element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 15:45:35 -1121.206002 1.050852 BFGS: 1 15:45:36 -1121.746717 0.840783 BFGS: 2 15:45:38 -1122.508930 0.676528 BFGS: 3 15:45:39 -1122.852213 0.518886 BFGS: 4 15:45:40 -1123.048773 0.363179 BFGS: 5 15:45:42 -1123.205748 0.353173 BFGS: 6 15:45:43 -1123.364275 0.401492 BFGS: 7 15:45:45 -1123.508758 0.365497 BFGS: 8 15:45:46 -1123.606683 0.209900 BFGS: 9 15:45:47 -1123.674879 0.194815 BFGS: 10 15:45:48 -1123.729456 0.188902 BFGS: 11 15:45:50 -1123.776870 0.185899 BFGS: 12 15:45:51 -1123.811336 0.165108 BFGS: 13 15:45:53 -1123.837025 0.148155 BFGS: 14 15:45:54 -1123.856752 0.124934 BFGS: 15 15:45:56 -1123.872320 0.105809 BFGS: 16 15:45:57 -1123.884539 0.110445 BFGS: 17 15:46:00 -1123.893449 0.092583 BFGS: 18 15:46:01 -1123.899377 0.091585 BFGS: 19 15:46:03 -1123.903456 0.089827 BFGS: 20 15:46:05 -1123.906565 0.089736 BFGS: 21 15:46:06 -1123.909018 0.088944 BFGS: 22 15:46:08 -1123.911075 0.088979 BFGS: 23 15:46:09 -1123.913025 0.088632 BFGS: 24 15:46:11 -1123.915092 0.088481 BFGS: 25 15:46:13 -1123.917164 0.087953 BFGS: 26 15:46:15 -1123.919034 0.087195 BFGS: 27 15:46:15 -1123.920888 0.085902 BFGS: 28 15:46:16 -1123.923281 0.083641 BFGS: 29 15:46:17 -1123.926745 0.079701 BFGS: 30 15:46:18 -1123.931433 0.073751 BFGS: 31 15:46:19 -1123.936233 0.077035 BFGS: 32 15:46:21 -1123.941241 0.078149 BFGS: 33 15:46:23 -1123.946328 0.084383 BFGS: 34 15:46:24 -1123.951404 0.082975 BFGS: 35 15:46:26 -1123.956437 0.076639 BFGS: 36 15:46:27 -1123.961408 0.082842 BFGS: 37 15:46:28 -1123.966322 0.087803 BFGS: 38 15:46:29 -1123.971152 0.091668 BFGS: 39 15:46:30 -1123.975877 0.094385 BFGS: 40 15:46:30 -1123.980477 0.095864 BFGS: 41 15:46:31 -1123.984932 0.096025 BFGS: 42 15:46:33 -1123.989231 0.094799 BFGS: 43 15:46:34 -1123.993365 0.092128 BFGS: 44 15:46:36 -1123.997330 0.087952 BFGS: 45 15:46:37 -1124.001121 0.082210 BFGS: 46 15:46:39 -1124.004733 0.074831 BFGS: 47 15:46:41 -1124.008160 0.065692 BFGS: 48 15:46:42 -1124.011394 0.055008 BFGS: 49 15:46:44 -1124.014426 0.046765 BFGS: 50 15:46:46 -1124.017250 0.047773 BFGS: 51 15:46:48 -1124.019394 0.048694 BFGS: 52 15:46:49 -1124.020913 0.049047 BFGS: 53 15:46:51 -1124.022404 0.049042 BFGS: 54 15:46:52 -1124.023213 0.048722 BFGS: 55 15:46:54 -1124.024117 0.048178 BFGS: 56 15:46:54 -1124.025287 0.047429 BFGS: 57 15:46:55 -1124.026622 0.046646 BFGS: 58 15:46:57 -1124.027679 0.046247 BFGS: 59 15:46:59 -1124.028501 0.046189 BFGS: 60 15:47:01 -1124.029456 0.046171 BFGS: 61 15:47:02 -1124.030891 0.048706 BFGS: 62 15:47:03 -1124.032805 0.060646 BFGS: 63 15:47:03 -1124.034919 0.062174 BFGS: 64 15:47:04 -1124.036932 0.050429 BFGS: 65 15:47:04 -1124.038732 0.039380 BFGS: 66 15:47:05 -1124.040372 0.036187 BFGS: 67 15:47:06 -1124.041747 0.034401 BFGS: 68 15:47:06 -1124.043050 0.033122 BFGS: 69 15:47:07 -1124.044352 0.032162 BFGS: 70 15:47:07 -1124.045684 0.031749 BFGS: 71 15:47:08 -1124.046734 0.030728 BFGS: 72 15:47:09 -1124.047525 0.030295 BFGS: 73 15:47:10 -1124.048330 0.030648 BFGS: 74 15:47:12 -1124.049432 0.031300 BFGS: 75 15:47:14 -1124.050790 0.029301 BFGS: 76 15:47:15 -1124.052056 0.031310 BFGS: 77 15:47:17 -1124.053112 0.027547 BFGS: 78 15:47:18 -1124.054071 0.028277 BFGS: 79 15:47:19 -1124.055238 0.027539 BFGS: 80 15:47:21 -1124.056430 0.024964 BFGS: 81 