element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_mC120_15_c3ef_9f_3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9082', '1.735358', '3.0234214', '108.6507', '0.40655578', '0.078627508', '0.75590335', '0.23683671', '0.91400252', '8.2178727e-05', '0.56889531', '0.96841358', '0.37484754', '0.23610187', '0.082546011', '0.37631899', '0.14418434', '0.7646386', '0.05251622', '0.20231456', '0.89935818', '0.30638954', '0.57221105', '0.19244397', '0.37384806', '0.1064571', '0.079799042', '0.056433313', '0.26039576', '0.077687961', '0.20195344', '0.29228968', '0.76203915', '0.19736748', '0.35395104', '0.90435927', '0.45189388', '0.33211242', '0.21099019', '0.37504687', '0.28501838', '0.079574951', '0.12787147', '0.3298942', '0.95267044', '0.37779713'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.65655578 0.25 ] [0. 0.32862751 0.25 ] [0. 0.00590335 0.25 ] [0.51324547 0.16400252 0.49991782] [0.55595223 0.21841358 0.12515246] [0.39021712 0.83254601 0.12368101] [0.65833188 0.0146386 0.44748378] [0.85407498 0.14935818 0.19361046] [0.05163701 0.94244397 0.12615194] [0.19997621 0.82979904 0.44356669] [0.19155768 0.82768796 0.29804656] [0.6550778 0.01203915 0.30263252] [0.84794284 0.15435927 0.04810612] [0.29293445 0.96099019 0.12495313] [0.09285309 0.82957495 0.37212853] [0.79790293 0.20267044 0.12220287]] spacegroup = 15 cell = [[6.9082, 0, 0], [0, 11.9882, 0], [0.22876416524703, 0, 19.789577806681]] ========================================= Step Time Energy fmax BFGS: 0 16:45:09 -1742.559421 3.714347 BFGS: 1 16:45:10 -1748.610650 1.327646 BFGS: 2 16:45:10 -1750.064351 0.934673 BFGS: 3 16:45:10 -1750.409014 0.282994 BFGS: 4 16:45:11 -1750.440344 0.204554 BFGS: 5 16:45:11 -1750.513231 0.345435 BFGS: 6 16:45:12 -1750.576937 0.449657 BFGS: 7 16:45:12 -1750.642704 0.360766 BFGS: 8 16:45:13 -1750.683924 0.178024 BFGS: 9 16:45:14 -1750.703211 0.109557 BFGS: 10 16:45:14 -1750.715895 0.108925 BFGS: 11 16:45:16 -1750.727965 0.112205 BFGS: 12 16:45:16 -1750.740423 0.088344 BFGS: 13 16:45:17 -1750.749105 0.077044 BFGS: 14 16:45:17 -1750.756187 0.087841 BFGS: 15 16:45:18 -1750.764679 0.101214 BFGS: 16 16:45:20 -1750.776180 0.098689 BFGS: 17 16:45:21 -1750.790038 0.104853 BFGS: 18 16:45:23 -1750.802323 0.095214 BFGS: 19 16:45:23 -1750.812251 0.086909 BFGS: 20 16:45:24 -1750.823271 0.091769 BFGS: 21 16:45:25 -1750.836179 0.078516 BFGS: 22 16:45:26 -1750.844135 0.068871 BFGS: 23 16:45:26 -1750.846227 0.058974 BFGS: 24 16:45:27 -1750.849223 0.059981 BFGS: 25 16:45:28 -1750.851448 0.064630 BFGS: 26 16:45:29 -1750.853853 0.068471 BFGS: 27 16:45:29 -1750.857888 0.069665 BFGS: 28 16:45:30 -1750.863681 0.065741 BFGS: 29 16:45:31 -1750.867716 0.058446 BFGS: 30 16:45:33 -1750.869109 0.052756 BFGS: 31 16:45:33 -1750.870414 0.050205 BFGS: 32 16:45:34 -1750.872851 0.050152 BFGS: 33 16:45:35 -1750.872301 0.052344 BFGS: 34 16:45:35 -1750.872927 0.054794 BFGS: 35 16:45:36 -1750.874078 0.056594 BFGS: 36 16:45:37 -1750.874896 0.057646 BFGS: 37 16:45:38 -1750.875124 0.056916 BFGS: 38 16:45:39 -1750.876761 0.053670 BFGS: 39 16:45:40 -1750.876725 0.049212 BFGS: 40 16:45:41 -1750.878611 0.044862 BFGS: 41 16:45:41 -1750.880501 0.041199 BFGS: 42 16:45:41 -1750.883127 0.048964 BFGS: 43 16:45:42 -1750.885330 0.046462 BFGS: 44 16:45:42 -1750.887199 0.041503 BFGS: 45 16:45:43 -1750.888472 0.042294 BFGS: 46 16:45:43 -1750.888883 0.041919 BFGS: 47 16:45:44 -1750.891456 0.043889 BFGS: 48 16:45:44 -1750.894281 0.055185 BFGS: 49 16:45:45 -1750.895840 0.060973 BFGS: 50 16:45:45 -1750.898758 0.060900 BFGS: 51 16:45:46 -1750.899546 0.055148 BFGS: 52 16:45:47 -1750.901230 0.044586 BFGS: 53 16:45:47 -1750.902396 0.046940 BFGS: 54 16:45:48 -1750.904297 0.048705 BFGS: 55 16:45:48 -1750.906206 0.046783 BFGS: 56 16:45:49 -1750.907463 0.046408 BFGS: 57 16:45:50 -1750.908522 0.038399 BFGS: 58 16:45:50 -1750.909384 0.028449 BFGS: 59 16:45:51 -1750.908716 0.028365 BFGS: 60 16:45:51 -1750.909622 0.028632 BFGS: 61 16:45:51 -1750.911042 0.028910 BFGS: 62 16:45:51 -1750.911479 0.028920 BFGS: 63 16:45:52 -1750.911887 0.028539 BFGS: 64 16:45:53 -1750.912146 0.027642 BFGS: 65 16:45:53 -1750.912433 0.026748 BFGS: 66 16:45:54 -1750.913124 0.026683 BFGS: 67 16:45:54 -1750.913661 0.037344 BFGS: 68 16:45:55 -1750.914026 0.038962 BFGS: 69 16:45:55 -1750.914873 0.029612 BFGS: 70 16:45:56 -1750.915868 0.028892 BFGS: 71 16:45:56 -1750.918225 0.025234 BFGS: 72 16:45:57 -1750.918665 0.025585 BFGS: 73 16:45:57 -1750.918646 0.026089 BFGS: 74 16:45:58 -1750.919209 0.026486 BFGS: 75 16:45:58 -1750.919850 0.026437 BFGS: 76 16:45:59 -1750.920468 0.025984 BFGS: 77 16:46:00 -1750.920920 0.025576 BFGS: 78 16:46:00 -1750.921313 0.025292 BFGS: 79 16:46:01 -1750.921808 0.025037 BFGS: 80 16:46:02 -1750.922204 0.024813 BFGS: 81 16:46:02 -1750.922325 0.024838 BFGS: 82 16:46:03 -1750.922753 0.024986 BFGS: 83 16:46:03 -1750.923068 0.025175 BFGS: 84 16:46:04 -1750.924013 0.029348 BFGS: 85 16:46:04 -1750.925387 0.042142 BFGS: 86 16:46:05 -1750.926674 0.045013 BFGS: 87 16:46:05 -1750.926777 0.037498 BFGS: 88 16:46:06 -1750.929042 0.028424 BFGS: 89 16:46:06 -1750.930440 0.038666 BFGS: 90 16:46:07 -1750.931459 0.039694 BFGS: 91 16:46:07 -1750.932510 0.028474 BFGS: 92 16:46:08 -1750.935228 0.022518 BFGS: 93 16:46:08 -1750.935582 0.017140 BFGS: 94 16:46:09 -1750.936554 0.019258 BFGS: 95 16:46:09 -1750.938278 0.019159 BFGS: 96 16:46:10 -1750.939676 0.017982 BFGS: 97 16:46:11 -1750.940210 0.023163 BFGS: 98 16:46:11 -1750.940445 0.022983 BFGS: 99 16:46:12 -1750.940455 0.017900 BFGS: 100 16:46:12 -1750.940181 0.014878 BFGS: 101 16:46:13 -1750.940399 0.012774 BFGS: 102 16:46:13 -1750.940270 0.014197 BFGS: 103 16:46:14 -1750.940720 0.013982 BFGS: 104 16:46:14 -1750.940874 0.012953 BFGS: 105 16:46:15 -1750.941057 0.012156 BFGS: 106 16:46:15 -1750.941295 0.009872 BFGS: 107 16:46:16 -1750.941092 0.006879 BFGS: 108 16:46:16 -1750.941399 0.006765 BFGS: 109 16:46:17 -1750.941396 0.006658 BFGS: 110 16:46:17 -1750.941405 0.006493 BFGS: 111 16:46:18 -1750.941417 0.006378 BFGS: 112 16:46:18 -1750.941422 0.006337 BFGS: 113 16:46:19 -1750.941426 0.006331 BFGS: 114 16:46:19 -1750.941427 0.006337 BFGS: 115 16:46:20 -1750.941433 0.006337 BFGS: 116 16:46:20 -1750.941165 0.006323 BFGS: 117 16:46:22 -1750.941489 0.006123 BFGS: 118 16:46:22 -1750.941487 0.005916 BFGS: 119 16:46:23 -1750.941478 0.005617 BFGS: 120 16:46:24 -1750.941523 0.005289 BFGS: 121 16:46:25 -1750.941542 0.004883 BFGS: 122 16:46:26 -1750.941549 0.004438 BFGS: 123 16:46:26 -1750.941540 0.004069 BFGS: 124 16:46:27 -1750.941559 0.003781 BFGS: 125 16:46:27 -1750.941548 0.003442 BFGS: 126 16:46:27 -1750.941545 0.002952 BFGS: 127 16:46:28 -1750.941552 0.002426 BFGS: 128 16:46:28 -1750.941575 0.002561 BFGS: 129 16:46:28 -1750.941535 0.002713 BFGS: 130 16:46:29 -1750.941317 0.002960 BFGS: 131 16:46:29 -1750.941583 0.002883 BFGS: 132 16:46:30 -1750.941282 0.002956 BFGS: 133 16:46:30 -1750.941566 0.003006 BFGS: 134 16:46:30 -1750.941308 0.002941 BFGS: 135 16:46:31 -1750.941567 0.002949 BFGS: 136 16:46:31 -1750.941317 0.002852 BFGS: 137 16:46:32 -1750.941569 0.002805 BFGS: 138 16:46:32 -1750.941570 0.002676 BFGS: 139 16:46:32 -1750.941576 0.002520 BFGS: 140 16:46:33 -1750.941572 0.002293 BFGS: 141 16:46:34 -1750.941568 0.002255 BFGS: 142 16:46:35 -1750.941620 0.002277 BFGS: 143 16:46:36 -1750.941351 0.001677 BFGS: 144 16:46:36 -1750.941332 0.001515 BFGS: 145 16:46:36 -1750.941620 0.001551 BFGS: 146 16:46:37 -1750.941618 0.001761 BFGS: 147 16:46:37 -1750.941634 0.001815 BFGS: 148 16:46:38 -1750.941662 0.001407 BFGS: 149 16:46:39 -1750.942183 0.000928 BFGS: 150 16:46:40 -1750.942180 0.000691 BFGS: 151 16:46:41 -1750.942192 0.000516 BFGS: 152 16:46:41 -1750.942188 0.000397 BFGS: 153 16:46:42 -1750.942184 0.000178 BFGS: 154 16:46:43 -1750.941912 0.000149 BFGS: 155 16:46:43 -1750.941924 0.000078 BFGS: 156 16:46:45 -1750.941904 0.000029 BFGS: 157 16:46:46 -1750.942193 0.000087 BFGS: 158 16:46:46 -1750.942196 0.000069 BFGS: 159 16:46:46 -1750.942187 0.000029 BFGS: 160 16:46:47 -1750.942181 0.000004 BFGS: 161 16:46:48 -1750.942182 0.000002 BFGS: 162 16:46:48 -1750.941910 0.000094 BFGS: 163 16:46:49 -1750.941906 0.000086 BFGS: 164 16:46:49 -1750.941922 0.000070 BFGS: 165 16:46:50 -1750.942187 0.000046 BFGS: 166 16:46:50 -1750.942184 0.000021 BFGS: 167 16:46:51 -1750.942195 0.000002 BFGS: 168 16:46:51 -1750.942181 0.000003 BFGS: 169 16:46:52 -1750.942197 0.000004 BFGS: 170 16:46:52 -1750.941923 0.000092 BFGS: 171 16:46:53 -1750.942173 0.000004 BFGS: 172 16:46:53 -1750.942184 0.000004 BFGS: 173 16:46:54 -1750.942173 0.000003 BFGS: 174 16:46:54 -1750.942181 0.000004 BFGS: 175 16:46:54 -1750.942175 0.000003 BFGS: 176 16:46:55 -1750.942178 0.000003 BFGS: 177 16:46:55 -1750.942180 0.000003 BFGS: 178 16:46:56 -1750.941905 0.000092 BFGS: 179 16:46:56 -1750.942179 0.000004 BFGS: 180 16:46:56 -1750.942166 0.000004 BFGS: 181 16:46:57 -1750.942178 0.000003 BFGS: 182 16:46:57 -1750.941924 0.000091 BFGS: 183 16:46:58 -1750.942168 0.000003 BFGS: 184 16:46:58 -1750.941915 0.000092 BFGS: 185 16:46:59 -1750.941910 0.000091 BFGS: 186 16:47:00 -1750.942182 0.000004 BFGS: 187 16:47:00 -1750.942170 0.000004 BFGS: 188 16:47:00 -1750.942178 0.000003 BFGS: 189 16:47:01 -1750.942164 0.000003 BFGS: 190 16:47:01 -1750.941912 0.000091 BFGS: 191 16:47:02 -1750.942192 0.000004 BFGS: 192 16:47:02 -1750.941912 0.000091 BFGS: 193 16:47:03 -1750.942173 0.000004 BFGS: 194 16:47:03 -1750.942168 0.000003 BFGS: 195 16:47:04 -1750.942172 0.000003 BFGS: 196 16:47:04 -1750.942170 0.000003 BFGS: 197 16:47:05 -1750.942169 0.000004 BFGS: 198 16:47:05 -1750.942174 0.000003 BFGS: 199 16:47:06 -1750.942180 0.000004 BFGS: 200 16:47:07 -1750.942166 0.000003 BFGS: 201 16:47:07 -1750.942168 0.000003 BFGS: 202 16:47:08 -1750.941910 0.000091 BFGS: 203 