGS: 63 12:46:03 -180.110000 0.000000 BFGS: 64 12:46:03 -180.110000 0.000000 BFGS: 65 12:46:03 -180.110000 0.000000 BFGS: 66 12:46:03 -180.110000 0.000000 BFGS: 67 12:46:03 -180.110000 0.000000 BFGS: 68 12:46:03 -180.110000 0.000000 BFGS: 69 12:46:03 -180.110000 0.000000 BFGS: 70 12:46:03 -180.110000 0.000000 BFGS: 71 12:46:03 -180.110000 0.000000 BFGS: 72 12:46:03 -180.110000 0.000000 BFGS: 73 12:46:03 -180.110000 0.000000 BFGS: 74 12:46:03 -180.110000 0.000000 BFGS: 75 12:46:03 -180.110000 0.000000 BFGS: 76 12:46:03 -180.110000 0.000000 BFGS: 77 12:46:03 -180.110000 0.000000 BFGS: 78 12:46:03 -180.110000 0.000000 BFGS: 79 12:46:03 -180.110000 0.000000 BFGS: 80 12:46:03 -180.110000 0.000000 BFGS: 81 12:46:03 -180.110000 0.000000 BFGS: 82 12:46:04 -180.110000 0.000000 BFGS: 83 12:46:04 -180.110000 0.000000 BFGS: 84 12:46:04 -180.110000 0.000000 BFGS: 85 12:46:04 -180.110000 0.000000 BFGS: 86 12:46:04 -180.110000 0.000000 BFGS: 87 12:46:04 -180.110000 0.000000 BFGS: 88 12:46:04 -180.110000 0.000000 BFGS: 89 12:46:04 -180.110000 0.000000 BFGS: 90 12:46:04 -180.110000 0.000000 BFGS: 91 12:46:04 -180.110000 0.000000 BFGS: 92 12:46:04 -180.110000 0.000000 BFGS: 93 12:46:04 -180.110000 0.000000 BFGS: 94 12:46:04 -180.110000 0.000000 BFGS: 95 12:46:04 -180.110000 0.000000 BFGS: 96 12:46:04 -180.110000 0.000000 BFGS: 97 12:46:04 -180.110000 0.000000 BFGS: 98 12:46:04 -180.110000 0.000000 BFGS: 99 12:46:04 -180.110000 0.000000 BFGS: 100 12:46:04 -180.110000 0.000000 BFGS: 101 12:46:04 -180.110000 0.000000 BFGS: 102 12:46:04 -180.110000 0.000000 BFGS: 103 12:46:04 -180.110000 0.000000 BFGS: 104 12:46:04 -180.110000 0.000000 BFGS: 105 12:46:04 -180.110000 0.000000 BFGS: 106 12:46:04 -180.110000 0.000000 BFGS: 107 12:46:04 -180.110000 0.000000 BFGS: 108 12:46:04 -180.110000 0.000000 BFGS: 109 12:46:04 -180.110000 0.000000 BFGS: 110 12:46:04 -180.110000 0.000000 BFGS: 111 12:46:04 -180.110000 0.000000 BFGS: 112 12:46:04 -180.110000 0.000000 BFGS: 113 12:46:04 -180.110000 0.000000 BFGS: 114 12:46:05 -180.110000 0.000000 BFGS: 115 12:46:05 -180.110000 0.000000 BFGS: 116 12:46:05 -180.110000 0.000000 BFGS: 117 12:46:05 -180.110000 0.000000 BFGS: 118 12:46:05 -180.110000 0.000000 BFGS: 119 12:46:05 -180.110000 0.000000 BFGS: 120 12:46:05 -180.110000 0.000000 BFGS: 121 12:46:05 -180.110000 0.000000 BFGS: 122 12:46:06 -180.110000 0.000000 BFGS: 123 12:46:06 -180.110000 0.000000 BFGS: 124 12:46:06 -180.110000 0.000000 BFGS: 125 12:46:06 -180.110000 0.000000 BFGS: 126 12:46:06 -180.110000 0.000000 BFGS: 127 12:46:06 -180.110000 0.000000 BFGS: 128 12:46:06 -180.110000 0.000000 BFGS: 129 12:46:07 -180.110000 0.000000 BFGS: 130 12:46:07 -180.110000 0.000000 BFGS: 131 12:46:07 -180.110000 0.000000 BFGS: 132 12:46:07 -180.110000 0.000000 BFGS: 133 12:46:07 -180.110000 0.000000 BFGS: 134 12:46:07 -180.110000 0.000000 BFGS: 135 12:46:08 -180.110000 0.000000 BFGS: 136 12:46:08 -180.110000 0.000000 BFGS: 137 12:46:08 -180.110000 0.000000 BFGS: 138 12:46:08 -180.110000 0.000000 BFGS: 