15:47:22 -1124.057384 0.022415 BFGS: 82 15:47:23 -1124.058046 0.022137 BFGS: 83 15:47:24 -1124.058599 0.021172 BFGS: 84 15:47:25 -1124.059170 0.021516 BFGS: 85 15:47:26 -1124.059763 0.021394 BFGS: 86 15:47:28 -1124.060358 0.021313 BFGS: 87 15:47:30 -1124.060935 0.021447 BFGS: 88 15:47:32 -1124.061446 0.020192 BFGS: 89 15:47:34 -1124.061861 0.023535 BFGS: 90 15:47:35 -1124.062220 0.021974 BFGS: 91 15:47:37 -1124.062590 0.017264 BFGS: 92 15:47:39 -1124.062972 0.017169 BFGS: 93 15:47:39 -1124.063313 0.015953 BFGS: 94 15:47:41 -1124.063602 0.018282 BFGS: 95 15:47:43 -1124.063894 0.018760 BFGS: 96 15:47:44 -1124.064248 0.016529 BFGS: 97 15:47:45 -1124.064673 0.017705 BFGS: 98 15:47:47 -1124.065160 0.023559 BFGS: 99 15:47:48 -1124.065723 0.027663 BFGS: 100 15:47:50 -1124.066359 0.025169 BFGS: 101 15:47:51 -1124.066982 0.024920 BFGS: 102 15:47:53 -1124.067485 0.022892 BFGS: 103 15:47:54 -1124.067866 0.015396 BFGS: 104 15:47:56 -1124.068177 0.012713 BFGS: 105 15:47:58 -1124.068436 0.011989 BFGS: 106 15:48:00 -1124.068642 0.014264 BFGS: 107 15:48:02 -1124.068817 0.014210 BFGS: 108 15:48:03 -1124.068988 0.012429 BFGS: 109 15:48:04 -1124.069149 0.010953 BFGS: 110 15:48:05 -1124.069271 0.009768 BFGS: 111 15:48:07 -1124.069357 0.008375 BFGS: 112 15:48:07 -1124.069433 0.008364 BFGS: 113 15:48:08 -1124.069505 0.008596 BFGS: 114 15:48:08 -1124.069568 0.008906 BFGS: 115 15:48:08 -1124.069623 0.009159 BFGS: 116 15:48:08 -1124.069683 0.009300 BFGS: 117 15:48:09 -1124.069755 0.009274 BFGS: 118 15:48:09 -1124.069829 0.009052 BFGS: 119 15:48:10 -1124.069891 0.008748 BFGS: 120 15:48:12 -1124.069944 0.008497 BFGS: 121 15:48:13 -1124.070001 0.008347 BFGS: 122 15:48:15 -1124.070062 0.008345 BFGS: 123 15:48:16 -1124.070115 0.008482 BFGS: 124 15:48:17 -1124.070163 0.008760 BFGS: 125 15:48:18 -1124.070216 0.008807 BFGS: 126 15:48:19 -1124.070282 0.008857 BFGS: 127 15:48:19 -1124.070346 0.008730 BFGS: 128 15:48:20 -1124.070394 0.008479 BFGS: 129 15:48:21 -1124.070437 0.008186 BFGS: 130 15:48:22 -1124.070497 0.007792 BFGS: 131 15:48:23 -1124.070595 0.007243 BFGS: 132 15:48:23 -1124.070721 0.010685 BFGS: 133 15:48:23 -1124.070843 0.012129 BFGS: 134 15:48:24 -1124.070954 0.011028 BFGS: 135 15:48:26 -1124.071085 0.010024 BFGS: 136 15:48:27 -1124.071268 0.012050 BFGS: 137 15:48:27 -1124.071465 0.012390 BFGS: 138 15:48:28 -1124.071604 0.010268 BFGS: 139 15:48:29 -1124.071689 0.007256 BFGS: 140 15:48:31 -1124.071774 0.007457 BFGS: 141 15:48:33 -1124.071905 0.007552 BFGS: 142 15:48:34 -1124.072076 0.007945 BFGS: 143 15:48:36 -1124.072238 0.008706 BFGS: 144 15:48:37 -1124.072361 0.010793 BFGS: 145 15:48:39 -1124.072474 0.011390 BFGS: 146 15:48:40 -1124.072600 0.010282 BFGS: 147 15:48:41 -1124.072721 0.008889 BFGS: 148 15:48:42 -1124.072805 0.008545 BFGS: 149 15:48:43 -1124.072862 0.006434 BFGS: 150 15:48:45 -1124.072912 0.004743 BFGS: 151 15:48:46 -1124.072959 0.004078 BFGS: 152 15:48:47 -1124.072989 0.004520 BFGS: 153 15:48:49 -1124.073006 0.003993 BFGS: 154 15:48:50 -1124.073018 0.003554 BFGS: 155 15:48:51 -1124.073028 0.003600 BFGS: 156 15:48:51 -1124.073036 0.003408 BFGS: 157 15:48:52 -1124.073044 0.003150 BFGS: 158 15:48:52 -1124.073053 0.003043 BFGS: 159 15:48:53 -1124.073068 0.003309 BFGS: 160 15:48:53 -1124.073088 0.003631 BFGS: 161 15:48:55 -1124.073108 0.003361 