16:47:09 -1750.941906 0.000092 BFGS: 204 16:47:10 -1750.941913 0.000091 BFGS: 205 16:47:11 -1750.941912 0.000091 BFGS: 206 16:47:11 -1750.942168 0.000004 BFGS: 207 16:47:12 -1750.941906 0.000091 BFGS: 208 16:47:12 -1750.942177 0.000004 BFGS: 209 16:47:13 -1750.942173 0.000004 BFGS: 210 16:47:13 -1750.941897 0.000092 BFGS: 211 16:47:14 -1750.941890 0.000092 BFGS: 212 16:47:14 -1750.942173 0.000003 BFGS: 213 16:47:15 -1750.942177 0.000004 BFGS: 214 16:47:15 -1750.942172 0.000003 BFGS: 215 16:47:15 -1750.941900 0.000090 BFGS: 216 16:47:15 -1750.942173 0.000004 BFGS: 217 16:47:16 -1750.941910 0.000092 BFGS: 218 16:47:16 -1750.942178 0.000003 BFGS: 219 16:47:16 -1750.942179 0.000004 BFGS: 220 16:47:17 -1750.942185 0.000003 BFGS: 221 16:47:17 -1750.942172 0.000003 BFGS: 222 16:47:18 -1750.942175 0.000003 BFGS: 223 16:47:18 -1750.942171 0.000004 BFGS: 224 16:47:19 -1750.941910 0.000092 BFGS: 225 16:47:20 -1750.942176 0.000003 BFGS: 226 16:47:20 -1750.942177 0.000003 BFGS: 227 16:47:20 -1750.942175 0.000003 BFGS: 228 16:47:21 -1750.942169 0.000003 BFGS: 229 16:47:21 -1750.941913 0.000091 BFGS: 230 16:47:22 -1750.942170 0.000004 BFGS: 231 16:47:22 -1750.942176 0.000003 BFGS: 232 16:47:23 -1750.942180 0.000004 BFGS: 233 16:47:24 -1750.941901 0.000092 BFGS: 234 16:47:25 -1750.942169 0.000003 BFGS: 235 16:47:25 -1750.942179 0.000003 BFGS: 236 16:47:25 -1750.942181 0.000004 BFGS: 237 16:47:26 -1750.941902 0.000092 BFGS: 238 16:47:27 -1750.942172 0.000003 BFGS: 239 16:47:27 -1750.941908 0.000092 BFGS: 240 16:47:27 -1750.942171 0.000003 BFGS: 241 16:47:28 -1750.942177 0.000004 BFGS: 242 16:47:29 -1750.942170 0.000003 BFGS: 243 16:47:29 -1750.942176 0.000003 BFGS: 244 16:47:30 -1750.942169 0.000003 BFGS: 245 16:47:30 -1750.942177 0.000004 BFGS: 246 16:47:31 -1750.942172 0.000003 BFGS: 247 16:47:31 -1750.942173 0.000003 BFGS: 248 16:47:32 -1750.942180 0.000004 BFGS: 249 16:47:32 -1750.941907 0.000091 BFGS: 250 16:47:32 -1750.942181 0.000003 BFGS: 251 16:47:33 -1750.942171 0.000003 BFGS: 252 16:47:33 -1750.942177 0.000004 BFGS: 253 16:47:34 -1750.942172 0.000003 BFGS: 254 16:47:34 -1750.941911 0.000091 BFGS: 255 16:47:34 -1750.941903 0.000092 BFGS: 256 16:47:35 -1750.942182 0.000004 BFGS: 257 16:47:35 -1750.942167 0.000003 BFGS: 258 16:47:36 -1750.941905 0.000092 BFGS: 259 16:47:36 -1750.942183 0.000003 BFGS: 260 16:47:36 -1750.942180 0.000004 BFGS: 261 16:47:37 -1750.942168 0.000003 BFGS: 262 16:47:37 -1750.941903 0.000092 BFGS: 263 16:47:38 -1750.942177 0.000003 BFGS: 264 16:47:38 -1750.942183 0.000004 BFGS: 265 16:47:39 -1750.942166 0.000003 BFGS: 266 16:47:39 -1750.941900 0.000092 BFGS: 267 16:47:40 -1750.942184 0.000003 BFGS: 268 16:47:40 -1750.942180 0.000004 BFGS: 269 16:47:41 -1750.942163 0.000003 BFGS: 270 16:47:41 -1750.942169 0.000003 BFGS: 271 16:47:42 -1750.941911 0.000092 BFGS: 272 16:47:42 -1750.942174 0.000003 BFGS: 273 16:47:42 -1750.942175 0.000004 BFGS: 274 16:47:43 -1750.942171 0.000003 BFGS: 275 16:47:43 -1750.942182 0.000004 BFGS: 276 16:47:44 -1750.942170 0.000003 BFGS: 277 16:47:44 -1750.942178 0.000004 BFGS: 278 16:47:45 -1750.942172 0.000003 BFGS: 279 16:47:45 -1750.942178 0.000003 BFGS: 280 16:47:46 -1750.941907 0.000092 BFGS: 281 16:47:46 -1750.942172 0.000003 BFGS: 282 16:47:47 -1750.942179 0.000004 BFGS: 283 16:47:47 -1750.941905 0.000092 BFGS: 284 16:47:47 -1750.942178 0.000004 BFGS: 285 16:47:48 -1750.941907 0.000092 BFGS: 286 16:47:48 -1750.941917 0.000092 BFGS: 287 16:47:49 -1750.942174 0.000003 BFGS: 288 16:47:49 -1750.942171 0.000003 BFGS: 289 16:47:49 -1750.942178 0.000003 BFGS: 290 16:47:50 -1750.942173 0.000003 BFGS: 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-1750.942182 0.000004 BFGS: 1971 16:56:21 -1750.941902 0.000092 BFGS: 1972 16:56:21 -1750.942175 0.000003 BFGS: 1973 16:56:21 -1750.942179 0.000004 BFGS: 1974 16:56:21 -1750.942176 0.000003 BFGS: 1975 16:56:21 -1750.942175 0.000003 BFGS: 1976 16:56:21 -1750.942178 0.000004 BFGS: 1977 16:56:21 -1750.942170 0.000003 BFGS: 1978 16:56:22 -1750.942181 0.000004 BFGS: 1979 16:56:22 -1750.942171 0.000003 BFGS: 1980 16:56:22 -1750.942172 0.000003 BFGS: 1981 16:56:22 -1750.942179 0.000004 BFGS: 1982 16:56:22 -1750.942175 0.000003 BFGS: 1983 16:56:22 -1750.942173 0.000003 BFGS: 1984 16:56:23 -1750.941909 0.000091 BFGS: 1985 16:56:23 -1750.941904 0.000092 BFGS: 1986 16:56:23 -1750.942179 0.000003 BFGS: 1987 16:56:23 -1750.942177 0.000004 BFGS: 1988 16:56:23 -1750.942173 0.000003 BFGS: 1989 16:56:23 -1750.942171 0.000003 BFGS: 1990 16:56:23 -1750.942181 0.000004 BFGS: 1991 16:56:23 -1750.941902 0.000092 BFGS: 1992 16:56:23 -1750.942186 0.000003 BFGS: 1993 16:56:23 -1750.942172 0.000003 BFGS: 1994 16:56:23 -1750.942174 0.000003 BFGS: 1995 16:56:24 -1750.942172 0.000003 BFGS: 1996 16:56:24 -1750.941908 0.000091 BFGS: 1997 16:56:24 -1750.942179 0.000003 BFGS: 1998 16:56:24 -1750.941908 0.000092 BFGS: 1999 