139 12:46:08 -180.110000 0.000000 BFGS: 140 12:46:08 -180.110000 0.000000 BFGS: 141 12:46:08 -180.110000 0.000000 BFGS: 142 12:46:08 -180.110000 0.000000 BFGS: 143 12:46:08 -180.110000 0.000000 BFGS: 144 12:46:08 -180.110000 0.000000 BFGS: 145 12:46:09 -180.110000 0.000000 BFGS: 146 12:46:09 -180.110000 0.000000 BFGS: 147 12:46:09 -180.110000 0.000000 BFGS: 148 12:46:09 -180.110000 0.000000 BFGS: 149 12:46:09 -180.110000 0.000000 BFGS: 150 12:46:09 -180.110000 0.000000 BFGS: 151 12:46:09 -180.110000 0.000000 BFGS: 152 12:46:09 -180.110000 0.000000 BFGS: 153 12:46:09 -180.110000 0.000000 BFGS: 154 12:46:09 -180.110000 0.000000 BFGS: 155 12:46:09 -180.110000 0.000000 BFGS: 156 12:46:09 -180.110000 0.000000 BFGS: 157 12:46:09 -180.110000 0.000000 BFGS: 158 12:46:09 -180.110000 0.000000 BFGS: 159 12:46:09 -180.110000 0.000000 BFGS: 160 12:46:09 -180.110000 0.000000 BFGS: 161 12:46:09 -180.110000 0.000000 BFGS: 162 12:46:09 -180.110000 0.000000 BFGS: 163 12:46:09 -180.110000 0.000000 BFGS: 164 12:46:09 -180.110000 0.000000 BFGS: 165 12:46:09 -180.110000 0.000000 BFGS: 166 12:46:09 -180.110000 0.000000 BFGS: 167 12:46:09 -180.110000 0.000000 BFGS: 168 12:46:09 -180.110000 0.000000 BFGS: 169 12:46:10 -180.110000 0.000000 BFGS: 170 12:46:10 -180.110000 0.000000 BFGS: 171 12:46:10 -180.110000 0.000000 BFGS: 172 12:46:10 -180.110000 0.000000 BFGS: 173 12:46:10 -180.110000 0.000000 BFGS: 174 12:46:10 -180.110000 0.000000 BFGS: 175 12:46:10 -180.110000 0.000000 BFGS: 176 12:46:10 -180.110000 0.000000 BFGS: 177 12:46:10 -180.110000 0.000000 BFGS: 178 12:46:10 -180.110000 0.000000 BFGS: 179 12:46:10 -180.110000 0.000000 BFGS: 180 12:46:10 -180.110000 0.000000 BFGS: 181 12:46:10 -180.110000 0.000000 BFGS: 182 12:46:10 -180.110000 0.000000 BFGS: 183 12:46:10 -180.110000 0.000000 BFGS: 184 12:46:10 -180.110000 0.000000 BFGS: 185 12:46:10 -180.110000 0.000000 BFGS: 186 12:46:10 -180.110000 0.000000 BFGS: 187 12:46:10 -180.110000 0.000000 BFGS: 188 12:46:10 -180.110000 0.000000 BFGS: 189 12:46:10 -180.110000 0.000000 BFGS: 190 12:46:10 -180.110000 0.000000 BFGS: 191 12:46:11 -180.110000 0.000000 BFGS: 192 12:46:11 -180.110000 0.000000 BFGS: 193 12:46:11 -180.110000 0.000000 BFGS: 194 12:46:11 -180.110000 0.000000 BFGS: 195 12:46:11 -180.110000 0.000000 BFGS: 196 12:46:11 -180.110000 0.000000 BFGS: 197 12:46:11 -180.110000 0.000000 BFGS: 198 12:46:11 -180.110000 0.000000 BFGS: 199 12:46:11 -180.110000 0.000000 BFGS: 200 12:46:11 -180.110000 0.000000 BFGS: 201 12:46:11 -180.110000 0.000000 BFGS: 202 12:46:11 -180.110000 0.000000 BFGS: 203 12:46:11 -180.110000 0.000000 BFGS: 204 12:46:11 -180.110000 0.000000 BFGS: 205 12:46:11 -180.110000 0.000000 BFGS: 206 12:46:11 -180.110000 0.000000 BFGS: 207 12:46:12 -180.110000 0.000000 BFGS: 208 12:46:12 -180.110000 0.000000 BFGS: 209 12:46:12 -180.110000 0.000000 BFGS: 210 12:46:12 -180.110000 0.000000 BFGS: 211 12:46:12 -180.110000 0.000000 BFGS: 212 12:46:12 -180.110000 0.000000 BFGS: 213 12:46:12 -180.110000 0.000000 BFGS: 214 