BFGS: 162 15:48:56 -1124.073122 0.003247 BFGS: 163 15:48:57 -1124.073133 0.003411 BFGS: 164 15:48:58 -1124.073147 0.003121 BFGS: 165 15:48:59 -1124.073165 0.003687 BFGS: 166 15:49:00 -1124.073181 0.003100 BFGS: 167 15:49:01 -1124.073191 0.003185 BFGS: 168 15:49:03 -1124.073198 0.003195 BFGS: 169 15:49:04 -1124.073206 0.003175 BFGS: 170 15:49:06 -1124.073216 0.003085 BFGS: 171 15:49:07 -1124.073223 0.003011 BFGS: 172 15:49:08 -1124.073226 0.002977 BFGS: 173 15:49:09 -1124.073227 0.003006 BFGS: 174 15:49:10 -1124.073228 0.003031 BFGS: 175 15:49:10 -1124.073230 0.003079 BFGS: 176 15:49:11 -1124.073233 0.003099 BFGS: 177 15:49:12 -1124.073237 0.003096 BFGS: 178 15:49:12 -1124.073242 0.003025 BFGS: 179 15:49:13 -1124.073249 0.002925 BFGS: 180 15:49:14 -1124.073259 0.003390 BFGS: 181 15:49:15 -1124.073274 0.003791 BFGS: 182 15:49:15 -1124.073292 0.004175 BFGS: 183 15:49:16 -1124.073312 0.004539 BFGS: 184 15:49:17 -1124.073334 0.005108 BFGS: 185 15:49:18 -1124.073362 0.005844 BFGS: 186 15:49:20 -1124.073403 0.006021 BFGS: 187 15:49:21 -1124.073450 0.004864 BFGS: 188 15:49:21 -1124.073487 0.003680 BFGS: 189 15:49:22 -1124.073513 0.004230 BFGS: 190 15:49:23 -1124.073536 0.004827 BFGS: 191 15:49:24 -1124.073568 0.004836 BFGS: 192 15:49:24 -1124.073610 0.004375 BFGS: 193 15:49:25 -1124.073646 0.003812 BFGS: 194 15:49:25 -1124.073664 0.003349 BFGS: 195 15:49:25 -1124.073671 0.002466 BFGS: 196 15:49:26 -1124.073676 0.002146 BFGS: 197 15:49:27 -1124.073681 0.001435 BFGS: 198 15:49:27 -1124.073683 0.000809 BFGS: 199 15:49:28 -1124.073684 0.000329 BFGS: 200 15:49:30 -1124.073684 0.000353 BFGS: 201 15:49:32 -1124.073684 0.000351 BFGS: 202 15:49:33 -1124.073684 0.000294 BFGS: 203 15:49:35 -1124.073684 0.000190 BFGS: 204 15:49:36 -1124.073684 0.000187 BFGS: 205 15:49:37 -1124.073684 0.000181 BFGS: 206 15:49:38 -1124.073684 0.000177 BFGS: 207 15:49:39 -1124.073684 0.000172 BFGS: 208 15:49:40 -1124.073684 0.000167 BFGS: 209 15:49:41 -1124.073684 0.000164 BFGS: 210 15:49:43 -1124.073684 0.000165 BFGS: 211 15:49:44 -1124.073684 0.000166 BFGS: 212 15:49:45 -1124.073684 0.000168 BFGS: 213 15:49:47 -1124.073684 0.000170 BFGS: 214 15:49:48 -1124.073684 0.000169 BFGS: 215 15:49:49 -1124.073684 0.000189 BFGS: 216 15:49:50 -1124.073684 0.000228 BFGS: 217 15:49:52 -1124.073684 0.000261 BFGS: 218 15:49:53 -1124.073684 0.000294 BFGS: 219 15:49:54 -1124.073684 0.000297 BFGS: 220 15:49:55 -1124.073685 0.000269 BFGS: 221 15:49:55 -1124.073685 0.000325 BFGS: 222 15:49:55 -1124.073685 0.000361 BFGS: 223 15:49:56 -1124.073685 0.000319 BFGS: 224 15:49:56 -1124.073685 0.000264 BFGS: 225 15:49:56 -1124.073685 0.000134 BFGS: 226 15:49:57 -1124.073685 0.000045 BFGS: 227 15:49:58 -1124.073685 0.000037 BFGS: 228 15:49:59 -1124.073685 0.000033 BFGS: 229 15:50:01 -1124.073685 0.000025 BFGS: 230 15:50:02 -1124.073685 0.000016 BFGS: 231 15:50:03 -1124.073685 0.000008 BFGS: 232 15:50:04 -1124.073685 0.000002 BFGS: 233 15:50:06 -1124.073685 0.000000 BFGS: 234 15:50:07 -1124.073685 0.000000 BFGS: 235 15:50:08 -1124.073685 0.000000 BFGS: 236 15:50:09 -1124.073685 0.000000 BFGS: 237 15:50:09 -1124.073685 0.000000 Minimization converged after 237 steps. Maximum force component: 4.052046947977673e-09 eV/Angstrom Maximum stress component: 1.869658257176651e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 