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: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== 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 11:38:21 -179.221285 0.978198 BFGS: 1 11:38:21 -179.260758 0.944427 BFGS: 2 11:38:21 -179.387851 0.857200 BFGS: 3 11:38:21 -179.503354 0.797430 BFGS: 4 11:38:21 -179.610297 0.733217 BFGS: 5 11:38:21 -179.709027 0.665822 BFGS: 6 11:38:21 -179.799153 0.595893 BFGS: 7 11:38:21 -179.880094 0.523798 BFGS: 8 11:38:21 -179.951266 0.449763 BFGS: 9 11:38:21 -180.012136 0.373925 BFGS: 10 11:38:21 -180.062231 0.306006 BFGS: 11 11:38:21 -180.101122 0.245892 BFGS: 12 11:38:21 -180.128414 0.176778 BFGS: 13 11:38:21 -180.143721 0.097526 BFGS: 14 11:38:21 -180.147118 0.028241 BFGS: 15 11:38:21 -180.147201 0.020281 BFGS: 16 11:38:21 -180.147328 0.007942 BFGS: 17 11:38:21 -180.147331 0.007649 BFGS: 18 11:38:21 -180.147340 0.006123 BFGS: 19 11:38:21 -180.147342 0.005765 BFGS: 20 11:38:21 -180.147351 0.004909 BFGS: 21 11:38:21 -180.147356 0.004388 BFGS: 22 11:38:21 -180.147361 0.005228 BFGS: 23 11:38:21 -180.147365 0.004856 BFGS: 24 11:38:21 -180.147369 0.004337 BFGS: 25 11:38:21 -180.147372 0.002538 BFGS: 26 11:38:21 -180.147373 0.002168 BFGS: 27 11:38:21 -180.147374 0.001375 BFGS: 28 11:38:21 -180.147374 0.000533 BFGS: 29 11:38:21 -180.147374 0.000276 BFGS: 30 11:38:21 -180.147374 0.000283 BFGS: 31 11:38:21 -180.147374 0.000334 BFGS: 32 11:38:21 -180.147374 0.000297 BFGS: 33 11:38:21 -180.147374 0.000148 BFGS: 34 11:38:21 -180.147374 0.000053 BFGS: 35 11:38:21 -180.147374 0.000021 BFGS: 36 11:38:21 -180.147374 0.000007 BFGS: 37 11:38:22 -180.147374 0.000002 BFGS: 38 11:38:22 -180.147374 0.000001 BFGS: 39 11:38:22 -180.147374 0.000001 BFGS: 40 11:38:22 -180.147374 0.000001 BFGS: 41 11:38:22 -180.147374 0.000000 BFGS: 42 11:38:22 -180.147374 0.000000 BFGS: 43 11:38:22 -180.147374 0.000000 BFGS: 44 11:38:22 -180.147374 0.000000 BFGS: 45 11:38:22 -180.147374 0.000000 BFGS: 46 11:38:22 -180.147374 0.000000 BFGS: 47 11:38:22 -180.147374 0.000000 BFGS: 48 11:38:22 -180.147374 0.000000 BFGS: 49 11:38:22 -180.147374 0.000000 BFGS: 50 11:38:22 -180.147374 0.000000 BFGS: 51 11:38:22 -180.147374 0.000000 BFGS: 52 11:38:22 -180.147374 0.000000 BFGS: 53 11:38:22 -180.147374 0.000000 BFGS: 54 11:38:22 -180.147374 0.000000 BFGS: 55 11:38:22 -180.147374 0.000000 BFGS: 56 11:38:22 -180.147374 0.000000 BFGS: 57 11:38:22 -180.147374 0.000000 BFGS: 58 11:38:22 -180.147374 0.000000 BFGS: 59 11:38:22 -180.147374 0.000000 BFGS: 60 11:38:22 -180.147374 0.000000 BFGS: 61 11:38:22 -180.147374 0.000000 BFGS: 62 11:38:22 -180.147374 0.000000 BFGS: 63 11:38:22 -180.147374 0.000000 BFGS: 64 11:38:22 -180.147374 0.000000 BFGS: 65 11:38:22 -180.147374 0.000000 BFGS: 66 11:38:22 -180.147374 0.000000 BFGS: 67 11:38:22 -180.147374 0.000000 BFGS: 68 11:38:22 -180.147374 0.000000 BFGS: 