12:46:12 -180.110000 0.000000 BFGS: 215 12:46:12 -180.110000 0.000000 BFGS: 216 12:46:12 -180.110000 0.000000 BFGS: 217 12:46:12 -180.110000 0.000000 BFGS: 218 12:46:12 -180.110000 0.000000 BFGS: 219 12:46:12 -180.110000 0.000000 BFGS: 220 12:46:12 -180.110000 0.000000 BFGS: 221 12:46:12 -180.110000 0.000000 BFGS: 222 12:46:12 -180.110000 0.000000 BFGS: 223 12:46:12 -180.110000 0.000000 BFGS: 224 12:46:12 -180.110000 0.000000 BFGS: 225 12:46:13 -180.110000 0.000000 BFGS: 226 12:46:13 -180.110000 0.000000 BFGS: 227 12:46:13 -180.110000 0.000000 BFGS: 228 12:46:13 -180.110000 0.000000 BFGS: 229 12:46:13 -180.110000 0.000000 BFGS: 230 12:46:13 -180.110000 0.000000 BFGS: 231 12:46:13 -180.110000 0.000000 BFGS: 232 12:46:13 -180.110000 0.000000 BFGS: 233 12:46:14 -180.110000 0.000000 BFGS: 234 12:46:14 -180.110000 0.000000 BFGS: 235 12:46:14 -180.110000 0.000000 BFGS: 236 12:46:14 -180.110000 0.000000 BFGS: 237 12:46:14 -180.110000 0.000000 BFGS: 238 12:46:14 -180.110000 0.000000 BFGS: 239 12:46:14 -180.110000 0.000000 BFGS: 240 12:46:14 -180.110000 0.000000 BFGS: 241 12:46:14 -180.110000 0.000000 BFGS: 242 12:46:14 -180.110000 0.000000 BFGS: 243 12:46:15 -180.110000 0.000000 BFGS: 244 12:46:15 -180.110000 0.000000 BFGS: 245 12:46:15 -180.110000 0.000000 BFGS: 246 12:46:15 -180.110000 0.000000 BFGS: 247 12:46:15 -180.110000 0.000000 BFGS: 248 12:46:15 -180.110000 0.000000 BFGS: 249 12:46:15 -180.110000 0.000000 BFGS: 250 12:46:15 -180.110000 0.000000 BFGS: 251 12:46:15 -180.110000 0.000000 BFGS: 252 12:46:15 -180.110000 0.000000 BFGS: 253 12:46:15 -180.110000 0.000000 BFGS: 254 12:46:15 -180.110000 0.000000 BFGS: 255 12:46:15 -180.110000 0.000000 BFGS: 256 12:46:15 -180.110000 0.000000 BFGS: 257 12:46:15 -180.110000 0.000000 BFGS: 258 12:46:16 -180.110000 0.000000 BFGS: 259 12:46:16 -180.110000 0.000000 BFGS: 260 12:46:16 -180.110000 0.000000 BFGS: 261 12:46:16 -180.110000 0.000000 BFGS: 262 12:46:16 -180.110000 0.000000 BFGS: 263 12:46:16 -180.110000 0.000000 BFGS: 264 12:46:16 -180.110000 0.000000 BFGS: 265 12:46:16 -180.110000 0.000000 BFGS: 266 12:46:16 -180.110000 0.000000 BFGS: 267 12:46:16 -180.110000 0.000000 BFGS: 268 12:46:16 -180.110000 0.000000 BFGS: 269 12:46:17 -180.110000 0.000000 BFGS: 270 12:46:17 -180.110000 0.000000 BFGS: 271 12:46:17 -180.110000 0.000000 BFGS: 272 12:46:17 -180.110000 0.000000 BFGS: 273 12:46:17 -180.110000 0.000000 BFGS: 274 12:46:17 -180.110000 0.000000 BFGS: 275 12:46:17 -180.110000 0.000000 BFGS: 276 12:46:17 -180.110000 0.000000 BFGS: 277 12:46:17 -180.110000 0.000000 BFGS: 278 12:46:17 -180.110000 0.000000 BFGS: 279 12:46:17 -180.110000 0.000000 BFGS: 280 12:46:17 -180.110000 0.000000 BFGS: 281 12:46:17 -180.110000 0.000000 BFGS: 282 12:46:17 -180.110000 0.000000 Minimization converged after 282 steps. Maximum force component: 1.0038736619755184e-08 eV/Angstrom Maximum stress component: 1.0346692261572423e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.24328043e-37 1.25000001e-01] [3.43832406e-35 0.00000000e+00 