5.68159619e-19] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.68159619e-19] [9.11533680e-01 1.13891262e-34 5.92185764e-01] [8.84663199e-02 6.83347574e-35 4.07814236e-01] [4.11533680e-01 5.00000000e-01 5.92185764e-01] [5.88466320e-01 5.00000000e-01 4.07814236e-01] [2.26599887e-01 6.26401943e-35 3.57889287e-01] [7.73400113e-01 0.00000000e+00 6.42110713e-01] [7.26599887e-01 5.00000000e-01 3.57889287e-01] [2.73400113e-01 5.00000000e-01 6.42110713e-01] [6.50057097e-01 0.00000000e+00 6.96332743e-01] [3.49942903e-01 1.70836893e-35 3.03667257e-01] [1.50057097e-01 5.00000000e-01 6.96332743e-01] [8.49942903e-01 5.00000000e-01 3.03667257e-01] [1.85893902e-01 0.00000000e+00 8.36642341e-01] [8.14106098e-01 0.00000000e+00 1.63357659e-01] [6.85893902e-01 5.00000000e-01 8.36642341e-01] [3.14106098e-01 5.00000000e-01 1.63357659e-01] [4.29582442e-01 7.97238836e-35 7.07619349e-01] [5.70417558e-01 0.00000000e+00 2.92380651e-01] [9.29582442e-01 5.00000000e-01 7.07619349e-01] [7.04175584e-02 5.00000000e-01 2.92380651e-01] [8.53772195e-01 2.98964564e-35 6.37187422e-02] [1.46227805e-01 1.59447767e-34 9.36281258e-01] [3.53772195e-01 5.00000000e-01 6.37187422e-02] [6.46227805e-01 5.00000000e-01 9.36281258e-01] [9.16467968e-01 3.41673787e-35 4.68777799e-01] [8.35320324e-02 1.02502136e-34 5.31222201e-01] [4.16467968e-01 5.00000000e-01 4.68777799e-01] [5.83532032e-01 5.00000000e-01 5.31222201e-01] [1.37676284e-01 2.69561421e-01 3.01604747e-01] [8.62323716e-01 2.69561421e-01 6.98395253e-01] [6.37676284e-01 7.69561421e-01 3.01604747e-01] [3.62323716e-01 7.69561421e-01 6.98395253e-01] [8.62323716e-01 7.30438579e-01 6.98395253e-01] [1.37676284e-01 7.30438579e-01 3.01604747e-01] [3.62323716e-01 2.30438579e-01 6.98395253e-01] [6.37676284e-01 2.30438579e-01 3.01604747e-01] [5.66285771e-01 7.89773500e-01 8.69660007e-01] [4.33714229e-01 7.89773500e-01 1.30339993e-01] [6.62857714e-02 2.89773500e-01 8.69660007e-01] [9.33714229e-01 2.89773500e-01 1.30339993e-01] [4.33714229e-01 2.10226500e-01 1.30339993e-01] [5.66285771e-01 2.10226500e-01 8.69660007e-01] [9.33714229e-01 7.10226500e-01 1.30339993e-01] [6.62857714e-02 7.10226500e-01 8.69660007e-01] [3.39348255e-01 2.04607472e-01 5.14293589e-01] [6.60651745e-01 2.04607472e-01 4.85706411e-01] [8.39348255e-01 7.04607472e-01 5.14293589e-01] [1.60651745e-01 7.04607472e-01 4.85706411e-01] [6.60651745e-01 7.95392528e-01 4.85706411e-01] [3.39348255e-01 7.95392528e-01 5.14293589e-01] [1.60651745e-01 2.95392528e-01 4.85706411e-01] [8.39348255e-01 2.95392528e-01 5.14293589e-01] [7.57042612e-01 2.10782853e-01 9.18461809e-01] [2.42957388e-01 2.10782853e-01 8.15381913e-02] [2.57042612e-01 7.10782853e-01 9.18461809e-01] [7.42957388e-01 7.10782853e-01 8.15381913e-02] [2.42957388e-01 7.89217147e-01 8.15381913e-02] [7.57042612e-01 7.89217147e-01 9.18461809e-01] [7.42957388e-01 2.89217147e-01 8.15381913e-02] [2.57042612e-01 2.89217147e-01 9.18461809e-01] [4.86769947e-01 2.05437342e-01 5.45405256e-01] [5.13230053e-01 2.05437342e-01 4.54594744e-01] [9.86769947e-01 7.05437342e-01 5.45405256e-01] [1.32300530e-02 7.05437342e-01 4.54594744e-01] [5.13230053e-01 7.94562658e-01 4.54594744e-01] [4.86769947e-01 7.94562658e-01 5.45405256e-01] [1.32300530e-02 2.94562658e-01 4.54594744e-01] [9.86769947e-01 2.94562658e-01 