element(s): ['C', 'Si'] AFLOW prototype label: AB_hP54_156_9a9b9c_9a9b9c 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', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '22.083123', '0.027737996', '0.10185281', '0.25006394', '0.95367302', '0.36117442', '0.80561884', '0.4722888', '0.69450991', '0.58340023', '0.22221393', '0.33332381', '0.07407983', '0.44443225', '0.99998277', '0.55554715', '0.66665413', '0.77776987', '0.92589232', '0.65737804', '0.5092664', '0.73148577', '0.43515581', '0.8796954', '0.13885487', '0.99080585', '0.28704109', '0.21292166', '0.96295221', '0.70370561', '0.2592665', '0.40737461', '0.85184069', '0.48148442', '0.62959668', '0.11108069', '0.18517325', '0.76848619', '0.064877279', '0.17598852', '0.32404073', '0.39815432', '0.54626724', '0.62037798', '0.84255183', '0.91667359', '0.5925992', '0.51848559', '0.74070728', '0.037026739', '0.81479934', '0.370376', '0.88889355', '0.1481435', '0.29626557'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.027738 ] [0. 0. 0.10185281] [0. 0. 0.25006394] [0. 0. 0.95367302] [0. 0. 0.36117442] [0. 0. 0.80561884] [0. 0. 0.4722888 ] [0. 0. 0.69450991] [0. 0. 0.58340023] [0.66666667 0.33333333 0.65737804] [0.66666667 0.33333333 0.5092664 ] [0.66666667 0.33333333 0.73148577] [0.66666667 0.33333333 0.43515581] [0.66666667 0.33333333 0.8796954 ] [0.66666667 0.33333333 0.13885487] [0.66666667 0.33333333 0.99080585] [0.66666667 0.33333333 0.28704109] [0.66666667 0.33333333 0.21292166] [0.33333333 0.66666667 0.76848619] [0.33333333 0.66666667 0.06487728] [0.33333333 0.66666667 0.17598852] [0.33333333 0.66666667 0.32404073] [0.33333333 0.66666667 0.39815432] [0.33333333 0.66666667 0.54626724] [0.33333333 0.66666667 0.62037798] [0.33333333 0.66666667 0.84255183] [0.33333333 0.66666667 0.91667359] [0. 0. 0.22221393] [0. 0. 0.33332381] [0. 0. 0.07407983] [0. 0. 0.44443225] [0. 0. 0.99998277] [0. 0. 0.55554715] [0. 0. 0.66665413] [0. 0. 0.77776987] [0. 0. 0.92589232] [0.66666667 0.33333333 0.96295221] [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]] ========================================= Step Time Energy fmax BFGS: 0 14:17:37 -346.173730 0.249248 BFGS: 1 14:17:37 -346.180533 0.216134 BFGS: 2 14:17:38 -346.184728 0.183862 BFGS: 3 14:17:38 -346.187838 0.179288 BFGS: 4 14:17:38 -346.197788 0.181796 BFGS: 5 14:17:38 -346.208597 0.224853 BFGS: 6 14:17:38 -346.220515 0.187983 BFGS: 7 14:17:39 -346.231275 0.120933 BFGS: 8 14:17:39 -346.238835 0.132201 BFGS: 9 14:17:39 -346.243472 0.076491 BFGS: 10 14:17:40 -346.244852 0.044387 BFGS: 11 14:17:40 -346.245106 0.018387 BFGS: 12 14:17:40 -346.245170 0.016796 BFGS: 13 14:17:40 -346.245219 0.012721 BFGS: 14 14:17:41 -346.245248 0.008477 BFGS: 15 14:17:41 -346.245261 0.008947 BFGS: 16 14:17:41 -346.245269 0.009201 BFGS: 17 14:17:41 -346.245280 0.009227 BFGS: 18 14:17:42 -346.245293 0.008881 BFGS: 