3.39285715e-01] [8.10947609e-37 2.51560000e-36 5.53571429e-01] [0.00000000e+00 0.00000000e+00 9.82142858e-01] [0.00000000e+00 0.00000000e+00 7.67857143e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714294e-02] [3.33333333e-01 6.66666667e-01 2.67857144e-01] [3.33333333e-01 6.66666667e-01 4.10714287e-01] [3.33333333e-01 6.66666667e-01 6.96428572e-01] [6.66666667e-01 3.33333333e-01 4.82142858e-01] [6.66666667e-01 3.33333333e-01 6.25000001e-01] [6.66666667e-01 3.33333333e-01 9.10714286e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [0.00000000e+00 8.08320301e-36 9.28571429e-01] [0.00000000e+00 0.00000000e+00 7.14285715e-01] [0.00000000e+00 6.46574507e-38 5.00000001e-01] [0.00000000e+00 0.00000000e+00 2.85714287e-01] [0.00000000e+00 3.25972820e-36 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.52359952e-10] [3.33333333e-01 6.66666667e-01 2.14285715e-01] [3.33333333e-01 6.66666667e-01 3.57142858e-01] [3.33333333e-01 6.66666667e-01 6.42857143e-01] [3.33333333e-01 6.66666667e-01 7.85714286e-01] [6.66666667e-01 3.33333333e-01 1.42857144e-01] [6.66666667e-01 3.33333333e-01 4.28571429e-01] [6.66666667e-01 3.33333333e-01 5.71428572e-01] [6.66666667e-01 3.33333333e-01 8.57142858e-01]] cellpar = Cell([[3.0827644885242926, 1.595159383081695e-19, 2.8845903099282425e-38], [-1.5413822442621463, 2.66975236094658, 5.680493476229849e-38], [3.2980527053059384e-37, 4.502687577738234e-37, 35.23893330593893]]) forces = [[-2.20546221e-47 -3.01102141e-47 -2.35648556e-09] [-5.71597412e-47 -7.80377027e-47 -6.10738665e-09] [ 4.24048983e-48 5.78935589e-48 4.53086568e-10] [ 3.90675229e-48 5.33371859e-48 4.17427481e-10] [ 5.46153856e-47 7.45640049e-47 5.83552812e-09] [ 7.10709496e-47 9.70300692e-47 7.59376723e-09] [-1.74740673e-47 -2.38565824e-47 -1.86706384e-09] [-9.39537022e-47 -1.28270894e-46 -1.00387366e-08] [-1.81228012e-47 -2.47422704e-47 -1.93637956e-09] [ 5.28137597e-47 7.21043237e-47 5.64302854e-09] [-1.19628097e-47 -1.63323026e-47 -1.27819866e-09] [ 4.47342660e-47 6.10737432e-47 4.77975326e-09] [ 6.87589733e-47 9.38736287e-47 7.34673788e-09] [-5.47543119e-47 -7.47536750e-47 -5.85037208e-09] [ 7.59960120e-32 2.39976023e-47 1.87779259e-09] [-2.59399721e-29 2.24646748e-29 6.15148710e-09] [-2.02656032e-31 -3.37263378e-47 -2.63866995e-09] [-6.72017712e-47 -9.17476485e-47 -7.18035442e-09] [-2.37988404e-47 -3.24915192e-47 -2.54285126e-09] [-2.59399721e-29 2.24646748e-29 -1.68922787e-09] [-7.82465537e-47 -1.06826609e-46 -8.36046399e-09] [-4.41597036e-47 -6.02893182e-47 -4.71836259e-09] [ 6.89057628e-47 9.40740340e-47 7.36242201e-09] [ 5.11519798e-47 6.98355680e-47 5.46547119e-09] [-3.66106820e-47 -4.99829680e-47 -3.91176702e-09] [-4.34648854e-47 -5.93407131e-47 -4.64412286e-09] [ 3.24249651e-30 -2.80808435e-30 4.69775763e-09] [ 7.01576518e-47 9.57831834e-47 7.49618345e-09]] stress = [-1.03466923e-11 -1.03466923e-11 4.04148855e-12 -2.46037495e-45 -8.52248312e-46 -2.62749683e-28] energy per atom = -6.432499999995341 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0