5.45405256e-01] [3.47466271e-01 2.66561785e-01 3.49986337e-01] [6.52533729e-01 2.66561785e-01 6.50013663e-01] [8.47466271e-01 7.66561785e-01 3.49986337e-01] [1.52533729e-01 7.66561785e-01 6.50013663e-01] [6.52533729e-01 7.33438215e-01 6.50013663e-01] [3.47466271e-01 7.33438215e-01 3.49986337e-01] [1.52533729e-01 2.33438215e-01 6.50013663e-01] [8.47466271e-01 2.33438215e-01 3.49986337e-01] [6.69161515e-01 2.78772874e-01 7.56048159e-01] [3.30838485e-01 2.78772874e-01 2.43951841e-01] [1.69161515e-01 7.78772874e-01 7.56048159e-01] [8.30838485e-01 7.78772874e-01 2.43951841e-01] [3.30838485e-01 7.21227126e-01 2.43951841e-01] [6.69161515e-01 7.21227126e-01 7.56048159e-01] [8.30838485e-01 2.21227126e-01 2.43951841e-01] [1.69161515e-01 2.21227126e-01 7.56048159e-01] [2.87363389e-01 2.76135984e-01 3.80234353e-01] [7.12636611e-01 2.76135984e-01 6.19765647e-01] [7.87363389e-01 7.76135984e-01 3.80234353e-01] [2.12636611e-01 7.76135984e-01 6.19765647e-01] [7.12636611e-01 7.23864016e-01 6.19765647e-01] [2.87363389e-01 7.23864016e-01 3.80234353e-01] [2.12636611e-01 2.23864016e-01 6.19765647e-01] [7.87363389e-01 2.23864016e-01 3.80234353e-01] [4.26523441e-01 2.96812719e-01 6.74410891e-01] [5.73476559e-01 2.96812719e-01 3.25589109e-01] [9.26523441e-01 7.96812719e-01 6.74410891e-01] [7.34765595e-02 7.96812719e-01 3.25589109e-01] [5.73476559e-01 7.03187281e-01 3.25589109e-01] [4.26523441e-01 7.03187281e-01 6.74410891e-01] [7.34765595e-02 2.03187281e-01 3.25589109e-01] [9.26523441e-01 2.03187281e-01 6.74410891e-01] [5.48288164e-01 2.60282531e-01 7.15878987e-01] [4.51711836e-01 2.60282531e-01 2.84121013e-01] [4.82881638e-02 7.60282531e-01 7.15878987e-01] [9.51711836e-01 7.60282531e-01 2.84121013e-01] [4.51711836e-01 7.39717469e-01 2.84121013e-01] [5.48288164e-01 7.39717469e-01 7.15878987e-01] [9.51711836e-01 2.39717469e-01 2.84121013e-01] [4.82881638e-02 2.39717469e-01 7.15878987e-01] [3.83098801e-01 3.12826102e-01 4.34870268e-01] [6.16901199e-01 3.12826102e-01 5.65129732e-01] [8.83098801e-01 8.12826102e-01 4.34870268e-01] [1.16901199e-01 8.12826102e-01 5.65129732e-01] [6.16901199e-01 6.87173898e-01 5.65129732e-01] [3.83098801e-01 6.87173898e-01 4.34870268e-01] [1.16901199e-01 1.87173898e-01 5.65129732e-01] [8.83098801e-01 1.87173898e-01 4.34870268e-01] [4.31420295e-01 3.14472342e-01 6.24157822e-01] [5.68579705e-01 3.14472342e-01 3.75842178e-01] [9.31420295e-01 8.14472342e-01 6.24157822e-01] [6.85797047e-02 8.14472342e-01 3.75842178e-01] [5.68579705e-01 6.85527658e-01 3.75842178e-01] [4.31420295e-01 6.85527658e-01 6.24157822e-01] [6.85797047e-02 1.85527658e-01 3.75842178e-01] [9.31420295e-01 1.85527658e-01 6.24157822e-01] [2.48495733e-01 1.86899349e-01 3.89668253e-01] [7.51504267e-01 1.86899349e-01 6.10331747e-01] [7.48495733e-01 6.86899349e-01 3.89668253e-01] [2.51504267e-01 6.86899349e-01 6.10331747e-01] [7.51504267e-01 8.13100651e-01 6.10331747e-01] [2.48495733e-01 8.13100651e-01 3.89668253e-01] [2.51504267e-01 3.13100651e-01 6.10331747e-01] [7.48495733e-01 3.13100651e-01 3.89668253e-01] [6.15502452e-01 1.86695347e-01 6.62775399e-01] [3.84497548e-01 1.86695347e-01 3.37224601e-01] [1.15502452e-01 6.86695347e-01 6.62775399e-01] [8.84497548e-01 6.86695347e-01 3.37224601e-01] [3.84497548e-01 8.13304653e-01 3.37224601e-01] [6.15502452e-01 8.13304653e-01 