19 14:17:42 -346.245304 0.008252 BFGS: 20 14:17:42 -346.245315 0.007573 BFGS: 21 14:17:42 -346.245330 0.006989 BFGS: 22 14:17:42 -346.245354 0.009285 BFGS: 23 14:17:42 -346.245390 0.010245 BFGS: 24 14:17:43 -346.245429 0.011656 BFGS: 25 14:17:43 -346.245462 0.012475 BFGS: 26 14:17:43 -346.245490 0.010614 BFGS: 27 14:17:43 -346.245513 0.008077 BFGS: 28 14:17:44 -346.245529 0.006702 BFGS: 29 14:17:44 -346.245536 0.004365 BFGS: 30 14:17:44 -346.245539 0.003295 BFGS: 31 14:17:44 -346.245542 0.003469 BFGS: 32 14:17:44 -346.245544 0.002618 BFGS: 33 14:17:44 -346.245545 0.001295 BFGS: 34 14:17:45 -346.245546 0.000930 BFGS: 35 14:17:45 -346.245546 0.000878 BFGS: 36 14:17:45 -346.245546 0.000631 BFGS: 37 14:17:45 -346.245546 0.000503 BFGS: 38 14:17:45 -346.245546 0.000483 BFGS: 39 14:17:46 -346.245546 0.000382 BFGS: 40 14:17:46 -346.245546 0.000378 BFGS: 41 14:17:46 -346.245547 0.000328 BFGS: 42 14:17:46 -346.245547 0.000235 BFGS: 43 14:17:46 -346.245547 0.000188 BFGS: 44 14:17:47 -346.245547 0.000191 BFGS: 45 14:17:47 -346.245547 0.000124 BFGS: 46 14:17:47 -346.245547 0.000078 BFGS: 47 14:17:47 -346.245547 0.000087 BFGS: 48 14:17:47 -346.245547 0.000105 BFGS: 49 14:17:48 -346.245547 0.000082 BFGS: 50 14:17:48 -346.245547 0.000048 BFGS: 51 14:17:48 -346.245547 0.000045 BFGS: 52 14:17:49 -346.245547 0.000037 BFGS: 53 14:17:49 -346.245547 0.000033 BFGS: 54 14:17:49 -346.245547 0.000016 BFGS: 55 14:17:49 -346.245547 0.000005 BFGS: 56 14:17:50 -346.245547 0.000003 BFGS: 57 14:17:50 -346.245547 0.000003 BFGS: 58 14:17:50 -346.245547 0.000002 BFGS: 59 14:17:50 -346.245547 0.000002 BFGS: 60 14:17:51 -346.245547 0.000002 BFGS: 61 14:17:51 -346.245547 0.000001 BFGS: 62 14:17:51 -346.245547 0.000001 BFGS: 63 14:17:51 -346.245547 0.000001 BFGS: 64 14:17:51 -346.245547 0.000001 BFGS: 65 14:17:51 -346.245547 0.000001 BFGS: 66 14:17:52 -346.245547 0.000001 BFGS: 67 14:17:52 -346.245547 0.000001 BFGS: 68 14:17:52 -346.245547 0.000001 BFGS: 69 14:17:52 -346.245547 0.000001 BFGS: 70 14:17:53 -346.245547 0.000001 BFGS: 71 14:17:53 -346.245547 0.000001 BFGS: 72 14:17:53 -346.245547 0.000001 BFGS: 73 14:17:54 -346.245547 0.000001 BFGS: 74 14:17:54 -346.245547 0.000001 BFGS: 75 14:17:54 -346.245547 0.000001 BFGS: 76 14:17:54 -346.245547 0.000001 BFGS: 77 14:17:54 -346.245547 0.000001 BFGS: 78 14:17:55 -346.245547 0.000001 BFGS: 79 14:17:55 -346.245547 0.000001 BFGS: 80 14:17:55 -346.245547 0.000001 BFGS: 81 14:17:55 -346.245547 0.000001 BFGS: 82 14:17:56 -346.245547 0.000001 BFGS: 83 14:17:56 -346.245547 0.000001 BFGS: 84 14:17:56 -346.245547 0.000001 BFGS: 85 14:17:56 -346.245547 0.000001 BFGS: 86 14:17:56 -346.245547 0.000001 BFGS: 87 14:17:57 -346.245547 0.000001 BFGS: 88 14:17:57 -346.245547 0.000001 BFGS: 89 14:17:57 -346.245547 0.000001 BFGS: 90 14:17:58 -346.245547 0.000001 BFGS: 91 14:17:58 -346.245547 0.000001 BFGS: 92 