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 12:45:31 -179.221285 0.978198 BFGS: 1 12:45:31 -179.260758 0.944427 BFGS: 2 12:45:31 -179.387851 0.857200 BFGS: 3 12:45:31 -179.503354 0.797430 BFGS: 4 12:45:31 -179.610297 0.733217 BFGS: 5 12:45:32 -179.709027 0.665822 BFGS: 6 12:45:32 -179.799153 0.595893 BFGS: 7 12:45:32 -179.880094 0.523798 BFGS: 8 12:45:32 -179.951266 0.449763 BFGS: 9 12:45:32 -180.012136 0.373925 BFGS: 10 12:45:33 -180.062231 0.306006 BFGS: 11 12:45:33 -180.101122 0.245892 BFGS: 12 12:45:33 -180.128414 0.176778 BFGS: 13 12:45:33 -180.143721 0.097526 BFGS: 14 12:45:33 -180.147118 0.028241 BFGS: 15 12:45:33 -180.147201 0.020281 BFGS: 16 12:45:33 -180.147328 0.007942 BFGS: 17 12:45:34 -180.147331 0.007649 BFGS: 18 12:45:34 -180.147340 0.006123 BFGS: 19 12:45:35 -180.147342 0.005765 BFGS: 20 12:45:35 -180.147351 0.004909 BFGS: 21 12:45:35 -180.147356 0.004388 BFGS: 22 12:45:36 -180.147361 0.005228 BFGS: 23 12:45:36 -180.147365 0.004856 BFGS: 24 12:45:37 -180.147369 0.004337 BFGS: 25 12:45:37 -180.147372 0.002538 BFGS: 26 12:45:38 -180.147373 0.002168 BFGS: 27 12:45:38 -180.147374 0.001375 BFGS: 28 12:45:38 -180.147374 0.000533 BFGS: 29 12:45:38 -180.147374 0.000276 BFGS: 30 12:45:38 -180.147374 0.000283 BFGS: 31 12:45:39 -180.147374 0.000334 BFGS: 32 12:45:39 -180.147374 0.000297 BFGS: 33 12:45:39 -180.147374 0.000148 BFGS: 34 12:45:39 -180.147374 0.000053 BFGS: 35 12:45:39 -180.147374 0.000021 BFGS: 36 12:45:39 -180.147374 0.000007 BFGS: 37 12:45:39 -180.147374 0.000002 BFGS: 38 12:45:39 -180.147374 0.000001 BFGS: 39 12:45:39 -180.147374 0.000001 BFGS: 40 12:45:39 -180.147374 0.000001 BFGS: 41 12:45:39 -180.147374 0.000000 BFGS: 42 12:45:40 -180.147374 0.000000 BFGS: 43 12:45:40 -180.147374 0.000000 BFGS: 44 12:45:40 -180.147374 0.000000 BFGS: 45 12:45:40 -180.147374 0.000000 BFGS: 46 12:45:41 -180.147374 0.000000 BFGS: 47 12:45:41 -180.147374 0.000000 BFGS: 48 12:45:41 -180.147374 0.000000 BFGS: 49 12:45:41 -180.147374 0.000000 BFGS: 50 12:45:41 -180.147374 0.000000 BFGS: 51 12:45:41 -180.147374 0.000000 BFGS: 52 12:45:41 -180.147374 0.000000 BFGS: 53 12:45:42 -180.147374 0.000000 BFGS: 54 12:45:42 -180.147374 0.000000 BFGS: 55 12:45:42 -180.147374 0.000000 BFGS: 56 12:45:42 -180.147374 0.000000 BFGS: 57 12:45:42 -180.147374 0.000000 BFGS: 58 12:45:42 -180.147374 0.000000 BFGS: 59 12:45:43 -180.147374 0.000000 BFGS: 60 12:45:43 -180.147374 0.000000 BFGS: 61 12:45:43 -180.147374 0.000000 BFGS: 62 12:45:43 -180.147374 0.000000 BFGS: 63 12:45:44 -180.147374 0.000000 BFGS: 64 12:45:44 -180.147374 0.000000 BFGS: 65 12:45:45 -180.147374 0.000000 BFGS: 66 12:45:45 -180.147374 0.000000 BFGS: 67 12:45:46 -180.147374 0.000000 BFGS: 68 12:45:46 -180.147374 0.000000 BFGS: 69 12:45:46 -180.147374 0.000000 BFGS: 70 12:45:46 -180.147374 0.000000 BFGS: 71 12:45:46 -180.147374 0.000000 BFGS: 72 12:45:47 -180.147374 0.000000 BFGS: 73 12:45:47 -180.147374 0.000000 BFGS: 74 12:45:48 -180.147374 0.000000 BFGS: 75 12:45:48 -180.147374 0.000000 BFGS: 76 12:45:48 -180.147374 0.000000 BFGS: 77 12:45:48 -180.147374 0.000000 BFGS: 78 12:45:48 -180.147374 0.000000 BFGS: 79 12:45:48 -180.147374 0.000000 BFGS: 80 12:45:48 -180.147374 0.000000 BFGS: 81 12:45:48 -180.147374 0.000000 BFGS: 82 12:45:48 -180.147374 0.000000 BFGS: 83 12:45:48 -180.147374 0.000000 BFGS: 84 12:45:48 -180.147374 0.000000 BFGS: 85 12:45:49 -180.147374 0.000000 BFGS: 86 12:45:49 -180.147374 0.000000 BFGS: 87 12:45:49 -180.147374 0.000000 BFGS: 88 12:45:49 -180.147374 0.000000 BFGS: 89 12:45:49 -180.147374 0.000000 BFGS: 90 12:45:49 -180.147374 0.000000 BFGS: 91 12:45:49 -180.147374 0.000000 BFGS: 92 12:45:49 -180.147374 0.000000 BFGS: 93 12:45:49 -180.147374 0.000000 BFGS: 94 12:45:49 -180.147374 0.000000 BFGS: 95 12:45:49 -180.147374 0.000000 BFGS: 96 12:45:50 -180.147374 0.000000 BFGS: 97 12:45:50 -180.147374 0.000000 BFGS: 98 12:45:50 -180.147374 0.000000 BFGS: 99 12:45:50 -180.147374 0.000000 BFGS: 100 12:45:50 -180.147374 0.000000 BFGS: 101 12:45:50 -180.147374 0.000000 BFGS: 102 12:45:51 -180.147374 0.000000 BFGS: 103 12:45:51 -180.147374 0.000000 BFGS: 104 12:45:51 -180.147374 0.000000 BFGS: 105 12:45:51 -180.147374 0.000000 BFGS: 106 12:45:51 -180.147374 0.000000 BFGS: 107 12:45:52 -180.147374 0.000000 BFGS: 108 12:45:52 -180.147374 0.000000 BFGS: 109 12:45:52 -180.147374 0.000000 BFGS: 110 12:45:52 -180.147374 0.000000 BFGS: 111 12:45:52 -180.147374 0.000000 BFGS: 112 12:45:53 -180.147374 0.000000 BFGS: 113 12:45:53 -180.147374 0.000000 BFGS: 114 12:45:53 -180.147374 0.000000 BFGS: 115 12:45:53 -180.147374 0.000000 BFGS: 116 12:45:53 -180.147374 0.000000 BFGS: 117 12:45:53 -180.147374 0.000000 BFGS: 118 12:45:53 -180.147374 0.000000 BFGS: 119 12:45:54 -180.147374 0.000000 BFGS: 120 12:45:54 -180.147374 0.000000 BFGS: 121 12:45:54 -180.147374 0.000000 BFGS: 122 12:45:54 -180.147374 0.000000 BFGS: 123 12:45:54 -180.147374 0.000000 BFGS: 124 12:45:54 -180.147374 0.000000 BFGS: 125 12:45:54 -180.147374 0.000000 BFGS: 126 12:45:55 -180.147374 0.000000 BFGS: 127 12:45:55 -180.147374 0.000000 BFGS: 128 12:45:55 -180.147374 0.000000 BFGS: 129 12:45:55 -180.147374 0.000000 BFGS: 130 12:45:55 -180.147374 0.000000 BFGS: 131 12:45:56 -180.147374 0.000000 BFGS: 132 12:45:56 -180.147374 0.000000 BFGS: 133 12:45:56 -180.147374 0.000000 BFGS: 134 12:45:56 -180.147374 0.000000 BFGS: 135 12:45:56 -180.147374 0.000000 BFGS: 136 12:45:57 -180.147374 0.000000 BFGS: 137 12:45:57 -180.147374 0.000000 BFGS: 138 12:45:57 -180.147374 0.000000 BFGS: 139 12:45:57 -180.147374 0.000000 BFGS: 140 12:45:57 -180.147374 0.000000 BFGS: 141 12:45:57 -180.147374 0.000000 BFGS: 142 12:45:57 -180.147374 