6.62775399e-01] [8.84497548e-01 3.13304653e-01 3.37224601e-01] [1.15502452e-01 3.13304653e-01 6.62775399e-01] [6.64483655e-01 3.12707684e-01 8.05774558e-01] [3.35516345e-01 3.12707684e-01 1.94225442e-01] [1.64483655e-01 8.12707684e-01 8.05774558e-01] [8.35516345e-01 8.12707684e-01 1.94225442e-01] [3.35516345e-01 6.87292316e-01 1.94225442e-01] [6.64483655e-01 6.87292316e-01 8.05774558e-01] [8.35516345e-01 1.87292316e-01 1.94225442e-01] [1.64483655e-01 1.87292316e-01 8.05774558e-01] [4.45816426e-01 8.14475964e-01 7.36908539e-01] [5.54183574e-01 8.14475964e-01 2.63091461e-01] [9.45816426e-01 3.14475964e-01 7.36908539e-01] [5.41835740e-02 3.14475964e-01 2.63091461e-01] [5.54183574e-01 1.85524036e-01 2.63091461e-01] [4.45816426e-01 1.85524036e-01 7.36908539e-01] [5.41835740e-02 6.85524036e-01 2.63091461e-01] [9.45816426e-01 6.85524036e-01 7.36908539e-01] [8.24128514e-01 1.86443051e-01 2.82429355e-02] [1.75871486e-01 1.86443051e-01 9.71757065e-01] [3.24128514e-01 6.86443051e-01 2.82429355e-02] [6.75871486e-01 6.86443051e-01 9.71757065e-01] [1.75871486e-01 8.13556949e-01 9.71757065e-01] [8.24128514e-01 8.13556949e-01 2.82429355e-02] [6.75871486e-01 3.13556949e-01 9.71757065e-01] [3.24128514e-01 3.13556949e-01 2.82429355e-02]] cellpar = Cell([[30.727425803936242, 4.66426249414715e-19, 0.18963644211866387], [1.3069328381137653e-19, 8.4551259926533, 6.457123614654084e-19], [-27.178454418271944, 5.186906738867676e-19, 12.045196719246471]]) forces = [[-2.42396649e-29 -3.67945433e-49 -1.49596775e-31] [-3.09994924e-29 -1.66747959e-30 -2.59989136e-30] [ 2.68000252e-30 -5.11468493e-50 -1.18774810e-30] [-1.07200101e-29 2.04587397e-49 4.75099239e-30] [-1.45642814e-10 9.37284052e-29 1.25730723e-09] [ 1.45642814e-10 -9.37284052e-29 -1.25730723e-09] [-1.45642814e-10 9.37284052e-29 1.25730723e-09] [ 1.45642814e-10 -9.37284052e-29 -1.25730723e-09] [-4.60784480e-10 1.26259633e-28 1.74473327e-09] [ 4.60784480e-10 -1.26259633e-28 -1.74473327e-09] [-4.60784480e-10 1.26259633e-28 1.74473327e-09] [ 4.60784480e-10 -1.26259633e-28 -1.74473327e-09] [-3.47235466e-10 -5.70995044e-29 -6.81856113e-10] [ 3.47235466e-10 5.70995044e-29 6.81856113e-10] [-3.47235466e-10 -5.70995044e-29 -6.81856113e-10] [ 3.47235466e-10 5.70995044e-29 6.81856113e-10] [-1.64741838e-10 3.09862962e-29 4.38152483e-10] [ 1.64741838e-10 -3.09862962e-29 -4.38152483e-10] [-1.64741838e-10 3.09862962e-29 4.38152483e-10] [ 1.64741838e-10 -3.09862962e-29 -4.38152483e-10] [-1.32522200e-10 -5.82861801e-30 -5.08763830e-11] [ 1.32522200e-10 5.82861801e-30 5.08763830e-11] [-1.32522200e-10 -5.82861801e-30 -5.08763830e-11] [ 1.32522200e-10 5.82861801e-30 5.08763830e-11] [ 1.87702492e-11 -2.06576701e-29 -2.74538324e-10] [-1.87702492e-11 2.06576701e-29 2.74538324e-10] [ 1.87702492e-11 -2.06576701e-29 -2.74538324e-10] [-1.87702492e-11 2.06576701e-29 2.74538324e-10] [-4.62381869e-11 7.20265360e-29 9.53520141e-10] [ 4.62381869e-11 -7.20265360e-29 -9.53520141e-10] [-4.62381869e-11 7.20265360e-29 9.53520141e-10] [ 4.62381869e-11 -7.20265360e-29 -9.53520141e-10] [-1.35535650e-09 2.92371075e-11 -7.70036049e-11] [ 1.35535650e-09 2.92371075e-11 7.70036049e-11] [-1.35535650e-09 2.92371075e-11 -7.70036049e-11] [ 1.35535650e-09 2.92371075e-11 7.70036049e-11] [ 1.35535650e-09 -2.92371075e-11 7.70036049e-11] [-1.35535650e-09 -2.92371075e-11 -7.70036049e-11] [ 1.35535650e-09 -2.92371075e-11 7.70036049e-11] [-1.35535650e-09 -2.92371075e-11 -7.70036049e-11] [ 7.36153873e-10 -7.63261013e-10 2.39344743e-09] [-7.36153873e-10 -7.63261013e-10 -2.39344743e-09] [ 7.36153873e-10 -7.63261013e-10 2.39344743e-09] [-7.36153873e-10 -7.63261013e-10 -2.39344743e-09] [-7.36153873e-10 7.63261013e-10 -2.39344743e-09] [ 7.36153873e-10 7.63261013e-10 2.39344743e-09] [-7.36153873e-10 7.63261013e-10 -2.39344743e-09] [ 7.36153873e-10 7.63261013e-10 2.39344743e-09] [ 5.34919151e-10 7.55556423e-10 -1.56847252e-11] [-5.34919151e-10 7.55556423e-10 1.56847252e-11] [ 5.34919151e-10 7.55556423e-10 -1.56847252e-11] [-5.34919151e-10 7.55556423e-10 1.56847252e-11] [-5.34919151e-10 -7.55556423e-10 1.56847252e-11] [ 5.34919151e-10 -7.55556423e-10 -1.56847252e-11] [-5.34919151e-10 -7.55556423e-10 1.56847252e-11] [ 5.34919151e-10 -7.55556423e-10 -1.56847252e-11] [ 4.81649935e-10 -4.97001364e-11 -1.69899275e-10] [-4.81649935e-10 -4.97001364e-11 1.69899275e-10] [ 4.81649935e-10 -4.97001364e-11 -1.69899275e-10] [-4.81649935e-10 -4.97001364e-11 1.69899275e-10] [-4.81649935e-10 4.97001364e-11 1.69899275e-10] [ 4.81649935e-10 4.97001364e-11 -1.69899275e-10] [-4.81649935e-10 4.97001364e-11 1.69899275e-10] [ 4.81649935e-10 4.97001364e-11 -1.69899275e-10] [ 7.82045641e-10 -7.22791202e-11 2.08737804e-09] [-7.82045641e-10 -7.22791202e-11 -2.08737804e-09] [ 7.82045641e-10 -7.22791202e-11 2.08737804e-09] [-7.82045641e-10 -7.22791202e-11 -2.08737804e-09] [-7.82045641e-10 7.22791202e-11 -2.08737804e-09] [ 7.82045641e-10 7.22791202e-11 2.08737804e-09] [-7.82045641e-10 7.22791202e-11 -2.08737804e-09] [ 7.82045641e-10 7.22791202e-11 2.08737804e-09] [ 2.66284494e-11 7.04286733e-11 1.08417485e-10] [-2.66284494e-11 7.04286733e-11 -1.08417485e-10] [ 2.66284494e-11 7.04286733e-11 1.08417485e-10] [-2.66284494e-11 7.04286733e-11 -1.08417485e-10] [-2.66284494e-11 -7.04286733e-11 -1.08417485e-10] [ 2.66284494e-11 -7.04286733e-11 1.08417485e-10] [-2.66284494e-11 -7.04286733e-11 -1.08417485e-10] [ 2.66284494e-11 -7.04286733e-11 1.08417485e-10] [-2.65972848e-10 1.12388831e-10 -1.87751777e-10] [ 2.65972848e-10 1.12388831e-10 1.87751777e-10] [-2.65972848e-10 1.12388831e-10 -1.87751777e-10] [ 2.65972848e-10 1.12388831e-10 1.87751777e-10] [ 2.65972848e-10 -1.12388831e-10 1.87751777e-10] [-2.65972848e-10 -1.12388831e-10 -1.87751777e-10] [ 2.65972848e-10 -1.12388831e-10 1.87751777e-10] [-2.65972848e-10 -1.12388831e-10 -1.87751777e-10] [-4.05204695e-09 -2.02970282e-09 -2.36003323e-10] [ 4.05204695e-09 -2.02970282e-09 2.36003323e-10] [-4.05204695e-09 -2.02970282e-09 -2.36003323e-10] [ 4.05204695e-09 -2.02970282e-09 2.36003323e-10] [ 4.05204695e-09 2.02970282e-09 2.36003323e-10] [-4.05204695e-09 2.02970282e-09 -2.36003323e-10] [ 4.05204695e-09 2.02970282e-09 2.36003323e-10] [-4.05204695e-09 2.02970282e-09 -2.36003323e-10] [-9.23725596e-10 2.44198320e-10 1.01966781e-09] [ 9.23725596e-10 2.44198320e-10 -1.01966781e-09] [-9.23725596e-10 2.44198320e-10 1.01966781e-09] [ 9.23725596e-10 2.44198320e-10 -1.01966781e-09] [ 9.23725596e-10 -2.44198320e-10 -1.01966781e-09] [-9.23725596e-10 -2.44198320e-10 1.01966781e-09] [ 9.23725596e-10 -2.44198320e-10 -1.01966781e-09] [-9.23725596e-10 -2.44198320e-10 1.01966781e-09] [-1.57776854e-09 4.25740837e-10 -1.00589215e-09] [ 1.57776854e-09 4.25740837e-10 1.00589215e-09] [-1.57776854e-09 4.25740837e-10 -1.00589215e-09] [ 1.57776854e-09 4.25740837e-10 1.00589215e-09] [ 1.57776854e-09 -4.25740837e-10 1.00589215e-09] [-1.57776854e-09 -4.25740837e-10 -1.00589215e-09] [ 1.57776854e-09 -4.25740837e-10 1.00589215e-09] [-1.57776854e-09 -4.25740837e-10 -1.00589215e-09] [ 2.88764642e-09 -8.56064823e-10 -6.71019115e-10] [-2.88764642e-09 -8.56064823e-10 6.71019115e-10] [ 2.88764642e-09 -8.56064823e-10 -6.71019115e-10] [-2.88764642e-09 -8.56064823e-10 6.71019115e-10] [-2.88764642e-09 8.56064823e-10 6.71019115e-10] [ 2.88764642e-09 8.56064823e-10 -6.71019115e-10] [-2.88764642e-09 8.56064823e-10 6.71019115e-10] [ 2.88764642e-09 8.56064823e-10 -6.71019115e-10] [ 1.18679472e-09 3.72528522e-10 -1.70543999e-09] [-1.18679472e-09 3.72528522e-10 1.70543999e-09] [ 1.18679472e-09 3.72528522e-10 -1.70543999e-09] [-1.18679472e-09 3.72528522e-10 1.70543999e-09] [-1.18679472e-09 -3.72528522e-10 1.70543999e-09] [ 1.18679472e-09 -3.72528522e-10 -1.70543999e-09] [-1.18679472e-09 -3.72528522e-10 1.70543999e-09] [ 1.18679472e-09 -3.72528522e-10 -1.70543999e-09] [ 2.17543190e-09 -1.14778100e-09 -1.09702954e-09] [-2.17543190e-09 -1.14778100e-09 1.09702954e-09] [ 2.17543190e-09 -1.14778100e-09 -1.09702954e-09] [-2.17543190e-09 -1.14778100e-09 1.09702954e-09] [-2.17543190e-09 1.14778100e-09 1.09702954e-09] [ 2.17543190e-09 1.14778100e-09 -1.09702954e-09] [-2.17543190e-09 1.14778100e-09 1.09702954e-09] [ 2.17543190e-09 1.14778100e-09 -1.09702954e-09] [-2.52036950e-11 -1.50660889e-09 -8.28341923e-10] [ 2.52036950e-11 -1.50660889e-09 8.28341923e-10] [-2.52036950e-11 -1.50660889e-09 -8.28341923e-10] [ 2.52036950e-11 -1.50660889e-09 8.28341923e-10] [ 2.52036950e-11 1.50660889e-09 8.28341923e-10] [-2.52036950e-11 1.50660889e-09 -8.28341923e-10] [ 2.52036950e-11 1.50660889e-09 8.28341923e-10] [-2.52036950e-11 1.50660889e-09 -8.28341923e-10] [ 1.90348539e-09 -1.15844787e-09 -3.56607698e-10] [-1.90348539e-09 -1.15844787e-09 3.56607698e-10] [ 1.90348539e-09 -1.15844787e-09 -3.56607698e-10] [-1.90348539e-09 -1.15844787e-09 3.56607698e-10] [-1.90348539e-09 1.15844787e-09 3.56607698e-10] [ 1.90348539e-09 1.15844787e-09 -3.56607698e-10] [-1.90348539e-09 1.15844787e-09 3.56607698e-10] [ 1.90348539e-09 1.15844787e-09 -3.56607698e-10] [-1.30034114e-09 -5.41408398e-10 -1.76576918e-09] [ 1.30034114e-09 -5.41408398e-10 1.76576918e-09] [-1.30034114e-09 -5.41408398e-10 -1.76576918e-09] [ 1.30034114e-09 -5.41408398e-10 1.76576918e-09] [ 1.30034114e-09 5.41408398e-10 1.76576918e-09] [-1.30034114e-09 5.41408398e-10 -1.76576918e-09] [ 1.30034114e-09 5.41408398e-10 1.76576918e-09] [-1.30034114e-09 5.41408398e-10 -1.76576918e-09] [-4.04702927e-10 -1.14329182e-10 1.12819139e-09] [ 4.04702927e-10 -1.14329182e-10 -1.12819139e-09] [-4.04702927e-10 -1.14329182e-10 1.12819139e-09] [ 4.04702927e-10 -1.14329182e-10 -1.12819139e-09] [ 4.04702927e-10 1.14329182e-10 -1.12819139e-09] [-4.04702927e-10 1.14329182e-10 1.12819139e-09] [ 4.04702927e-10 1.14329182e-10 -1.12819139e-09] [-4.04702927e-10 1.14329182e-10 1.12819139e-09]] stress = [ 1.59108013e-11 1.86965826e-11 4.21435415e-12 1.66494153e-31 -8.97284147e-12 -2.44461189e-31] energy per atom = -6.69091479398938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0