14:17:58 -346.245547 0.000001 BFGS: 93 14:17:58 -346.245547 0.000001 BFGS: 94 14:17:58 -346.245547 0.000001 BFGS: 95 14:17:59 -346.245547 0.000001 BFGS: 96 14:17:59 -346.245547 0.000001 BFGS: 97 14:17:59 -346.245547 0.000001 BFGS: 98 14:17:59 -346.245547 0.000001 BFGS: 99 14:18:00 -346.245547 0.000001 BFGS: 100 14:18:00 -346.245547 0.000001 BFGS: 101 14:18:00 -346.245547 0.000001 BFGS: 102 14:18:01 -346.245547 0.000001 BFGS: 103 14:18:01 -346.245547 0.000001 BFGS: 104 14:18:01 -346.245547 0.000001 BFGS: 105 14:18:01 -346.245547 0.000001 BFGS: 106 14:18:01 -346.245547 0.000001 BFGS: 107 14:18:02 -346.245547 0.000001 BFGS: 108 14:18:02 -346.245547 0.000001 BFGS: 109 14:18:02 -346.245547 0.000001 BFGS: 110 14:18:02 -346.245547 0.000001 BFGS: 111 14:18:02 -346.245547 0.000001 BFGS: 112 14:18:03 -346.245547 0.000001 BFGS: 113 14:18:03 -346.245547 0.000001 BFGS: 114 14:18:03 -346.245547 0.000001 BFGS: 115 14:18:03 -346.245547 0.000001 BFGS: 116 14:18:03 -346.245547 0.000001 BFGS: 117 14:18:04 -346.245547 0.000001 BFGS: 118 14:18:04 -346.245547 0.000001 BFGS: 119 14:18:04 -346.245547 0.000001 BFGS: 120 14:18:04 -346.245547 0.000001 BFGS: 121 14:18:04 -346.245547 0.000001 BFGS: 122 14:18:05 -346.245547 0.000001 BFGS: 123 14:18:05 -346.245547 0.000001 BFGS: 124 14:18:05 -346.245547 0.000001 BFGS: 125 14:18:05 -346.245547 0.000001 BFGS: 126 14:18:05 -346.245547 0.000001 BFGS: 127 14:18:06 -346.245547 0.000001 BFGS: 128 14:18:06 -346.245547 0.000001 BFGS: 129 14:18:06 -346.245547 0.000001 BFGS: 130 14:18:06 -346.245547 0.000001 BFGS: 131 14:18:06 -346.245547 0.000001 BFGS: 132 14:18:07 -346.245547 0.000001 BFGS: 133 14:18:07 -346.245547 0.000001 BFGS: 134 14:18:07 -346.245547 0.000001 BFGS: 135 14:18:07 -346.245547 0.000001 BFGS: 136 14:18:07 -346.245547 0.000001 BFGS: 137 14:18:08 -346.245547 0.000001 BFGS: 138 14:18:08 -346.245547 0.000001 BFGS: 139 14:18:08 -346.245547 0.000001 BFGS: 140 14:18:08 -346.245547 0.000001 BFGS: 141 14:18:08 -346.245547 0.000001 BFGS: 142 14:18:09 -346.245547 0.000001 BFGS: 143 14:18:09 -346.245547 0.000001 BFGS: 144 14:18:09 -346.245547 0.000001 BFGS: 145 14:18:10 -346.245547 0.000001 BFGS: 146 14:18:10 -346.245547 0.000001 BFGS: 147 14:18:10 -346.245547 0.000001 BFGS: 148 14:18:10 -346.245547 0.000001 BFGS: 149 14:18:10 -346.245547 0.000001 BFGS: 150 14:18:10 -346.245547 0.000001 BFGS: 151 14:18:11 -346.245547 0.000001 BFGS: 152 14:18:11 -346.245547 0.000001 BFGS: 153 14:18:11 -346.245547 0.000001 BFGS: 154 14:18:11 -346.245547 0.000001 BFGS: 155 14:18:11 -346.245547 0.000001 BFGS: 156 14:18:12 -346.245547 0.000001 BFGS: 157 14:18:12 -346.245547 0.000001 BFGS: 158 14:18:12 -346.245547 0.000001 BFGS: 159 14:18:12 -346.245547 0.000001 BFGS: 160 14:18:12 -346.245547 0.000001 BFGS: 161 14:18:13 -346.245547 0.000001 BFGS: 162 14:18:13 -346.245547 0.000001 BFGS: 163 14:18:13 -346.245547 