0.000000 BFGS: 143 12:45:58 -180.147374 0.000000 BFGS: 144 12:45:58 -180.147374 0.000000 BFGS: 145 12:45:58 -180.147374 0.000000 BFGS: 146 12:45:58 -180.147374 0.000000 BFGS: 147 12:45:58 -180.147374 0.000000 BFGS: 148 12:45:58 -180.147374 0.000000 BFGS: 149 12:45:58 -180.147374 0.000000 BFGS: 150 12:45:58 -180.147374 0.000000 BFGS: 151 12:45:58 -180.147374 0.000000 BFGS: 152 12:45:58 -180.147374 0.000000 BFGS: 153 12:45:58 -180.147374 0.000000 BFGS: 154 12:45:59 -180.147374 0.000000 BFGS: 155 12:45:59 -180.147374 0.000000 BFGS: 156 12:45:59 -180.147374 0.000000 BFGS: 157 12:45:59 -180.147374 0.000000 BFGS: 158 12:45:59 -180.147374 0.000000 BFGS: 159 12:45:59 -180.147374 0.000000 BFGS: 160 12:45:59 -180.147374 0.000000 BFGS: 161 12:45:59 -180.147374 0.000000 BFGS: 162 12:45:59 -180.147374 0.000000 BFGS: 163 12:45:59 -180.147374 0.000000 BFGS: 164 12:45:59 -180.147374 0.000000 BFGS: 165 12:45:59 -180.147374 0.000000 BFGS: 166 12:45:59 -180.147374 0.000000 BFGS: 167 12:45:59 -180.147374 0.000000 BFGS: 168 12:45:59 -180.147374 0.000000 BFGS: 169 12:45:59 -180.147374 0.000000 BFGS: 170 12:45:59 -180.147374 0.000000 BFGS: 171 12:45:59 -180.147374 0.000000 BFGS: 172 12:45:59 -180.147374 0.000000 BFGS: 173 12:45:59 -180.147374 0.000000 BFGS: 174 12:45:59 -180.147374 0.000000 BFGS: 175 12:45:59 -180.147374 0.000000 BFGS: 176 12:45:59 -180.147374 0.000000 BFGS: 177 12:45:59 -180.147374 0.000000 BFGS: 178 12:45:59 -180.147374 0.000000 BFGS: 179 12:45:59 -180.147374 0.000000 BFGS: 180 12:46:00 -180.147374 0.000000 BFGS: 181 12:46:00 -180.147374 0.000000 BFGS: 182 12:46:00 -180.147374 0.000000 BFGS: 183 12:46:00 -180.147374 0.000000 BFGS: 184 12:46:00 -180.147374 0.000000 BFGS: 185 12:46:00 -180.147374 0.000000 BFGS: 186 12:46:00 -180.147374 0.000000 BFGS: 187 12:46:00 -180.147374 0.000000 BFGS: 188 12:46:00 -180.147374 0.000000 BFGS: 189 12:46:00 -180.147374 0.000000 BFGS: 190 12:46:00 -180.147374 0.000000 BFGS: 191 12:46:00 -180.147374 0.000000 BFGS: 192 12:46:00 -180.147374 0.000000 BFGS: 193 12:46:00 -180.147374 0.000000 BFGS: 194 12:46:00 -180.147374 0.000000 BFGS: 195 12:46:00 -180.147374 0.000000 BFGS: 196 12:46:00 -180.147374 0.000000 BFGS: 197 12:46:00 -180.147374 0.000000 BFGS: 198 12:46:00 -180.147374 0.000000 BFGS: 199 12:46:00 -180.147374 0.000000 BFGS: 200 12:46:00 -180.147374 0.000000 BFGS: 201 12:46:00 -180.147374 0.000000 BFGS: 202 12:46:00 -180.147374 0.000000 BFGS: 203 12:46:00 -180.147374 0.000000 BFGS: 204 12:46:00 -180.147374 0.000000 BFGS: 205 12:46:00 -180.147374 0.000000 BFGS: 206 12:46:00 -180.147374 0.000000 BFGS: 207 12:46:00 -180.147374 0.000000 BFGS: 208 12:46:00 -180.147374 0.000000 BFGS: 209 12:46:00 -180.147374 0.000000 BFGS: 210 12:46:00 -180.147374 0.000000 BFGS: 211 12:46:00 -180.147374 0.000000 BFGS: 212 12:46:00 -180.147374 0.000000 BFGS: 213 12:46:00 -180.147374 0.000000 BFGS: 214 12:46:00 -180.147374 0.000000 BFGS: 215 12:46:00 -180.147374 0.000000 BFGS: 216 12:46:00 -180.147374 0.000000 BFGS: 217 12:46:00 -180.147374 0.000000 BFGS: 218 12:46:00 -180.147374 0.000000 BFGS: 219 12:46:00 -180.147374 0.000000 BFGS: 220 12:46:00 -180.147374 0.000000 BFGS: 221 12:46:00 -180.147374 0.000000 BFGS: 222 12:46:00 -180.147374 0.000000 BFGS: 223 12:46:00 -180.147374 0.000000 BFGS: 224 12:46:00 -180.147374 0.000000 BFGS: 225 12:46:00 -180.147374 0.000000 BFGS: 226 12:46:00 -180.147374 0.000000 BFGS: 227 12:46:00 -180.147374 0.000000 BFGS: 228 12:46:00 -180.147374 0.000000 BFGS: 229 12:46:00 -180.147374 0.000000 BFGS: 230 12:46:00 -180.147374 0.000000 BFGS: 231 12:46:01 -180.147374 0.000000 BFGS: 232 12:46:01 -180.147374 0.000000 BFGS: 233 12:46:01 -180.147374 0.000000 BFGS: 234 12:46:01 -180.147374 0.000000 BFGS: 235 12:46:01 -180.147374 0.000000 BFGS: 236 12:46:01 -180.147374 0.000000 BFGS: 237 12:46:01 -180.147374 0.000000 BFGS: 238 12:46:01 -180.147374 0.000000 BFGS: 239 12:46:01 -180.147374 0.000000 BFGS: 240 12:46:01 -180.147374 0.000000 BFGS: 241 12:46:01 -180.147374 0.000000 BFGS: 242 12:46:01 -180.147374 0.000000 BFGS: 243 12:46:01 -180.147374 0.000000 BFGS: 244 12:46:01 -180.147374 0.000000 BFGS: 245 12:46:01 -180.147374 0.000000 BFGS: 246 12:46:01 -180.147374 0.000000 BFGS: 247 12:46:01 -180.147374 0.000000 BFGS: 248 12:46:01 -180.147374 0.000000 BFGS: 249 12:46:01 -180.147374 0.000000 BFGS: 250 12:46:01 -180.147374 0.000000 BFGS: 251 12:46:01 -180.147374 0.000000 BFGS: 252 12:46:01 -180.147374 0.000000 BFGS: 253 12:46:01 -180.147374 0.000000 BFGS: 254 12:46:01 -180.147374 0.000000 BFGS: 255 12:46:01 -180.147374 0.000000 BFGS: 256 12:46:01 -180.147374 0.000000 BFGS: 257 12:46:01 -180.147374 0.000000 BFGS: 258 12:46:02 -180.147374 0.000000 BFGS: 259 12:46:02 -180.147374 0.000000 BFGS: 260 12:46:02 -180.147374 0.000000 BFGS: 261 12:46:02 -180.147374 0.000000 BFGS: 262 12:46:02 -180.147374 0.000000 BFGS: 263 12:46:02 -180.147374 0.000000 BFGS: 264 12:46:02 -180.147374 0.000000 BFGS: 265 12:46:02 -180.147374 0.000000 BFGS: 266 12:46:02 -180.147374 0.000000 BFGS: 267 12:46:02 -180.147374 0.000000 BFGS: 268 12:46:02 -180.147374 0.000000 BFGS: 269 12:46:02 -180.147374 0.000000 BFGS: 270 12:46:02 -180.147374 0.000000 BFGS: 271 12:46:02 -180.147374 0.000000 BFGS: 272 12:46:02 -180.147374 0.000000 BFGS: 273 12:46:02 -180.147374 0.000000 BFGS: 274 12:46:02 -180.147374 0.000000 BFGS: 275 12:46:02 -180.147374 0.000000 BFGS: 276 12:46:02 -180.147374 0.000000 BFGS: 277 12:46:02 -180.147374 0.000000 BFGS: 278 12:46:02 -180.147374 0.000000 BFGS: 279 12:46:02 -180.147374 0.000000 BFGS: 280 12:46:02 -180.147374 0.000000 BFGS: 281 12:46:02 -180.147374 0.000000 BFGS: 282 12:46:02 -180.147374 0.000000 BFGS: 283 12:46:02 -180.147374 0.000000 