69 11:38:22 -180.147374 0.000000 BFGS: 70 11:38:22 -180.147374 0.000000 BFGS: 71 11:38:22 -180.147374 0.000000 BFGS: 72 11:38:22 -180.147374 0.000000 BFGS: 73 11:38:22 -180.147374 0.000000 BFGS: 74 11:38:22 -180.147374 0.000000 BFGS: 75 11:38:22 -180.147374 0.000000 BFGS: 76 11:38:22 -180.147374 0.000000 BFGS: 77 11:38:22 -180.147374 0.000000 BFGS: 78 11:38:22 -180.147374 0.000000 BFGS: 79 11:38:22 -180.147374 0.000000 BFGS: 80 11:38:22 -180.147374 0.000000 BFGS: 81 11:38:22 -180.147374 0.000000 BFGS: 82 11:38:22 -180.147374 0.000000 BFGS: 83 11:38:22 -180.147374 0.000000 BFGS: 84 11:38:22 -180.147374 0.000000 BFGS: 85 11:38:22 -180.147374 0.000000 BFGS: 86 11:38:22 -180.147374 0.000000 BFGS: 87 11:38:22 -180.147374 0.000000 BFGS: 88 11:38:22 -180.147374 0.000000 BFGS: 89 11:38:22 -180.147374 0.000000 BFGS: 90 11:38:22 -180.147374 0.000000 BFGS: 91 11:38:22 -180.147374 0.000000 BFGS: 92 11:38:22 -180.147374 0.000000 BFGS: 93 11:38:22 -180.147374 0.000000 BFGS: 94 11:38:22 -180.147374 0.000000 BFGS: 95 11:38:22 -180.147374 0.000000 BFGS: 96 11:38:22 -180.147374 0.000000 BFGS: 97 11:38:22 -180.147374 0.000000 BFGS: 98 11:38:22 -180.147374 0.000000 BFGS: 99 11:38:22 -180.147374 0.000000 BFGS: 100 11:38:22 -180.147374 0.000000 BFGS: 101 11:38:22 -180.147374 0.000000 BFGS: 102 11:38:22 -180.147374 0.000000 BFGS: 103 11:38:22 -180.147374 0.000000 BFGS: 104 11:38:22 -180.147374 0.000000 BFGS: 105 11:38:22 -180.147374 0.000000 BFGS: 106 11:38:22 -180.147374 0.000000 BFGS: 107 11:38:22 -180.147374 0.000000 BFGS: 108 11:38:22 -180.147374 0.000000 BFGS: 109 11:38:22 -180.147374 0.000000 BFGS: 110 11:38:22 -180.147374 0.000000 BFGS: 111 11:38:22 -180.147374 0.000000 BFGS: 112 11:38:22 -180.147374 0.000000 BFGS: 113 11:38:22 -180.147374 0.000000 BFGS: 114 11:38:22 -180.147374 0.000000 BFGS: 115 11:38:22 -180.147374 0.000000 BFGS: 116 11:38:22 -180.147374 0.000000 BFGS: 117 11:38:22 -180.147374 0.000000 BFGS: 118 11:38:22 -180.147374 0.000000 BFGS: 119 11:38:22 -180.147374 0.000000 BFGS: 120 11:38:22 -180.147374 0.000000 BFGS: 121 11:38:22 -180.147374 0.000000 BFGS: 122 11:38:22 -180.147374 0.000000 BFGS: 123 11:38:22 -180.147374 0.000000 BFGS: 124 11:38:22 -180.147374 0.000000 BFGS: 125 11:38:22 -180.147374 0.000000 BFGS: 126 11:38:22 -180.147374 0.000000 BFGS: 127 11:38:22 -180.147374 0.000000 BFGS: 128 11:38:22 -180.147374 0.000000 BFGS: 129 11:38:22 -180.147374 0.000000 BFGS: 130 11:38:22 -180.147374 0.000000 BFGS: 131 11:38:22 -180.147374 0.000000 BFGS: 132 11:38:22 -180.147374 0.000000 BFGS: 133 11:38:22 -180.147374 0.000000 BFGS: 134 11:38:22 -180.147374 0.000000 BFGS: 135 11:38:22 -180.147374 0.000000 BFGS: 136 11:38:22 -180.147374 0.000000 BFGS: 137 11:38:22 -180.147374 0.000000 BFGS: 138 11:38:22 -180.147374 0.000000 BFGS: 139 11:38:22 -180.147374 0.000000 BFGS: 140 11:38:22 -180.147374 