16:56:24 -1750.941912 0.000091 BFGS: 2000 16:56:24 -1750.942177 0.000003 BFGS: 2001 16:56:24 -1750.942173 0.000003 BFGS: 2002 16:56:25 -1750.942181 0.000004 BFGS: 2003 16:56:25 -1750.942168 0.000003 BFGS: 2004 16:56:25 -1750.942181 0.000004 BFGS: 2005 16:56:25 -1750.942173 0.000003 BFGS: 2006 16:56:26 -1750.942172 0.000003 BFGS: 2007 16:56:26 -1750.942182 0.000003 BFGS: 2008 16:56:26 -1750.942173 0.000003 BFGS: 2009 16:56:26 -1750.942172 0.000003 BFGS: 2010 16:56:26 -1750.942180 0.000004 BFGS: 2011 16:56:26 -1750.942169 0.000003 BFGS: 2012 16:56:26 -1750.942179 0.000004 BFGS: 2013 16:56:26 -1750.942171 0.000003 BFGS: 2014 16:56:27 -1750.941908 0.000092 BFGS: 2015 16:56:27 -1750.942182 0.000004 BFGS: 2016 16:56:27 -1750.941904 0.000092 BFGS: 2017 16:56:27 -1750.942175 0.000003 BFGS: 2018 16:56:27 -1750.942180 0.000004 BFGS: 2019 16:56:27 -1750.941904 0.000092 BFGS: 2020 16:56:27 -1750.942177 0.000003 BFGS: 2021 16:56:27 -1750.942169 0.000003 BFGS: 2022 16:56:28 -1750.942182 0.000003 BFGS: 2023 16:56:28 -1750.942172 0.000003 BFGS: 2024 16:56:28 -1750.941912 0.000091 BFGS: 2025 16:56:28 -1750.942174 0.000003 BFGS: 2026 16:56:28 -1750.942173 0.000003 BFGS: 2027 16:56:28 -1750.942178 0.000004 BFGS: 2028 16:56:29 -1750.942174 0.000003 BFGS: 2029 16:56:29 -1750.942174 0.000003 BFGS: 2030 16:56:29 -1750.942180 0.000004 BFGS: 2031 16:56:29 -1750.942170 0.000003 BFGS: 2032 16:56:29 -1750.942180 0.000004 BFGS: 2033 16:56:29 -1750.942168 0.000003 BFGS: 2034 16:56:30 -1750.942181 0.000004 BFGS: 2035 16:56:30 -1750.942171 0.000003 BFGS: 2036 16:56:30 -1750.941908 0.000092 BFGS: 2037 16:56:30 -1750.942175 0.000003 BFGS: 2038 16:56:30 -1750.942179 0.000004 BFGS: 2039 16:56:30 -1750.942172 0.000003 BFGS: 2040 16:56:30 -1750.942177 0.000004 BFGS: 2041 16:56:30 -1750.942174 0.000003 BFGS: 2042 16:56:31 -1750.942172 0.000003 BFGS: 2043 16:56:31 -1750.942183 0.000004 BFGS: 2044 16:56:31 -1750.942172 0.000003 BFGS: 2045 16:56:31 -1750.942169 0.000003 BFGS: 2046 16:56:31 -1750.942180 0.000004 BFGS: 2047 16:56:31 -1750.942175 0.000003 BFGS: 2048 16:56:31 -1750.942173 0.000003 BFGS: 2049 16:56:32 -1750.942177 0.000004 BFGS: 2050 16:56:32 -1750.942171 0.000003 BFGS: 2051 16:56:32 -1750.942178 0.000004 BFGS: 2052 16:56:32 -1750.942170 0.000003 BFGS: 2053 16:56:33 -1750.942180 0.000004 BFGS: 2054 16:56:33 -1750.942175 0.000003 BFGS: 2055 16:56:34 -1750.942172 0.000003 BFGS: 2056 16:56:35 -1750.942177 0.000004 BFGS: 2057 16:56:35 -1750.942172 0.000003 BFGS: 2058 16:56:35 -1750.942174 0.000003 BFGS: 2059 16:56:36 -1750.942179 0.000003 BFGS: 2060 16:56:36 -1750.942175 0.000003 BFGS: 2061 16:56:36 -1750.942172 0.000003 BFGS: 2062 16:56:36 -1750.942177 0.000004 BFGS: 2063 16:56:36 -1750.942173 0.000003 BFGS: 2064 16:56:37 -1750.942177 0.000004 BFGS: 2065 16:56:37 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16:56:42 -1750.942179 0.000004 BFGS: 2090 16:56:42 -1750.941903 0.000092 BFGS: 2091 16:56:42 -1750.942183 0.000004 BFGS: 2092 16:56:42 -1750.942172 0.000003 BFGS: 2093 16:56:42 -1750.941907 0.000092 BFGS: 2094 16:56:42 -1750.942175 0.000003 BFGS: 2095 16:56:43 -1750.942179 0.000004 BFGS: 2096 16:56:43 -1750.942170 0.000003 BFGS: 2097 16:56:43 -1750.941911 0.000091 BFGS: 2098 16:56:43 -1750.942177 0.000003 BFGS: 2099 16:56:43 -1750.942173 0.000003 BFGS: 2100 16:56:44 -1750.942181 0.000004 BFGS: 2101 16:56:44 -1750.942170 0.000003 BFGS: 2102 16:56:44 -1750.942172 0.000003 BFGS: 2103 16:56:44 -1750.942180 0.000004 BFGS: 2104 16:56:44 -1750.942175 0.000003 BFGS: 2105 16:56:45 -1750.942178 0.000004 BFGS: 2106 16:56:45 -1750.941904 0.000092 BFGS: 2107 16:56:45 -1750.942175 0.000003 BFGS: 2108 16:56:45 -1750.941902 0.000092 BFGS: 2109 16:56:46 -1750.941918 0.000092 BFGS: 2110 16:56:46 -1750.942175 0.000003 BFGS: 2111 16:56:46 -1750.942172 0.000003 BFGS: 2112 16:56:47 -1750.942182 0.000004 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16:57:00 -1750.942173 0.000003 BFGS: 2185 16:57:00 -1750.942179 0.000004 BFGS: 2186 16:57:01 -1750.942175 0.000003 BFGS: 2187 16:57:01 -1750.942172 0.000003 BFGS: 2188 16:57:01 -1750.942182 0.000004 BFGS: 2189 16:57:01 -1750.942172 0.000003 BFGS: 2190 16:57:01 -1750.942177 0.000004 BFGS: 2191 16:57:01 -1750.942171 0.000003 BFGS: 2192 16:57:01 -1750.942179 0.000004 BFGS: 2193 16:57:01 -1750.942176 0.000003 BFGS: 2194 16:57:01 -1750.942173 0.000003 BFGS: 2195 16:57:01 -1750.942176 0.000004 BFGS: 2196 16:57:02 -1750.942173 0.000003 BFGS: 2197 16:57:02 -1750.942172 0.000003 BFGS: 2198 16:57:02 -1750.942178 0.000004 BFGS: 2199 16:57:02 -1750.942171 0.000003 BFGS: 2200 16:57:03 -1750.942179 0.000003 BFGS: 2201 16:57:04 -1750.941907 0.000092 BFGS: 2202 16:57:04 -1750.942174 0.000003 BFGS: 2203 16:57:04 -1750.942172 0.000003 BFGS: 2204 16:57:05 -1750.942178 0.000004 BFGS: 2205 16:57:05 -1750.941905 0.000092 BFGS: 2206 16:57:05 -1750.941903 0.000092 BFGS: 2207 16:57:05 -1750.941908 0.000092 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17:10:23 -1750.942174 0.000003 BFGS: 9690 17:10:23 -1750.942179 0.000004 BFGS: 9691 17:10:23 -1750.942173 0.000003 BFGS: 9692 17:10:23 -1750.942182 0.000004 BFGS: 9693 17:10:23 -1750.942172 0.000003 BFGS: 9694 17:10:23 -1750.942178 0.000004 BFGS: 9695 17:10:23 -1750.942174 0.000004 BFGS: 9696 17:10:23 -1750.942171 0.000003 BFGS: 9697 17:10:23 -1750.942180 0.000004 BFGS: 9698 17:10:23 -1750.942173 0.000003 BFGS: 9699 17:10:23 -1750.942179 0.000004 BFGS: 9700 17:10:23 -1750.942175 0.000003 BFGS: 9701 17:10:23 -1750.941905 0.000091 BFGS: 9702 17:10:23 -1750.942174 0.000003 BFGS: 9703 17:10:23 -1750.942179 0.000004 BFGS: 9704 17:10:23 -1750.942172 0.000004 BFGS: 9705 17:10:23 -1750.942179 0.000004 BFGS: 9706 17:10:23 -1750.942173 0.000003 BFGS: 9707 17:10:23 -1750.942179 0.000004 BFGS: 9708 17:10:24 -1750.941906 0.000091 BFGS: 9709 17:10:24 -1750.942174 0.000003 BFGS: 9710 17:10:24 -1750.941913 0.000091 BFGS: 9711 17:10:24 -1750.941904 0.000091 BFGS: 9712 17:10:24 -1750.942173 0.000003 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17:10:27 -1750.942173 0.000003 BFGS: 9785 17:10:27 -1750.941910 0.000091 BFGS: 9786 17:10:27 -1750.942173 0.000003 BFGS: 9787 17:10:27 -1750.942174 0.000004 BFGS: 9788 17:10:27 -1750.941912 0.000091 BFGS: 9789 17:10:27 -1750.941902 0.000092 BFGS: 9790 17:10:27 -1750.942176 0.000003 BFGS: 9791 17:10:27 -1750.942180 0.000004 BFGS: 9792 17:10:27 -1750.942175 0.000003 BFGS: 9793 17:10:27 -1750.942178 0.000004 BFGS: 9794 17:10:27 -1750.942174 0.000004 BFGS: 9795 17:10:27 -1750.942178 0.000004 BFGS: 9796 17:10:27 -1750.942174 0.000003 BFGS: 9797 17:10:27 -1750.942180 0.000004 BFGS: 9798 17:10:27 -1750.942172 0.000003 BFGS: 9799 17:10:27 -1750.942175 0.000003 BFGS: 9800 17:10:27 -1750.942180 0.000004 BFGS: 9801 17:10:27 -1750.942173 0.000003 BFGS: 9802 17:10:27 -1750.942177 0.000004 BFGS: 9803 17:10:27 -1750.942175 0.000003 BFGS: 9804 17:10:27 -1750.942179 0.000004 BFGS: 9805 17:10:27 -1750.942171 0.000003 BFGS: 9806 17:10:27 -1750.942179 0.000004 BFGS: 9807 17:10:27 -1750.942174 0.000003 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0.000003 BFGS: 9832 17:10:29 -1750.942178 0.000004 BFGS: 9833 17:10:29 -1750.942173 0.000003 BFGS: 9834 17:10:29 -1750.942179 0.000004 BFGS: 9835 17:10:29 -1750.942174 0.000004 BFGS: 9836 17:10:29 -1750.942179 0.000004 BFGS: 9837 17:10:29 -1750.941906 0.000091 BFGS: 9838 17:10:29 -1750.942175 0.000003 BFGS: 9839 17:10:29 -1750.942177 0.000004 BFGS: 9840 17:10:29 -1750.942175 0.000003 BFGS: 9841 17:10:29 -1750.942174 0.000003 BFGS: 9842 17:10:29 -1750.942179 0.000004 BFGS: 9843 17:10:30 -1750.942173 0.000003 BFGS: 9844 17:10:30 -1750.941913 0.000091 BFGS: 9845 17:10:30 -1750.942171 0.000003 BFGS: 9846 17:10:30 -1750.942181 0.000004 BFGS: 9847 17:10:30 -1750.942173 0.000003 BFGS: 9848 17:10:30 -1750.942174 0.000003 BFGS: 9849 17:10:30 -1750.942179 0.000004 BFGS: 9850 17:10:30 -1750.942171 0.000003 BFGS: 9851 17:10:30 -1750.942181 0.000004 BFGS: 9852 17:10:30 -1750.942174 0.000003 BFGS: 9853 17:10:30 -1750.942183 0.000004 BFGS: 9854 17:10:30 -1750.942170 0.000003 BFGS: 9855 17:10:30 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17:10:31 -1750.942181 0.000004 BFGS: 9880 17:10:31 -1750.942174 0.000003 BFGS: 9881 17:10:31 -1750.942170 0.000003 BFGS: 9882 17:10:31 -1750.941914 0.000091 BFGS: 9883 17:10:31 -1750.942174 0.000003 BFGS: 9884 17:10:32 -1750.942179 0.000004 BFGS: 9885 17:10:32 -1750.941906 0.000092 BFGS: 9886 17:10:32 -1750.942179 0.000004 BFGS: 9887 17:10:32 -1750.942173 0.000003 BFGS: 9888 17:10:32 -1750.942175 0.000003 BFGS: 9889 17:10:32 -1750.942179 0.000004 BFGS: 9890 17:10:32 -1750.942173 0.000003 BFGS: 9891 17:10:32 -1750.942177 0.000004 BFGS: 9892 17:10:32 -1750.942174 0.000003 BFGS: 9893 17:10:32 -1750.942172 0.000003 BFGS: 9894 17:10:32 -1750.942179 0.000004 BFGS: 9895 17:10:32 -1750.942174 0.000003 BFGS: 9896 17:10:32 -1750.942179 0.000004 BFGS: 9897 17:10:32 -1750.942174 0.000003 BFGS: 9898 17:10:32 -1750.942178 0.000004 BFGS: 9899 17:10:32 -1750.942175 0.000003 BFGS: 9900 17:10:32 -1750.942178 0.000004 BFGS: 9901 17:10:32 -1750.942174 0.000004 BFGS: 9902 17:10:32 -1750.942171 0.000003 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0.000003 BFGS: 9927 17:10:34 -1750.942172 0.000003 BFGS: 9928 17:10:34 -1750.942181 0.000004 BFGS: 9929 17:10:34 -1750.942173 0.000003 BFGS: 9930 17:10:34 -1750.942182 0.000004 BFGS: 9931 17:10:34 -1750.942171 0.000004 BFGS: 9932 17:10:34 -1750.942180 0.000004 BFGS: 9933 17:10:34 -1750.942172 0.000003 BFGS: 9934 17:10:34 -1750.942174 0.000003 BFGS: 9935 17:10:34 -1750.941912 0.000091 BFGS: 9936 17:10:34 -1750.942171 0.000003 BFGS: 9937 17:10:34 -1750.941907 0.000092 BFGS: 9938 17:10:34 -1750.942174 0.000003 BFGS: 9939 17:10:34 -1750.942181 0.000004 BFGS: 9940 17:10:34 -1750.942172 