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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 12:45:27 -179.222186 0.978226 BFGS: 1 12:45:27 -179.261662 0.944449 BFGS: 2 12:45:28 -179.388758 0.857218 BFGS: 3 12:45:28 -179.504262 0.797443 BFGS: 4 12:45:29 -179.611206 0.733223 BFGS: 5 12:45:29 -179.709936 0.665821 BFGS: 6 12:45:29 -179.800061 0.595883 BFGS: 7 12:45:29 -179.881000 0.523779 BFGS: 8 12:45:29 -179.952168 0.449734 BFGS: 9 12:45:30 -180.013034 0.373885 BFGS: 10 12:45:30 -180.063122 0.305977 BFGS: 11 12:45:31 -180.102005 0.245847 BFGS: 12 12:45:31 -180.129287 0.176714 BFGS: 13 12:45:31 -180.144582 0.097438 BFGS: 14 12:45:31 -180.147969 0.028234 BFGS: 15 12:45:31 -180.148051 0.020272 BFGS: 16 12:45:32 -180.148178 0.007943 BFGS: 17 12:45:32 -180.148182 0.007651 BFGS: 18 12:45:32 -180.148190 0.006124 BFGS: 19 12:45:32 -180.148193 0.005766 BFGS: 20 12:45:32 -180.148202 0.004911 BFGS: 21 12:45:32 -180.148206 0.004390 BFGS: 22 12:45:32 -180.148211 0.005228 BFGS: 23 12:45:32 -180.148215 0.004857 BFGS: 24 12:45:32 -180.148220 0.004337 BFGS: 25 12:45:33 -180.148223 0.002537 BFGS: 26 12:45:33 -180.148224 0.002167 BFGS: 27 12:45:33 -180.148224 0.001374 BFGS: 28 12:45:33 -180.148224 0.000532 BFGS: 29 12:45:34 -180.148225 0.000276 BFGS: 30 12:45:34 -180.148225 0.000283 BFGS: 31 12:45:35 -180.148225 0.000334 BFGS: 32 12:45:35 -180.148225 0.000297 BFGS: 33 12:45:36 -180.148225 0.000148 BFGS: 34 12:45:36 -180.148225 0.000053 BFGS: 35 12:45:36 -180.148225 0.000021 BFGS: 36 12:45:36 -180.148225 0.000007 BFGS: 37 12:45:37 -180.148225 0.000002 BFGS: 38 12:45:37 -180.148225 0.000001 BFGS: 39 12:45:37 -180.148225 0.000001 BFGS: 40 12:45:37 -180.148225 0.000001 BFGS: 41 12:45:37 -180.148225 0.000000 BFGS: 42 12:45:37 -180.148225 0.000000 BFGS: 43 12:45:37 -180.148225 0.000000 BFGS: 44 12:45:38 -180.148225 0.000000 BFGS: 45 12:45:38 -180.148225 0.000000 BFGS: 46 12:45:38 -180.148225 0.000000 BFGS: 47 12:45:38 -180.148225 0.000000 BFGS: 48 12:45:38 -180.148225 0.000000 BFGS: 49 12:45:38 -180.148225 0.000000 BFGS: 50 12:45:38 -180.148225 0.000000 BFGS: 51 12:45:38 -180.148225 0.000000 BFGS: 52 12:45:39 -180.148225 0.000000 BFGS: 53 12:45:39 -180.148225 0.000000 BFGS: 54 12:45:39 -180.148225 0.000000 BFGS: 55 12:45:39 -180.148225 0.000000 BFGS: 56 12:45:39 -180.148225 0.000000 BFGS: 57 12:45:39 -180.148225 0.000000 BFGS: 58 12:45:39 -180.148225 0.000000 BFGS: 59 12:45:39 -180.148225 0.000000 BFGS: 60 12:45:39 -180.148225 0.000000 BFGS: 61 12:45:39 -180.148225 0.000000 BFGS: 62 12:45:39 -180.148225 0.000000 BFGS: 63 12:45:40 -180.148225 0.000000 BFGS: 64 12:45:40 -180.148225 0.000000 BFGS: 65 12:45:40 -180.148225 0.000000 BFGS: 66 12:45:40 -180.148225 0.000000 BFGS: 67 12:45:40 -180.148225 0.000000 BFGS: 68 12:45:41 -180.148225 0.000000 BFGS: 69 12:45:41 -180.148225 0.000000 BFGS: 70 12:45:41 -180.148225 0.000000 BFGS: 71 12:45:41 -180.148225 0.000000 BFGS: 72 12:45:42 -180.148225 0.000000 BFGS: 73 12:45:42 -180.148225 0.000000 BFGS: 74 12:45:42 -180.148225 0.000000 BFGS: 75 12:45:43 -180.148225 0.000000 BFGS: 76 12:45:43 -180.148225 0.000000 BFGS: 77 12:45:43 -180.148225 0.000000 BFGS: 78 12:45:43 -180.148225 0.000000 BFGS: 79 12:45:44 -180.148225 0.000000 BFGS: 80 12:45:44 -180.148225 0.000000 BFGS: 81 12:45:44 -180.148225 0.000000 BFGS: 82 12:45:44 -180.148225 0.000000 BFGS: 83 12:45:45 -180.148225 0.000000 BFGS: 84 12:45:45 -180.148225 0.000000 BFGS: 85 12:45:46 -180.148225 0.000000 BFGS: 86 12:45:46 -180.148225 0.000000 BFGS: 87 12:45:46 -180.148225 0.000000 BFGS: 88 12:45:46 -180.148225 0.000000 BFGS: 89 12:45:47 -180.148225 0.000000 BFGS: 90 12:45:47 -180.148225 0.000000 BFGS: 91 12:45:47 -180.148225 0.000000 BFGS: 92 12:45:47 -180.148225 0.000000 BFGS: 93 12:45:47 -180.148225 0.000000 BFGS: 94 12:45:47 -180.148225 0.000000 BFGS: 95 12:45:47 -180.148225 0.000000 BFGS: 96 12:45:47 -180.148225 0.000000 BFGS: 97 12:45:48 -180.148225 0.000000 BFGS: 98 12:45:48 -180.148225 0.000000 BFGS: 99 12:45:48 -180.148225 0.000000 BFGS: 100 12:45:48 -180.148225 0.000000 BFGS: 101 12:45:48 -180.148225 0.000000 BFGS: 102 12:45:48 -180.148225 0.000000 BFGS: 103 12:45:49 -180.148225 0.000000 BFGS: 104 12:45:49 -180.148225 0.000000 BFGS: 105 12:45:49 -180.148225 0.000000 BFGS: 106 12:45:49 -180.148225 0.000000 BFGS: 107 12:45:49 -180.148225 0.000000 BFGS: 108 12:45:49 -180.148225 0.000000 BFGS: 109 12:45:50 -180.148225 0.000000 BFGS: 110 12:45:50 -180.148225 0.000000 BFGS: 111 12:45:50 -180.148225 0.000000 BFGS: 112 12:45:50 -180.148225 0.000000 BFGS: 113 12:45:50 -180.148225 0.000000 BFGS: 114 12:45:50 -180.148225 0.000000 BFGS: 115 12:45:50 -180.148225 0.000000 BFGS: 116 12:45:51 -180.148225 0.000000 BFGS: 117 12:45:51 -180.148225 0.000000 BFGS: 118 12:45:51 -180.148225 0.000000 BFGS: 119 12:45:51 -180.148225 0.000000 BFGS: 120 12:45:51 -180.148225 0.000000 BFGS: 121 12:45:51 -180.148225 0.000000 BFGS: 122 12:45:52 -180.148225 0.000000 BFGS: 123 12:45:52 -180.148225 0.000000 BFGS: 124 12:45:52 -180.148225 0.000000 BFGS: 125 12:45:52 -180.148225 0.000000 BFGS: 126 12:45:52 -180.148225 0.000000 BFGS: 127 12:45:53 -180.148225 0.000000 BFGS: 128 12:45:53 -180.148225 0.000000 BFGS: 129 12:45:53 -180.148225 0.000000 BFGS: 130 12:45:53 -180.148225 0.000000 BFGS: 131 12:45:53 -180.148225 0.000000 BFGS: 132 12:45:53 -180.148225 0.000000 BFGS: 133 12:45:53 -180.148225 0.000000 BFGS: 134 12:45:54 -180.148225 0.000000 BFGS: 135 12:45:54 -180.148225 0.000000 BFGS: 136 12:45:54 -180.148225 0.000000 BFGS: 137 12:45:54 -180.148225 0.000000 BFGS: 138 12:45:54 -180.148225 0.000000 BFGS: 139 12:45:55 -180.148225 0.000000 BFGS: 140 12:45:55 -180.148225 0.000000 BFGS: 141 12:45:55 -180.148225 0.000000 