0.000000 BFGS: 141 11:38:22 -180.147374 0.000000 BFGS: 142 11:38:22 -180.147374 0.000000 BFGS: 143 11:38:22 -180.147374 0.000000 BFGS: 144 11:38:22 -180.147374 0.000000 BFGS: 145 11:38:22 -180.147374 0.000000 BFGS: 146 11:38:22 -180.147374 0.000000 BFGS: 147 11:38:22 -180.147374 0.000000 BFGS: 148 11:38:22 -180.147374 0.000000 BFGS: 149 11:38:22 -180.147374 0.000000 BFGS: 150 11:38:22 -180.147374 0.000000 BFGS: 151 11:38:22 -180.147374 0.000000 BFGS: 152 11:38:22 -180.147374 0.000000 BFGS: 153 11:38:23 -180.147374 0.000000 BFGS: 154 11:38:23 -180.147374 0.000000 BFGS: 155 11:38:23 -180.147374 0.000000 BFGS: 156 11:38:23 -180.147374 0.000000 BFGS: 157 11:38:23 -180.147374 0.000000 BFGS: 158 11:38:23 -180.147374 0.000000 BFGS: 159 11:38:23 -180.147374 0.000000 BFGS: 160 11:38:23 -180.147374 0.000000 BFGS: 161 11:38:23 -180.147374 0.000000 BFGS: 162 11:38:23 -180.147374 0.000000 BFGS: 163 11:38:23 -180.147374 0.000000 BFGS: 164 11:38:23 -180.147374 0.000000 BFGS: 165 11:38:23 -180.147374 0.000000 BFGS: 166 11:38:23 -180.147374 0.000000 BFGS: 167 11:38:23 -180.147374 0.000000 BFGS: 168 11:38:23 -180.147374 0.000000 BFGS: 169 11:38:23 -180.147374 0.000000 BFGS: 170 11:38:23 -180.147374 0.000000 BFGS: 171 11:38:23 -180.147374 0.000000 BFGS: 172 11:38:23 -180.147374 0.000000 BFGS: 173 11:38:23 -180.147374 0.000000 BFGS: 174 11:38:23 -180.147374 0.000000 BFGS: 175 11:38:23 -180.147374 0.000000 BFGS: 176 11:38:23 -180.147374 0.000000 BFGS: 177 11:38:23 -180.147374 0.000000 BFGS: 178 11:38:23 -180.147374 0.000000 BFGS: 179 11:38:23 -180.147374 0.000000 BFGS: 180 11:38:23 -180.147374 0.000000 BFGS: 181 11:38:23 -180.147374 0.000000 BFGS: 182 11:38:23 -180.147374 0.000000 BFGS: 183 11:38:23 -180.147374 0.000000 BFGS: 184 11:38:23 -180.147374 0.000000 BFGS: 185 11:38:23 -180.147374 0.000000 BFGS: 186 11:38:23 -180.147374 0.000000 BFGS: 187 11:38:23 -180.147374 0.000000 BFGS: 188 11:38:23 -180.147374 0.000000 BFGS: 189 11:38:23 -180.147374 0.000000 BFGS: 190 11:38:23 -180.147374 0.000000 BFGS: 191 11:38:23 -180.147374 0.000000 BFGS: 192 11:38:23 -180.147374 0.000000 BFGS: 193 11:38:23 -180.147374 0.000000 BFGS: 194 11:38:23 -180.147374 0.000000 BFGS: 195 11:38:23 -180.147374 0.000000 BFGS: 196 11:38:23 -180.147374 0.000000 BFGS: 197 11:38:23 -180.147374 0.000000 BFGS: 198 11:38:23 -180.147374 0.000000 BFGS: 199 11:38:23 -180.147374 0.000000 BFGS: 200 11:38:23 -180.147374 0.000000 BFGS: 201 11:38:23 -180.147374 0.000000 BFGS: 202 11:38:23 -180.147374 0.000000 BFGS: 203 11:38:23 -180.147374 0.000000 BFGS: 204 11:38:23 -180.147374 0.000000 BFGS: 205 11:38:23 -180.147374 0.000000 BFGS: 206 11:38:23 -180.147374 0.000000 BFGS: 207 11:38:23 -180.147374 0.000000 BFGS: 208 11:38:24 -180.147374 0.000000 BFGS: 209 11:38:24 -180.147374 0.000000 BFGS: 210 11:38:24 -180.147374 0.000000 BFGS: 211 11:38:24 -180.147374 0.000000 