0.000003 BFGS: 9941 17:10:34 -1750.942181 0.000004 BFGS: 9942 17:10:34 -1750.942172 0.000003 BFGS: 9943 17:10:34 -1750.942180 0.000004 BFGS: 9944 17:10:34 -1750.942170 0.000003 BFGS: 9945 17:10:34 -1750.942180 0.000004 BFGS: 9946 17:10:35 -1750.942175 0.000003 BFGS: 9947 17:10:35 -1750.942179 0.000004 BFGS: 9948 17:10:35 -1750.942171 0.000003 BFGS: 9949 17:10:35 -1750.942181 0.000004 BFGS: 9950 17:10:35 -1750.942171 0.000003 BFGS: 9951 17:10:35 -1750.941906 0.000091 BFGS: 9952 17:10:35 -1750.942173 0.000003 BFGS: 9953 17:10:35 -1750.942181 0.000004 BFGS: 9954 17:10:35 -1750.942172 0.000003 BFGS: 9955 17:10:35 -1750.942181 0.000004 BFGS: 9956 17:10:35 -1750.942172 0.000004 BFGS: 9957 17:10:35 -1750.942179 0.000004 BFGS: 9958 17:10:35 -1750.942175 0.000003 BFGS: 9959 17:10:35 -1750.942178 0.000004 BFGS: 9960 17:10:35 -1750.942173 0.000003 BFGS: 9961 17:10:35 -1750.942182 0.000004 BFGS: 9962 17:10:35 -1750.942172 0.000003 BFGS: 9963 17:10:35 -1750.942181 0.000004 BFGS: 9964 17:10:35 -1750.942173 0.000003 BFGS: 9965 17:10:35 -1750.941905 0.000092 BFGS: 9966 17:10:35 -1750.942174 0.000003 BFGS: 9967 17:10:35 -1750.942181 0.000004 BFGS: 9968 17:10:35 -1750.942171 0.000003 BFGS: 9969 17:10:35 -1750.941914 0.000091 BFGS: 9970 17:10:36 -1750.942173 0.000003 BFGS: 9971 17:10:36 -1750.942176 0.000003 BFGS: 9972 17:10:36 -1750.941909 0.000091 BFGS: 9973 17:10:36 -1750.942175 0.000003 BFGS: 9974 17:10:36 -1750.942177 0.000004 BFGS: 9975 17:10:36 -1750.942175 0.000003 BFGS: 9976 17:10:36 -1750.941913 0.000091 BFGS: 9977 17:10:36 -1750.941905 0.000092 BFGS: 9978 17:10:36 -1750.941906 0.000092 BFGS: 9979 17:10:36 -1750.941905 0.000092 BFGS: 9980 17:10:36 -1750.941911 0.000091 BFGS: 9981 17:10:36 -1750.942170 0.000003 BFGS: 9982 17:10:36 -1750.942172 0.000003 BFGS: 9983 17:10:36 -1750.942182 0.000004 BFGS: 9984 17:10:36 -1750.942173 0.000003 BFGS: 9985 17:10:36 -1750.941913 0.000091 BFGS: 9986 17:10:36 -1750.942173 0.000003 BFGS: 9987 17:10:36 -1750.942182 0.000004 BFGS: 9988 17:10:36 -1750.942172 0.000003 BFGS: 9989 17:10:36 -1750.942183 0.000004 BFGS: 9990 17:10:36 -1750.942171 0.000003 BFGS: 9991 17:10:36 -1750.942181 0.000004 BFGS: 9992 17:10:36 -1750.942174 0.000003 BFGS: 9993 17:10:36 -1750.942180 0.000004 BFGS: 9994 17:10:36 -1750.942171 0.000003 BFGS: 9995 17:10:36 -1750.942181 0.000004 BFGS: 9996 17:10:36 -1750.942170 0.000004 BFGS: 9997 17:10:36 -1750.941912 0.000091 BFGS: 9998 17:10:36 -1750.942173 0.000003 BFGS: 9999 17:10:37 -1750.942174 0.000003 BFGS: 10000 17:10:37 -1750.942179 0.000004 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.713711928084487e-06 eV/Angstrom Maximum stress component: 7.739009106792886e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 0.00000000e+00 0.00000000e+00] [1.78560318e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.92461056e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.14593055e-17 6.58455332e-01 2.50000000e-01] [5.00000000e-01 1.58455332e-01 2.50000000e-01] [4.38362249e-16 3.41544668e-01 7.50000000e-01] [5.00000000e-01 8.41544668e-01 7.50000000e-01] [9.54413949e-17 3.24516517e-01 2.50000000e-01] [5.00000000e-01 8.24516517e-01 2.50000000e-01] [4.30321971e-16 6.75483483e-01 7.50000000e-01] [5.00000000e-01 1.75483483e-01 7.50000000e-01] [9.53671424e-17 9.98683346e-01 2.50000000e-01] [5.00000000e-01 4.98683346e-01 2.50000000e-01] [4.30396223e-16 1.31665422e-03 7.50000000e-01] [5.00000000e-01 5.01316654e-01 7.50000000e-01] [5.06892501e-01 1.67324018e-01 4.99136383e-01] [4.93107499e-01 1.67324018e-01 8.63617259e-04] [6.89250082e-03 6.67324018e-01 4.99136383e-01] [9.93107499e-01 6.67324018e-01 8.63617259e-04] [4.93107499e-01 8.32675982e-01 5.00863617e-01] [5.06892501e-01 8.32675982e-01 9.99136383e-01] [9.93107499e-01 3.32675982e-01 5.00863617e-01] [6.89250082e-03 3.32675982e-01 9.99136383e-01] [5.64717399e-01 2.21060771e-01 1.26864765e-01] [4.35282601e-01 2.21060771e-01 3.73135235e-01] [6.47173992e-02 7.21060771e-01 1.26864765e-01] [9.35282601e-01 7.21060771e-01 3.73135235e-01] [4.35282601e-01 7.78939229e-01 8.73135235e-01] [5.64717399e-01 7.78939229e-01 6.26864765e-01] [9.35282601e-01 2.78939229e-01 8.73135235e-01] [6.47173992e-02 2.78939229e-01 6.26864765e-01] [3.78522693e-01 8.33505576e-01 1.22344244e-01] [6.21477307e-01 8.33505576e-01 3.77655756e-01] [8.78522693e-01 3.33505576e-01 1.22344244e-01] [1.21477307e-01 3.33505576e-01 3.77655756e-01] [6.21477307e-01 1.66494424e-01 8.77655756e-01] [3.78522693e-01 1.66494424e-01 6.22344244e-01] [1.21477307e-01 6.66494424e-01 8.77655756e-01] [8.78522693e-01 6.66494424e-01 6.22344244e-01] [6.65911738e-01 1.70055419e-02 4.43652758e-01] [3.34088262e-01 1.70055419e-02 5.63472422e-02] [1.65911738e-01 5.17005542e-01 4.43652758e-01] [8.34088262e-01 5.17005542e-01 5.63472422e-02] [3.34088262e-01 9.82994458e-01 5.56347242e-01] [6.65911738e-01 9.82994458e-01 9.43652758e-01] [8.34088262e-01 