0.000001 BFGS: 164 14:18:13 -346.245547 0.000001 BFGS: 165 14:18:13 -346.245547 0.000001 BFGS: 166 14:18:14 -346.245547 0.000001 BFGS: 167 14:18:14 -346.245547 0.000001 BFGS: 168 14:18:14 -346.245547 0.000001 BFGS: 169 14:18:14 -346.245547 0.000001 BFGS: 170 14:18:14 -346.245547 0.000001 BFGS: 171 14:18:14 -346.245547 0.000001 BFGS: 172 14:18:15 -346.245547 0.000001 BFGS: 173 14:18:15 -346.245547 0.000001 BFGS: 174 14:18:15 -346.245547 0.000001 BFGS: 175 14:18:15 -346.245547 0.000001 BFGS: 176 14:18:15 -346.245547 0.000001 BFGS: 177 14:18:16 -346.245547 0.000001 BFGS: 178 14:18:16 -346.245547 0.000001 BFGS: 179 14:18:16 -346.245547 0.000001 BFGS: 180 14:18:16 -346.245547 0.000001 BFGS: 181 14:18:16 -346.245547 0.000001 BFGS: 182 14:18:17 -346.245547 0.000001 BFGS: 183 14:18:17 -346.245547 0.000001 BFGS: 184 14:18:17 -346.245547 0.000001 BFGS: 185 14:18:17 -346.245547 0.000001 BFGS: 186 14:18:17 -346.245547 0.000001 BFGS: 187 14:18:18 -346.245547 0.000001 BFGS: 188 14:18:18 -346.245547 0.000001 BFGS: 189 14:18:18 -346.245547 0.000001 BFGS: 190 14:18:18 -346.245547 0.000001 BFGS: 191 14:18:18 -346.245547 0.000001 BFGS: 192 14:18:18 -346.245547 0.000001 BFGS: 193 14:18:19 -346.245547 0.000001 BFGS: 194 14:18:19 -346.245547 0.000001 BFGS: 195 14:18:19 -346.245547 0.000001 BFGS: 196 14:18:19 -346.245547 0.000001 BFGS: 197 14:18:19 -346.245547 0.000001 BFGS: 198 14:18:20 -346.245547 0.000001 BFGS: 199 14:18:20 -346.245547 0.000001 BFGS: 200 14:18:20 -346.245547 0.000001 BFGS: 201 14:18:20 -346.245547 0.000001 BFGS: 202 14:18:20 -346.245547 0.000001 BFGS: 203 14:18:20 -346.245547 0.000001 BFGS: 204 14:18:21 -346.245547 0.000001 BFGS: 205 14:18:21 -346.245547 0.000001 BFGS: 206 14:18:21 -346.245547 0.000001 BFGS: 207 14:18:21 -346.245547 0.000001 BFGS: 208 14:18:21 -346.245547 0.000001 BFGS: 209 14:18:22 -346.245547 0.000001 BFGS: 210 14:18:22 -346.245547 0.000001 BFGS: 211 14:18:22 -346.245547 0.000001 BFGS: 212 14:18:22 -346.245547 0.000001 BFGS: 213 14:18:23 -346.245547 0.000001 BFGS: 214 14:18:23 -346.245547 0.000001 BFGS: 215 14:18:23 -346.245547 0.000001 BFGS: 216 14:18:23 -346.245547 0.000001 BFGS: 217 14:18:23 -346.245547 0.000001 BFGS: 218 14:18:24 -346.245547 0.000001 BFGS: 219 14:18:24 -346.245547 0.000001 BFGS: 220 14:18:24 -346.245547 0.000001 BFGS: 221 14:18:24 -346.245547 0.000001 BFGS: 222 14:18:24 -346.245547 0.000001 BFGS: 223 14:18:25 -346.245547 0.000001 BFGS: 224 14:18:25 -346.245547 0.000001 BFGS: 225 14:18:25 -346.245547 0.000001 BFGS: 226 14:18:25 -346.245547 0.000001 BFGS: 227 14:18:25 -346.245547 0.000001 BFGS: 228 14:18:26 -346.245547 0.000001 BFGS: 229 14:18:26 -346.245547 0.000001 BFGS: 230 14:18:26 -346.245547 0.000001 BFGS: 231 14:18:26 -346.245547 0.000001 BFGS: 232 14:18:26 -346.245547 0.000001 BFGS: 233 14:18:27 -346.245547 0.000001 BFGS: 234 14:18:27 -346.245547 0.000001 BFGS: 