BFGS: 212 11:38:24 -180.147374 0.000000 BFGS: 213 11:38:24 -180.147374 0.000000 BFGS: 214 11:38:24 -180.147374 0.000000 BFGS: 215 11:38:24 -180.147374 0.000000 BFGS: 216 11:38:24 -180.147374 0.000000 BFGS: 217 11:38:24 -180.147374 0.000000 BFGS: 218 11:38:24 -180.147374 0.000000 BFGS: 219 11:38:24 -180.147374 0.000000 BFGS: 220 11:38:24 -180.147374 0.000000 BFGS: 221 11:38:24 -180.147374 0.000000 BFGS: 222 11:38:24 -180.147374 0.000000 BFGS: 223 11:38:24 -180.147374 0.000000 BFGS: 224 11:38:24 -180.147374 0.000000 BFGS: 225 11:38:24 -180.147374 0.000000 BFGS: 226 11:38:24 -180.147374 0.000000 BFGS: 227 11:38:24 -180.147374 0.000000 BFGS: 228 11:38:24 -180.147374 0.000000 BFGS: 229 11:38:24 -180.147374 0.000000 BFGS: 230 11:38:24 -180.147374 0.000000 BFGS: 231 11:38:24 -180.147374 0.000000 BFGS: 232 11:38:24 -180.147374 0.000000 BFGS: 233 11:38:25 -180.147374 0.000000 BFGS: 234 11:38:25 -180.147374 0.000000 BFGS: 235 11:38:25 -180.147374 0.000000 BFGS: 236 11:38:25 -180.147374 0.000000 BFGS: 237 11:38:25 -180.147374 0.000000 BFGS: 238 11:38:25 -180.147374 0.000000 BFGS: 239 11:38:25 -180.147374 0.000000 BFGS: 240 11:38:25 -180.147374 0.000000 BFGS: 241 11:38:25 -180.147374 0.000000 BFGS: 242 11:38:25 -180.147374 0.000000 BFGS: 243 11:38:25 -180.147374 0.000000 BFGS: 244 11:38:25 -180.147374 0.000000 BFGS: 245 11:38:25 -180.147374 0.000000 BFGS: 246 11:38:25 -180.147374 0.000000 BFGS: 247 11:38:25 -180.147374 0.000000 BFGS: 248 11:38:25 -180.147374 0.000000 BFGS: 249 11:38:25 -180.147374 0.000000 BFGS: 250 11:38:25 -180.147374 0.000000 BFGS: 251 11:38:25 -180.147374 0.000000 BFGS: 252 11:38:25 -180.147374 0.000000 BFGS: 253 11:38:25 -180.147374 0.000000 BFGS: 254 11:38:25 -180.147374 0.000000 BFGS: 255 11:38:25 -180.147374 0.000000 BFGS: 256 11:38:25 -180.147374 0.000000 BFGS: 257 11:38:25 -180.147374 0.000000 BFGS: 258 11:38:25 -180.147374 0.000000 BFGS: 259 11:38:25 -180.147374 0.000000 BFGS: 260 11:38:25 -180.147374 0.000000 BFGS: 261 11:38:25 -180.147374 0.000000 BFGS: 262 11:38:25 -180.147374 0.000000 BFGS: 263 11:38:25 -180.147374 0.000000 BFGS: 264 11:38:25 -180.147374 0.000000 BFGS: 265 11:38:25 -180.147374 0.000000 BFGS: 266 11:38:25 -180.147374 0.000000 BFGS: 267 11:38:25 -180.147374 0.000000 BFGS: 268 11:38:25 -180.147374 0.000000 BFGS: 269 11:38:25 -180.147374 0.000000 BFGS: 270 11:38:25 -180.147374 0.000000 BFGS: 271 11:38:25 -180.147374 0.000000 BFGS: 272 11:38:25 -180.147374 0.000000 BFGS: 273 11:38:25 -180.147374 0.000000 BFGS: 274 11:38:25 -180.147374 0.000000 BFGS: 275 11:38:25 -180.147374 0.000000 BFGS: 276 11:38:25 -180.147374 0.000000 BFGS: 277 11:38:25 -180.147374 0.000000 BFGS: 278 11:38:25 -180.147374 0.000000 BFGS: 279 11:38:25 -180.147374 0.000000 BFGS: 280 11:38:26 -180.147374 0.000000 BFGS: 281 11:38:26 -180.147374 0.000000 BFGS: 282 11:38:26 -180.147374 0.000000 