BFGS: 142 12:45:56 -180.148225 0.000000 BFGS: 143 12:45:56 -180.148225 0.000000 BFGS: 144 12:45:56 -180.148225 0.000000 BFGS: 145 12:45:56 -180.148225 0.000000 BFGS: 146 12:45:56 -180.148225 0.000000 BFGS: 147 12:45:56 -180.148225 0.000000 BFGS: 148 12:45:56 -180.148225 0.000000 BFGS: 149 12:45:56 -180.148225 0.000000 BFGS: 150 12:45:56 -180.148225 0.000000 BFGS: 151 12:45:56 -180.148225 0.000000 BFGS: 152 12:45:56 -180.148225 0.000000 BFGS: 153 12:45:57 -180.148225 0.000000 BFGS: 154 12:45:57 -180.148225 0.000000 BFGS: 155 12:45:57 -180.148225 0.000000 BFGS: 156 12:45:57 -180.148225 0.000000 BFGS: 157 12:45:57 -180.148225 0.000000 BFGS: 158 12:45:57 -180.148225 0.000000 BFGS: 159 12:45:57 -180.148225 0.000000 BFGS: 160 12:45:57 -180.148225 0.000000 BFGS: 161 12:45:57 -180.148225 0.000000 BFGS: 162 12:45:57 -180.148225 0.000000 BFGS: 163 12:45:58 -180.148225 0.000000 BFGS: 164 12:45:58 -180.148225 0.000000 BFGS: 165 12:45:58 -180.148225 0.000000 BFGS: 166 12:45:58 -180.148225 0.000000 BFGS: 167 12:45:58 -180.148225 0.000000 BFGS: 168 12:45:58 -180.148225 0.000000 BFGS: 169 12:45:58 -180.148225 0.000000 BFGS: 170 12:45:58 -180.148225 0.000000 BFGS: 171 12:45:59 -180.148225 0.000000 BFGS: 172 12:45:59 -180.148225 0.000000 BFGS: 173 12:45:59 -180.148225 0.000000 BFGS: 174 12:45:59 -180.148225 0.000000 BFGS: 175 12:45:59 -180.148225 0.000000 BFGS: 176 12:45:59 -180.148225 0.000000 BFGS: 177 12:45:59 -180.148225 0.000000 BFGS: 178 12:45:59 -180.148225 0.000000 BFGS: 179 12:45:59 -180.148225 0.000000 BFGS: 180 12:45:59 -180.148225 0.000000 BFGS: 181 12:45:59 -180.148225 0.000000 BFGS: 182 12:45:59 -180.148225 0.000000 BFGS: 183 12:45:59 -180.148225 0.000000 BFGS: 184 12:45:59 -180.148225 0.000000 BFGS: 185 12:45:59 -180.148225 0.000000 BFGS: 186 12:45:59 -180.148225 0.000000 BFGS: 187 12:46:00 -180.148225 0.000000 BFGS: 188 12:46:00 -180.148225 0.000000 BFGS: 189 12:46:00 -180.148225 0.000000 BFGS: 190 12:46:00 -180.148225 0.000000 BFGS: 191 12:46:00 -180.148225 0.000000 BFGS: 192 12:46:00 -180.148225 0.000000 BFGS: 193 12:46:00 -180.148225 0.000000 BFGS: 194 12:46:00 -180.148225 0.000000 BFGS: 195 12:46:00 -180.148225 0.000000 BFGS: 196 12:46:00 -180.148225 0.000000 BFGS: 197 12:46:00 -180.148225 0.000000 BFGS: 198 12:46:00 -180.148225 0.000000 BFGS: 199 12:46:00 -180.148225 0.000000 BFGS: 200 12:46:00 -180.148225 0.000000 BFGS: 201 12:46:00 -180.148225 0.000000 BFGS: 202 12:46:00 -180.148225 0.000000 BFGS: 203 12:46:00 -180.148225 0.000000 BFGS: 204 12:46:00 -180.148225 0.000000 BFGS: 205 12:46:00 -180.148225 0.000000 BFGS: 206 12:46:00 -180.148225 0.000000 BFGS: 207 12:46:00 -180.148225 0.000000 BFGS: 208 12:46:00 -180.148225 0.000000 BFGS: 209 12:46:00 -180.148225 0.000000 BFGS: 210 12:46:01 -180.148225 0.000000 BFGS: 211 12:46:01 -180.148225 0.000000 BFGS: 212 12:46:01 -180.148225 