BFGS: 284 12:46:02 -180.147374 0.000000 BFGS: 285 12:46:02 -180.147374 0.000000 BFGS: 286 12:46:02 -180.147374 0.000000 BFGS: 287 12:46:02 -180.147374 0.000000 BFGS: 288 12:46:03 -180.147374 0.000000 BFGS: 289 12:46:03 -180.147374 0.000000 Minimization converged after 289 steps. Maximum force component: 1.0180907186740917e-08 eV/Angstrom Maximum stress component: 6.515249915452355e-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 = [[4.80701429e-40 0.00000000e+00 1.25000001e-01] [1.36430841e-34 0.00000000e+00 3.39285715e-01] [0.00000000e+00 1.28128884e-36 5.53571429e-01] [1.25240586e-36 0.00000000e+00 9.82142858e-01] [2.91521379e-36 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] [1.00499625e-36 0.00000000e+00 9.28571429e-01] [0.00000000e+00 0.00000000e+00 7.14285715e-01] [0.00000000e+00 0.00000000e+00 5.00000001e-01] [0.00000000e+00 4.13762078e-36 2.85714287e-01] [0.00000000e+00 0.00000000e+00 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.50825846e-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([[3.0261292072738804, 2.6799726307586608e-18, -2.6711672356723563e-33], [-1.5130646036369402, 2.6207047686332454, -5.342334050941057e-33], [-3.0542953951173275e-32, -8.817020690401139e-32, 34.591538117096746]]) forces = [[-1.59146335e-30 1.37824769e-30 -5.17028477e-09] [ 8.98933659e-42 2.59500659e-41 -1.01809072e-08] [-1.19359751e-30 1.37824769e-30 7.08752640e-10] [-1.61531062e-42 -4.66301561e-42 1.82942615e-09] [-5.50822760e-42 -1.59009364e-41 6.23836402e-09] [-6.50420320e-42 -1.87760798e-41 7.36635995e-09] [ 2.65611055e-42 7.66755623e-42 -3.00818806e-09] [ 5.47315371e-42 1.57996864e-41 -6.19864095e-09] [ 4.95012162e-42 1.42898178e-41 -5.60627898e-09] [-6.90428965e-42 -1.99310338e-41 7.81947938e-09] [ 1.53465037e-42 4.43016877e-42 -1.73807409e-09] [-3.21694347e-42 -9.28654679e-42 3.64336150e-09] [ 1.39253043e-30 -1.37824769e-30 2.19831195e-09] [ 8.23742969e-42 2.37794904e-41 -9.32933218e-09] [-1.39253043e-30 1.37824769e-30 2.56289424e-09] [-8.40514699e-42 -2.42636502e-41 9.51928104e-09] [-3.97865838e-31 -3.06737698e-42 1.20341416e-09] [ 6.05942978e-42 1.74921253e-41 -6.86263013e-09] [-1.27317068e-29 1.10259815e-29 -1.34238405e-09] [-1.27317068e-29 1.10259815e-29 1.24572586e-09] [ 5.45798168e-42 1.57558884e-41 -6.18145782e-09] [ 4.80644897e-42 1.38750692e-41 -5.44356198e-09] [-5.19038751e-42 -1.49834080e-41 5.87839302e-09] [-8.00426837e-42 -2.31064094e-41 9.06526444e-09] [-1.39253043e-30 1.37824769e-30 -6.83602402e-09] [ 2.88709309e-42 8.33434759e-42 -3.26978820e-09] [-1.39253043e-30 1.37824769e-30 5.06844540e-09] [-6.02185115e-42 -1.73836448e-41 6.82007031e-09]] stress = [-1.03609592e-11 -1.03609592e-11 6.51524992e-11 3.72261501e-39 1.28955167e-39 3.70257175e-29] energy per atom = -6.433834787534052 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0