4.82994458e-01 5.56347242e-01] [1.65911738e-01 4.82994458e-01 9.43652758e-01] [8.69293244e-01 1.47793975e-01 1.85711360e-01] [1.30706756e-01 1.47793975e-01 3.14288640e-01] [3.69293244e-01 6.47793975e-01 1.85711360e-01] [6.30706756e-01 6.47793975e-01 3.14288640e-01] [1.30706756e-01 8.52206025e-01 8.14288640e-01] [8.69293244e-01 8.52206025e-01 6.85711360e-01] [6.30706756e-01 3.52206025e-01 8.14288640e-01] [3.69293244e-01 3.52206025e-01 6.85711360e-01] [5.30729842e-02 9.34240927e-01 1.25565711e-01] [9.46927016e-01 9.34240927e-01 3.74434289e-01] [5.53072984e-01 4.34240927e-01 1.25565711e-01] [4.46927016e-01 4.34240927e-01 3.74434289e-01] [9.46927016e-01 6.57590728e-02 8.74434289e-01] [5.30729842e-02 6.57590728e-02 6.25565711e-01] [4.46927016e-01 5.65759073e-01 8.74434289e-01] [5.53072984e-01 5.65759073e-01 6.25565711e-01] [2.06928706e-01 8.22081593e-01 4.35657765e-01] [7.93071294e-01 8.22081593e-01 6.43422355e-02] [7.06928706e-01 3.22081593e-01 4.35657765e-01] [2.93071294e-01 3.22081593e-01 6.43422355e-02] [7.93071294e-01 1.77918407e-01 5.64342235e-01] [2.06928706e-01 1.77918407e-01 9.35657765e-01] [2.93071294e-01 6.77918407e-01 5.64342235e-01] [7.06928706e-01 6.77918407e-01 9.35657765e-01] [1.81980805e-01 8.24534052e-01 2.97590406e-01] [8.18019195e-01 8.24534052e-01 2.02409594e-01] [6.81980805e-01 3.24534052e-01 2.97590406e-01] [3.18019195e-01 3.24534052e-01 2.02409594e-01] [8.18019195e-01 1.75465948e-01 7.02409594e-01] [1.81980805e-01 1.75465948e-01 7.97590406e-01] [3.18019195e-01 6.75465948e-01 7.02409594e-01] [6.81980805e-01 6.75465948e-01 7.97590406e-01] [6.59983347e-01 1.07917852e-02 3.06488129e-01] [3.40016653e-01 1.07917852e-02 1.93511871e-01] [1.59983347e-01 5.10791785e-01 3.06488129e-01] [8.40016653e-01 5.10791785e-01 1.93511871e-01] [3.40016653e-01 9.89208215e-01 6.93511871e-01] [6.59983347e-01 9.89208215e-01 8.06488129e-01] [8.40016653e-01 4.89208215e-01 6.93511871e-01] [1.59983347e-01 4.89208215e-01 8.06488129e-01] [8.42921327e-01 1.58977204e-01 4.78247645e-02] [1.57078673e-01 1.58977204e-01 4.52175235e-01] [3.42921327e-01 6.58977204e-01 4.78247645e-02] [6.57078673e-01 6.58977204e-01 4.52175235e-01] [1.57078673e-01 8.41022796e-01 9.52175235e-01] [8.42921327e-01 8.41022796e-01 5.47824765e-01] [6.57078673e-01 3.41022796e-01 9.52175235e-01] [3.42921327e-01 3.41022796e-01 5.47824765e-01] [2.87847782e-01 9.60543972e-01 1.24546622e-01] [7.12152218e-01 9.60543972e-01 3.75453378e-01] [7.87847782e-01 4.60543972e-01 1.24546622e-01] [2.12152218e-01 4.60543972e-01 3.75453378e-01] [7.12152218e-01 3.94560281e-02 8.75453378e-01] [2.87847782e-01 3.94560281e-02 6.24546622e-01] [2.12152218e-01 5.39456028e-01 8.75453378e-01] [7.87847782e-01 5.39456028e-01 6.24546622e-01] [9.14215115e-02 8.25261781e-01 3.69907853e-01] [9.08578489e-01 8.25261781e-01 1.30092147e-01] [5.91421511e-01 3.25261781e-01 3.69907853e-01] [4.08578489e-01 3.25261781e-01 1.30092147e-01] [9.08578489e-01 1.74738219e-01 6.30092147e-01] [9.14215115e-02 1.74738219e-01 8.69907853e-01] [4.08578489e-01 6.74738219e-01 6.30092147e-01] [5.91421511e-01 6.74738219e-01 8.69907853e-01] [8.01202145e-01 2.03653356e-01 1.20308480e-01] [1.98797855e-01 2.03653356e-01 3.79691520e-01] [3.01202145e-01 7.03653356e-01 1.20308480e-01] [6.98797855e-01 7.03653356e-01 3.79691520e-01] [1.98797855e-01 7.96346644e-01 8.79691520e-01] [8.01202145e-01 7.96346644e-01 6.20308480e-01] [6.98797855e-01 2.96346644e-01 8.79691520e-01] [3.01202145e-01 2.96346644e-01 6.20308480e-01]] cellpar = Cell([[6.839399380297453, -8.85241015783379e-19, 0.01007659697037234], [-1.5585960889440514e-18, 11.881885151037556, -9.30567635564459e-18], [0.25719535122861825, -1.5363758762534546e-17, 20.101238156487707]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.04572209e-26 -3.84658288e-07 3.01257376e-25] [ 5.04572209e-26 -3.84658288e-07 3.01257376e-25] [-5.04572209e-26 3.84658288e-07 -3.01257376e-25] [-5.04572082e-26 3.84658288e-07 -3.01256384e-25] [-2.50570100e-25 1.91020956e-06 -1.49604139e-24] [-2.50570100e-25 1.91020956e-06 -1.49604139e-24] [ 2.50570100e-25 -1.91020956e-06 1.49604139e-24] [ 2.50570075e-25 -1.91020956e-06 1.49603941e-24] [ 2.62500052e-25 -2.00115700e-06 1.56726976e-24] [ 2.62500052e-25 -2.00115700e-06 1.56726976e-24] [-2.62501502e-25 2.00115700e-06 -1.56727769e-24] [-2.62500153e-25 2.00115700e-06 -1.56727769e-24] [-4.52813642e-07 -6.98170736e-07 6.42331303e-07] [ 4.52813642e-07 -6.98170736e-07 -6.42331303e-07] [-4.52813642e-07 -6.98170736e-07 6.42331303e-07] [ 4.52813642e-07 -6.98170736e-07 -6.42331303e-07] [ 4.52813642e-07 6.98170736e-07 -6.42331303e-07] [-4.52813642e-07 6.98170736e-07 6.42331303e-07] [ 4.52813642e-07 6.98170736e-07 -6.42331303e-07] [-4.52813642e-07 6.98170736e-07 6.42331303e-07] [-1.03204045e-07 -7.48624318e-07 2.34673232e-07] [ 1.03204045e-07 -7.48624318e-07 -2.34673232e-07] [-1.03204045e-07 -7.48624318e-07 2.34673232e-07] [ 