0.000000 BFGS: 213 12:46:01 -180.148225 0.000000 BFGS: 214 12:46:01 -180.148225 0.000000 BFGS: 215 12:46:01 -180.148225 0.000000 BFGS: 216 12:46:01 -180.148225 0.000000 BFGS: 217 12:46:01 -180.148225 0.000000 BFGS: 218 12:46:01 -180.148225 0.000000 BFGS: 219 12:46:01 -180.148225 0.000000 BFGS: 220 12:46:01 -180.148225 0.000000 BFGS: 221 12:46:01 -180.148225 0.000000 BFGS: 222 12:46:01 -180.148225 0.000000 BFGS: 223 12:46:01 -180.148225 0.000000 BFGS: 224 12:46:01 -180.148225 0.000000 BFGS: 225 12:46:01 -180.148225 0.000000 BFGS: 226 12:46:01 -180.148225 0.000000 BFGS: 227 12:46:01 -180.148225 0.000000 BFGS: 228 12:46:01 -180.148225 0.000000 BFGS: 229 12:46:02 -180.148225 0.000000 BFGS: 230 12:46:02 -180.148225 0.000000 BFGS: 231 12:46:02 -180.148225 0.000000 BFGS: 232 12:46:02 -180.148225 0.000000 BFGS: 233 12:46:02 -180.148225 0.000000 BFGS: 234 12:46:02 -180.148225 0.000000 BFGS: 235 12:46:02 -180.148225 0.000000 BFGS: 236 12:46:02 -180.148225 0.000000 BFGS: 237 12:46:02 -180.148225 0.000000 BFGS: 238 12:46:02 -180.148225 0.000000 BFGS: 239 12:46:02 -180.148225 0.000000 BFGS: 240 12:46:02 -180.148225 0.000000 BFGS: 241 12:46:02 -180.148225 0.000000 BFGS: 242 12:46:02 -180.148225 0.000000 BFGS: 243 12:46:02 -180.148225 0.000000 BFGS: 244 12:46:02 -180.148225 0.000000 BFGS: 245 12:46:02 -180.148225 0.000000 BFGS: 246 12:46:02 -180.148225 0.000000 BFGS: 247 12:46:03 -180.148225 0.000000 BFGS: 248 12:46:03 -180.148225 0.000000 BFGS: 249 12:46:03 -180.148225 0.000000 BFGS: 250 12:46:03 -180.148225 0.000000 BFGS: 251 12:46:03 -180.148225 0.000000 BFGS: 252 12:46:03 -180.148225 0.000000 BFGS: 253 12:46:03 -180.148225 0.000000 BFGS: 254 12:46:03 -180.148225 0.000000 BFGS: 255 12:46:03 -180.148225 0.000000 BFGS: 256 12:46:03 -180.148225 0.000000 BFGS: 257 12:46:03 -180.148225 0.000000 BFGS: 258 12:46:03 -180.148225 0.000000 BFGS: 259 12:46:03 -180.148225 0.000000 BFGS: 260 12:46:03 -180.148225 0.000000 BFGS: 261 12:46:03 -180.148225 0.000000 BFGS: 262 12:46:03 -180.148225 0.000000 BFGS: 263 12:46:03 -180.148225 0.000000 BFGS: 264 12:46:03 -180.148225 0.000000 BFGS: 265 12:46:03 -180.148225 0.000000 BFGS: 266 12:46:03 -180.148225 0.000000 BFGS: 267 12:46:04 -180.148225 0.000000 BFGS: 268 12:46:04 -180.148225 0.000000 BFGS: 269 12:46:04 -180.148225 0.000000 BFGS: 270 12:46:04 -180.148225 0.000000 BFGS: 271 12:46:04 -180.148225 0.000000 BFGS: 272 12:46:04 -180.148225 0.000000 BFGS: 273 12:46:04 -180.148225 0.000000 BFGS: 274 12:46:04 -180.148225 0.000000 BFGS: 275 12:46:04 -180.148225 0.000000 BFGS: 276 12:46:04 -180.148225 0.000000 BFGS: 277 12:46:04 -180.148225 0.000000 BFGS: 278 12:46:04 -180.148225 0.000000 BFGS: 279 12:46:04 -180.148225 0.000000 BFGS: 280 12:46:05 -180.148225 0.000000 BFGS: 281 12:46:05 -180.148225 0.000000 BFGS: 282 12:46:05 -180.148225 0.000000 BFGS: 283 12:46:05 -180.148225 0.000000 BFGS: 284 12:46:05 -180.148225 0.000000 BFGS: 285 12:46:05 -180.148225 0.000000 BFGS: 286 12:46:05 -180.148225 0.000000 BFGS: 287 12:46:05 -180.148225 0.000000 BFGS: 288 12:46:05 -180.148225 0.000000 BFGS: 289 12:46:05 -180.148225 0.000000 Minimization converged after 289 steps. Maximum force component: 1.020102136095602e-08 eV/Angstrom Maximum stress component: 6.530502986828059e-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 = [[7.89211295e-42 0.00000000e+00 1.25000001e-01] [0.00000000e+00 1.28402055e-34 3.39285715e-01] [0.00000000e+00 4.14511183e-36 5.53571429e-01] [0.00000000e+00 9.52058589e-37 9.82142858e-01] [1.55213671e-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] [0.00000000e+00 1.54513222e-37 9.28571429e-01] [0.00000000e+00 1.89057144e-36 7.14285715e-01] [0.00000000e+00 0.00000000e+00 5.00000001e-01] [0.00000000e+00 2.75921805e-36 2.85714287e-01] [2.98327848e-38 0.00000000e+00 7.14285723e-02] [3.33333333e-01 6.66666667e-01 7.50822959e-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([[3.026135526963823, 1.8174359857015766e-18, -1.8900479929035157e-37], [-1.5130677634819114, 2.62071024164528, -3.5361102399992533e-37], [-2.1611409969335978e-36, -5.857560342274283e-36, 34.591610357169394]]) forces = [[ 3.23318626e-46 8.76323370e-46 -5.17509591e-09] [ 6.37317698e-46 1.72738700e-45 -1.02010214e-08] [-4.40148903e-47 -1.19298036e-46 7.04510228e-10] [-1.14411231e-46 -3.10100400e-46 1.83128668e-09] [-3.89589333e-46 -1.05594361e-45 6.23583674e-09] [-4.60520317e-46 -1.24819507e-45 7.37117078e-09] [ 1.88290938e-46 5.10344089e-46 -3.01381853e-09] [ 3.87052760e-46 1.04906848e-45 -6.19523588e-09] [ 3.50691761e-46 9.50515562e-46 -5.61323521e-09] [-4.89063092e-46 -1.32555746e-45 7.82803156e-09] [ 7.95733337e-31 -6.89125285e-31 -1.73969639e-09] [ 1.27317334e-29 -1.10260046e-29 3.63773678e-09] [-1.36680171e-46 -3.70458176e-46 2.18772733e-09] [ 5.83755995e-46 1.58221327e-45 -9.34370314e-09] [-1.60021201e-46 -4.33721743e-46 2.56132804e-09] [-5.95651327e-46 -1.61445440e-45 9.53410195e-09] [-3.97866669e-31 -2.05240902e-46 1.21063159e-09] [ 4.28875584e-46 1.16242513e-45 -6.86465951e-09] [ 8.33076887e-47 2.25797305e-46 -1.33343780e-09] [-7.82178386e-47 -2.12001767e-46 1.25196875e-09] [-1.27317334e-29 1.10260046e-29 -6.17608853e-09] [ 3.40092752e-46 9.21787991e-46 -5.44358558e-09] [-3.67320670e-46 -9.95586588e-46 5.87940052e-09] [-5.67098009e-46 -1.53706344e-45 9.07707243e-09] [ 4.27599792e-46 1.15896723e-45 -6.84423895e-09] [ 2.04396164e-46 5.53995721e-46 -3.27160166e-09] [-3.17280789e-46 -8.59958407e-46 5.07845321e-09] [-4.26470021e-46 -1.15590509e-45 6.82615564e-09]] stress = [-1.03425372e-11 -1.03425372e-11 6.53050299e-11 2.64307409e-43 9.15589433e-44 1.73448082e-27] energy per atom = -6.433865163222356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0