235 14:18:27 -346.245547 0.000001 BFGS: 236 14:18:27 -346.245547 0.000001 BFGS: 237 14:18:27 -346.245547 0.000001 BFGS: 238 14:18:27 -346.245547 0.000001 BFGS: 239 14:18:28 -346.245547 0.000001 BFGS: 240 14:18:28 -346.245547 0.000001 BFGS: 241 14:18:28 -346.245547 0.000001 BFGS: 242 14:18:28 -346.245547 0.000001 BFGS: 243 14:18:28 -346.245547 0.000001 BFGS: 244 14:18:29 -346.245547 0.000001 BFGS: 245 14:18:29 -346.245547 0.000001 BFGS: 246 14:18:29 -346.245547 0.000001 BFGS: 247 14:18:29 -346.245547 0.000001 BFGS: 248 14:18:30 -346.245547 0.000001 BFGS: 249 14:18:30 -346.245547 0.000001 BFGS: 250 14:18:30 -346.245547 0.000001 BFGS: 251 14:18:30 -346.245547 0.000001 BFGS: 252 14:18:31 -346.245547 0.000001 BFGS: 253 14:18:31 -346.245547 0.000001 BFGS: 254 14:18:31 -346.245547 0.000001 BFGS: 255 14:18:31 -346.245547 0.000001 BFGS: 256 14:18:32 -346.245547 0.000001 BFGS: 257 14:18:32 -346.245547 0.000001 BFGS: 258 14:18:32 -346.245547 0.000001 BFGS: 259 14:18:33 -346.245547 0.000001 BFGS: 260 14:18:33 -346.245547 0.000001 BFGS: 261 14:18:33 -346.245547 0.000001 BFGS: 262 14:18:33 -346.245547 0.000001 BFGS: 263 14:18:33 -346.245547 0.000001 BFGS: 264 14:18:34 -346.245547 0.000001 BFGS: 265 14:18:34 -346.245547 0.000001 BFGS: 266 14:18:34 -346.245547 0.000001 BFGS: 267 14:18:34 -346.245547 0.000001 BFGS: 268 14:18:34 -346.245547 0.000001 BFGS: 269 14:18:35 -346.245547 0.000001 BFGS: 270 14:18:35 -346.245547 0.000001 BFGS: 271 14:18:35 -346.245547 0.000001 BFGS: 272 14:18:36 -346.245547 0.000001 BFGS: 273 14:18:36 -346.245547 0.000001 BFGS: 274 14:18:36 -346.245547 0.000001 BFGS: 275 14:18:37 -346.245547 0.000001 BFGS: 276 14:18:37 -346.245547 0.000001 BFGS: 277 14:18:37 -346.245547 0.000001 BFGS: 278 14:18:37 -346.245547 0.000001 BFGS: 279 14:18:37 -346.245547 0.000001 BFGS: 280 14:18:38 -346.245547 0.000001 BFGS: 281 14:18:38 -346.245547 0.000001 BFGS: 282 14:18:38 -346.245547 0.000001 BFGS: 283 14:18:38 -346.245547 0.000001 BFGS: 284 14:18:38 -346.245547 0.000001 BFGS: 285 14:18:39 -346.245547 0.000001 BFGS: 286 14:18:39 -346.245547 0.000001 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-346.245547 0.000000 BFGS: 1596 14:23:49 -346.245547 0.000000 BFGS: 1597 14:23:50 -346.245547 0.000000 BFGS: 1598 14:23:50 -346.245547 0.000000 BFGS: 1599 14:23:50 -346.245547 0.000000 BFGS: 1600 14:23:50 -346.245547 0.000000 BFGS: 1601 14:23:50 -346.245547 0.000000 BFGS: 1602 14:23:51 -346.245547 0.000000 BFGS: 1603 14:23:51 -346.245547 0.000000 BFGS: 1604 14:23:51 -346.245547 0.000000 BFGS: 1605 14:23:51 -346.245547 0.000000 BFGS: 1606 14:23:51 -346.245547 0.000000 BFGS: 1607 14:23:52 -346.245547 0.000000 BFGS: 1608 14:23:52 -346.245547 0.000000 BFGS: 1609 14:23:52 -346.245547 0.000000 BFGS: 1610 14:23:52 -346.245547 0.000000 Minimization converged after 1610 steps. Maximum force component: 1.0050726917398832e-08 