1.03204045e-07 -7.48624318e-07 -2.34673232e-07] [ 1.03204045e-07 7.48624318e-07 -2.34673232e-07] [-1.03204045e-07 7.48624318e-07 2.34673232e-07] [ 1.03204045e-07 7.48624318e-07 -2.34673232e-07] [-1.03204045e-07 7.48624318e-07 2.34673232e-07] [-2.07251148e-07 -1.60663694e-06 -1.62161875e-07] [ 2.07251148e-07 -1.60663694e-06 1.62161875e-07] [-2.07251148e-07 -1.60663694e-06 -1.62161875e-07] [ 2.07251148e-07 -1.60663694e-06 1.62161875e-07] [ 2.07251148e-07 1.60663694e-06 1.62161875e-07] [-2.07251148e-07 1.60663694e-06 -1.62161875e-07] [ 2.07251148e-07 1.60663694e-06 1.62161875e-07] [-2.07251148e-07 1.60663694e-06 -1.62161875e-07] [-6.81169923e-08 5.75566999e-07 -4.66647560e-07] [ 6.81169923e-08 5.75566999e-07 4.66647560e-07] [-6.81169923e-08 5.75566999e-07 -4.66647560e-07] [ 6.81169923e-08 5.75566999e-07 4.66647560e-07] [ 6.81169923e-08 -5.75566999e-07 4.66647560e-07] [-6.81169923e-08 -5.75566999e-07 -4.66647560e-07] [ 6.81169923e-08 -5.75566999e-07 4.66647560e-07] [-6.81169923e-08 -5.75566999e-07 -4.66647560e-07] [-1.63984967e-07 7.67951470e-07 -3.73111807e-07] [ 1.63984967e-07 7.67951470e-07 3.73111807e-07] [-1.63984967e-07 7.67951470e-07 -3.73111807e-07] [ 1.63984967e-07 7.67951470e-07 3.73111807e-07] [ 1.63984967e-07 -7.67951470e-07 3.73111807e-07] [-1.63984967e-07 -7.67951470e-07 -3.73111807e-07] [ 1.63984967e-07 -7.67951470e-07 3.73111807e-07] [-1.63984967e-07 -7.67951470e-07 -3.73111807e-07] [ 1.01100838e-07 -6.20437944e-07 -2.65660207e-07] [-1.01100838e-07 -6.20437944e-07 2.65660207e-07] [ 1.01100838e-07 -6.20437944e-07 -2.65660207e-07] [-1.01100838e-07 -6.20437944e-07 2.65660207e-07] [-1.01100838e-07 6.20437944e-07 2.65660207e-07] [ 1.01100838e-07 6.20437944e-07 -2.65660207e-07] [-1.01100838e-07 6.20437944e-07 2.65660207e-07] [ 1.01100838e-07 6.20437944e-07 -2.65660207e-07] [-1.46293418e-07 -1.39106273e-06 -8.33048362e-08] [ 1.46293418e-07 -1.39106273e-06 8.33048362e-08] [-1.46293418e-07 -1.39106273e-06 -8.33048362e-08] [ 1.46293418e-07 -1.39106273e-06 8.33048362e-08] [ 1.46293418e-07 1.39106273e-06 8.33048362e-08] [-1.46293418e-07 1.39106273e-06 -8.33048362e-08] [ 1.46293418e-07 1.39106273e-06 8.33048362e-08] [-1.46293418e-07 1.39106273e-06 -8.33048362e-08] [-1.55541696e-07 -1.84070652e-06 1.40080482e-07] [ 1.55541696e-07 -1.84070652e-06 -1.40080482e-07] [-1.55541696e-07 -1.84070652e-06 1.40080482e-07] [ 1.55541696e-07 -1.84070652e-06 -1.40080482e-07] [ 1.55541696e-07 1.84070652e-06 -1.40080482e-07] [-1.55541696e-07 1.84070652e-06 1.40080482e-07] [ 1.55541696e-07 1.84070652e-06 -1.40080482e-07] [-1.55541696e-07 1.84070652e-06 1.40080482e-07] [ 1.18291444e-07 1.35833420e-06 2.72578388e-07] [-1.18291444e-07 1.35833420e-06 -2.72578388e-07] [ 1.18291444e-07 1.35833420e-06 2.72578388e-07] [-1.18291444e-07 1.35833420e-06 -2.72578388e-07] [-1.18291444e-07 -1.35833420e-06 -2.72578388e-07] [ 1.18291444e-07 -1.35833420e-06 2.72578388e-07] [-1.18291444e-07 -1.35833420e-06 -2.72578388e-07] [ 1.18291444e-07 -1.35833420e-06 2.72578388e-07] [-4.16116227e-09 6.15870360e-07 7.73238463e-07] [ 4.16116227e-09 6.15870360e-07 -7.73238463e-07] [-4.16116227e-09 6.15870360e-07 7.73238463e-07] [ 4.16116227e-09 6.15870360e-07 -7.73238463e-07] [ 4.16116227e-09 -6.15870360e-07 -7.73238463e-07] [-4.16116227e-09 -6.15870360e-07 7.73238463e-07] [ 4.16116227e-09 -6.15870360e-07 -7.73238463e-07] [-4.16116227e-09 -6.15870360e-07 7.73238463e-07] [-7.77960130e-07 -1.86155767e-06 2.88994222e-07] [ 7.77960130e-07 -1.86155767e-06 -2.88994222e-07] [-7.77960130e-07 -1.86155767e-06 2.88994222e-07] [ 7.77960130e-07 -1.86155767e-06 -2.88994222e-07] [ 7.77960130e-07 1.86155767e-06 -2.88994222e-07] [-7.77960130e-07 1.86155767e-06 2.88994222e-07] [ 7.77960130e-07 1.86155767e-06 -2.88994222e-07] [-7.77960130e-07 1.86155767e-06 2.88994222e-07] [-9.03530849e-07 3.71371193e-06 -7.57678786e-07] [ 9.03530849e-07 3.71371193e-06 7.57678786e-07] [-9.03530849e-07 3.71371193e-06 -7.57678786e-07] [ 9.03530849e-07 3.71371193e-06 7.57678786e-07] [ 9.03530849e-07 -3.71371193e-06 7.57678786e-07] [-9.03530849e-07 -3.71371193e-06 -7.57678786e-07] [ 9.03530849e-07 -3.71371193e-06 7.57678786e-07] [-9.03530849e-07 -3.71371193e-06 -7.57678786e-07] [-4.84159541e-07 1.19662640e-06 -9.36810086e-07] [ 4.84159541e-07 1.19662640e-06 9.36810086e-07] [-4.84159541e-07 1.19662640e-06 -9.36810086e-07] [ 4.84159541e-07 1.19662640e-06 9.36810086e-07] [ 4.84159541e-07 -1.19662640e-06 9.36810086e-07] [-4.84159541e-07 -1.19662640e-06 -9.36810086e-07] [ 4.84159541e-07 -1.19662640e-06 9.36810086e-07] [-4.84159541e-07 -1.19662640e-06 -9.36810086e-07]] stress = [ 7.73900911e-08 6.29662838e-08 -1.79740993e-08 -2.34702502e-27 -1.80891246e-08 -1.48937368e-26] energy per atom = -14.591184823484769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_mC120_15_c3ef_9f_3f, while relaxed is AB3C_mC120_15_a3ef_9f_3f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.