BFGS: 283 11:38:26 -180.147374 0.000000 BFGS: 284 11:38:26 -180.147374 0.000000 BFGS: 285 11:38:26 -180.147374 0.000000 BFGS: 286 11:38:26 -180.147374 0.000000 BFGS: 287 11:38:26 -180.147374 0.000000 BFGS: 288 11:38:26 -180.147374 0.000000 BFGS: 289 11:38:26 -180.147374 0.000000 Minimization converged after 289 steps. Maximum force component: 1.018075287961828e-08 eV/Angstrom Maximum stress component: 6.514913851345222e-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 5.97887345e-43 1.25000001e-01] [9.69199911e-35 0.00000000e+00 3.39285715e-01] [0.00000000e+00 0.00000000e+00 5.53571429e-01] [0.00000000e+00 7.55442140e-36 9.82142858e-01] [2.80528503e-37 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] [1.88914799e-36 0.00000000e+00 9.28571429e-01] [0.00000000e+00 2.31967519e-36 7.14285715e-01] [0.00000000e+00 1.81027266e-36 5.00000001e-01] [0.00000000e+00 8.65932438e-37 2.85714287e-01] [0.00000000e+00 1.49298258e-36 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.50825402e-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([[3.026129207273879, 2.742187982432896e-18, 1.588745910367704e-40], [-1.5130646036369395, 2.6207047686332445, 4.310805587737295e-40], [1.8163772570287155e-39, 2.2428981159531316e-39, 34.59153811709673]]) forces = [[-2.71486222e-49 -3.35236489e-49 -5.17025081e-09] [-5.34584150e-49 -6.60114950e-49 -1.01807529e-08] [ 3.72200054e-50 4.59599897e-50 7.08826997e-10] [ 9.60382675e-50 1.18589929e-49 1.82897654e-09] [ 3.27569455e-49 4.04489161e-49 6.23831378e-09] [ 3.86808373e-49 4.77638535e-49 7.36647442e-09] [-1.57963293e-49 -1.95056160e-49 -3.00829206e-09] [ 1.27317068e-29 -1.10259815e-29 -6.19858422e-09] [-2.94374572e-49 -3.63499471e-49 -5.60614222e-09] [ 4.10595835e-49 5.07011757e-49 7.81948872e-09] [-9.12570914e-50 -1.12686039e-49 -1.73792264e-09] [ 1.91317636e-49 2.36242754e-49 3.64350042e-09] [ 1.15424978e-49 1.42529018e-49 2.19818186e-09] [-4.89877552e-49 -6.04910370e-49 -9.32934936e-09] [ 1.34585012e-49 1.66188202e-49 2.56307028e-09] [ 4.99846609e-49 6.17220356e-49 9.51920255e-09] [ 6.31866886e-50 7.80241573e-50 1.20334294e-09] [-3.60358854e-49 -4.44978152e-49 -6.86276322e-09] [-7.04846661e-50 -8.70358425e-50 -1.34232743e-09] [ 6.54291821e-50 8.07932321e-50 1.24604954e-09] [-3.24586058e-49 -4.00805204e-49 -6.18149723e-09] [-2.85843939e-49 -3.52965679e-49 -5.44368273e-09] [ 3.08670352e-49 3.81152180e-49 5.87839459e-09] [ 4.76006428e-49 5.87782035e-49 9.06518424e-09] [-3.58952600e-49 -4.43241682e-49 -6.83598217e-09] [-1.71701711e-49 -2.12020627e-49 -3.26992990e-09] [ 2.66133377e-49 3.28626692e-49 5.06830991e-09] [ 3.58122413e-49 4.42216551e-49 6.82017189e-09]] stress = [-1.03622910e-11 -1.03622910e-11 6.51491385e-11 7.97671178e-33 -7.80593906e-47 5.84409379e-27] energy per atom = -6.433834787534058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0