eV/Angstrom Maximum stress component: 1.3751240762260044e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.45313045e-36 2.77779631e-02] [0.00000000e+00 0.00000000e+00 1.01852037e-01] [0.00000000e+00 3.15583537e-35 2.50000186e-01] [0.00000000e+00 1.80333450e-35 9.53703889e-01] [0.00000000e+00 9.01667248e-35 3.61111297e-01] [0.00000000e+00 4.50833624e-35 8.05555741e-01] [0.00000000e+00 0.00000000e+00 4.72222408e-01] [0.00000000e+00 1.17216742e-34 6.94444630e-01] [3.23458809e-35 1.62300105e-34 5.83333519e-01] [6.66666667e-01 3.33333333e-01 6.57407593e-01] [6.66666667e-01 3.33333333e-01 5.09259445e-01] [6.66666667e-01 3.33333333e-01 7.31481667e-01] [6.66666667e-01 3.33333333e-01 4.35185371e-01] [6.66666667e-01 3.33333333e-01 8.79629815e-01] [6.66666667e-01 3.33333333e-01 1.38889075e-01] [6.66666667e-01 3.33333333e-01 9.90740926e-01] [6.66666667e-01 3.33333333e-01 2.87037223e-01] [6.66666667e-01 3.33333333e-01 2.12963149e-01] [3.33333333e-01 6.66666667e-01 7.68518704e-01] [3.33333333e-01 6.66666667e-01 6.48150002e-02] [3.33333333e-01 6.66666667e-01 1.75926112e-01] [3.33333333e-01 6.66666667e-01 3.24074260e-01] [3.33333333e-01 6.66666667e-01 3.98148334e-01] [3.33333333e-01 6.66666667e-01 5.46296482e-01] [3.33333333e-01 6.66666667e-01 6.20370556e-01] [3.33333333e-01 6.66666667e-01 8.42592778e-01] [3.33333333e-01 6.66666667e-01 9.16666852e-01] [0.00000000e+00 6.98792117e-35 2.22222408e-01] [0.00000000e+00 0.00000000e+00 3.33333520e-01] [6.57375357e-36 1.07072986e-35 7.40742596e-02] [0.00000000e+00 1.21725078e-34 4.44444631e-01] [0.00000000e+00 3.24600209e-34 1.85257617e-07] [0.00000000e+00 6.76250436e-35 5.55555741e-01] [0.00000000e+00 0.00000000e+00 6.66666852e-01] [0.00000000e+00 0.00000000e+00 7.77777963e-01] [0.00000000e+00 1.17216742e-34 9.25926111e-01] [6.66666667e-01 3.33333333e-01 9.62963148e-01] [6.66666667e-01 3.33333333e-01 7.03703889e-01] [6.66666667e-01 3.33333333e-01 2.59259445e-01] [6.66666667e-01 3.33333333e-01 4.07407594e-01] [6.66666667e-01 3.33333333e-01 8.51852037e-01] [6.66666667e-01 3.33333333e-01 4.81481668e-01] [6.66666667e-01 3.33333333e-01 6.29629815e-01] [6.66666667e-01 3.33333333e-01 1.11111297e-01] [6.66666667e-01 3.33333333e-01 1.85185371e-01] [3.33333333e-01 6.66666667e-01 5.92592778e-01] [3.33333333e-01 6.66666667e-01 5.18518704e-01] [3.33333333e-01 6.66666667e-01 7.40740926e-01] [3.33333333e-01 6.66666667e-01 3.70372224e-02] [3.33333333e-01 6.66666667e-01 8.14815000e-01] [3.33333333e-01 6.66666667e-01 3.70370557e-01] [3.33333333e-01 6.66666667e-01 8.88889074e-01] [3.33333333e-01 6.66666667e-01 1.48148334e-01] [3.33333333e-01 6.66666667e-01 2.96296482e-01]] cellpar = Cell([[3.0830003377171686, -3.491833689091752e-18, 2.6590486478165053e-21], [-1.5415001688585843, 2.6699566123388285, 5.31809729563301e-21], [5.862142268902648e-20, 1.6922547084892665e-19, 67.96599933655344]]) forces = [[ 4.02616174e-30 1.16225278e-29 4.66795402e-09] [ 1.17753638e-30 3.39925472e-30 1.36524214e-09] [-2.67116594e-30 -7.71099189e-30 -3.09696446e-09] [ 6.96806684e-30 2.01150763e-29 8.07881495e-09] [-7.05296661e-30 -2.03601609e-29 -8.17724821e-09] [ 7.82862216e-30 2.25992855e-29 9.07654751e-09] [-5.64331984e-30 -1.62908611e-29 -6.54289600e-09] [ 2.06425737e-30 5.95899774e-30 2.39331133e-09] [-2.51914138e-30 -7.27213476e-30 -2.92070634e-09] [ 8.64067722e-31 2.49434866e-30 1.00180486e-09] [ 7.96220167e-30 -1.44590928e-29 -5.80720316e-09] [-4.02943170e-29 5.96670752e-29 5.91772986e-09] [-6.60575166e-30 -1.90691625e-29 -7.65874475e-09] [ 6.05527759e-29 -1.99079362e-29 1.00507269e-08] [-8.59816942e-30 -6.09878256e-30 -2.44945308e-09] [ 4.42379168e-30 1.27703866e-29 5.12896836e-09] [-5.70551961e-29 2.53240807e-29 -7.87544163e-09] [-5.00034881e-30 -1.44347637e-29 -5.79743187e-09] [ 3.58441764e-30 1.03473224e-29 4.15579349e-09] [ 1.58218844e-30 4.56738461e-30 1.83439797e-09] [-4.86444862e-29 4.49232104e-29 -3.84625665e-12] [-5.91629437e-30 -1.70788707e-29 -6.85938417e-09] [-1.40843064e-29 -2.19358959e-29 -8.81011042e-09] [-3.95837698e-30 -1.14268501e-29 -4.58936400e-09] [-8.88174213e-32 -2.56393811e-31 -1.02975406e-10] [ 1.09002516e-29 1.27443215e-29 5.11849985e-09] [ 5.59953279e-30 1.61644588e-29 6.49212906e-09] [-4.02388959e-30 -1.16159687e-29 -4.66531969e-09] [-5.89275783e-30 -1.70109266e-29 -6.83209578e-09] [ 1.96093032e-30 5.66071823e-30 2.27351338e-09] [-5.48089212e-30 -1.58219727e-29 -6.35457642e-09] [ 6.54080632e-30 1.88816814e-29 7.58344676e-09] [-2.86822280e-30 -8.27984603e-30 -3.32543326e-09] [ 2.48702033e-30 7.17940928e-30 2.88346502e-09] [ 5.90793584e-30 1.70547418e-29 6.84969326e-09] [ 8.66108746e-30 2.50024059e-29 1.00417124e-08] [ 3.43830363e-30 9.92552763e-30 3.98638811e-09] [ 3.99706587e-30 1.15385353e-29 4.63422012e-09] [-4.54741137e-30 -1.31272459e-29 -5.27229371e-09] [ 3.56345986e-29 -6.37575262e-29 -7.56057705e-09] [ 5.96228965e-29 -2.25922670e-29 8.97261954e-09] [-4.92059775e-30 -1.42045422e-29 -5.70496805e-09] [ 5.59125355e-31 1.61405587e-30 6.48253007e-10] [-3.97532652e-31 -1.14757792e-30 -4.60901539e-10] [-1.97818782e-30 -5.71053634e-30 -2.29352182e-09] [-1.21866940e-31 -3.51799553e-31 -1.41293199e-10] [ 4.15202897e-29 -5.61279969e-29 -4.49633042e-09] [-3.36499397e-29 6.01257457e-29 6.10194562e-09] [ 1.39642643e-30 4.03113588e-30 1.61902447e-09] [ 6.50806744e-30 1.87871724e-29 7.54548912e-09] [-7.50356372e-30 -2.16609227e-29 -8.69967298e-09] [-6.87508417e-30 1.75973307e-29 7.06761316e-09] [ 4.40876057e-29 -4.87167939e-29 -1.51977009e-09] [-3.20087967e-30 -1.86011410e-29 -7.47077333e-09]] stress = [-7.77395783e-13 -7.77395783e-13 -1.37512408e-11 1.07383204e-26 3.71986329e-27 3.29914979e-28] energy per atom = -6.4119545668697775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.