element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 14:34:36 -706.271869 1.2698 BFGS: 1 14:34:37 -707.456468 0.9417 BFGS: 2 14:34:37 -703.295030 15.0623 BFGS: 3 14:34:38 -708.766569 0.8881 BFGS: 4 14:34:38 -709.223756 0.8556 BFGS: 5 14:34:38 -709.748463 0.9458 BFGS: 6 14:34:38 -709.886725 0.7126 BFGS: 7 14:34:38 -709.801911 2.9726 BFGS: 8 14:34:40 -709.985765 0.3525 BFGS: 9 14:34:40 -710.020494 0.2560 BFGS: 10 14:34:42 -710.029843 0.9277 BFGS: 11 14:34:42 -710.097696 0.4061 BFGS: 12 14:34:43 -710.213534 0.2969 BFGS: 13 14:34:44 -710.338774 0.3222 BFGS: 14 14:34:44 -710.420567 0.3943 BFGS: 15 14:34:45 -710.467985 0.2908 BFGS: 16 14:34:46 -710.481522 0.3100 BFGS: 17 14:34:47 -710.487332 0.3143 BFGS: 18 14:34:48 -710.514873 0.3092 BFGS: 19 14:34:49 -710.540501 0.3014 BFGS: 20 14:34:50 -710.573735 0.2892 BFGS: 21 14:34:50 -710.611227 0.2754 BFGS: 22 14:34:51 -710.650385 0.2615 BFGS: 23 14:34:51 -710.689857 0.2481 BFGS: 24 14:34:52 -710.728952 0.2351 BFGS: 25 14:34:53 -710.767313 0.2228 BFGS: 26 14:34:53 -710.804736 0.2111 BFGS: 27 14:34:54 -710.841475 0.2066 BFGS: 28 14:34:55 -710.879682 0.1953 BFGS: 29 14:34:56 -710.916222 0.1843 BFGS: 30 14:34:56 -710.950880 0.1737 BFGS: 31 14:34:57 -710.983750 0.1634 BFGS: 32 14:34:58 -711.014808 0.1534 BFGS: 33 14:34:59 -711.044966 0.1573 BFGS: 34 14:34:59 -711.071551 0.1484 BFGS: 35 14:35:00 -711.096858 0.1392 BFGS: 36 14:35:01 -711.120388 0.1299 BFGS: 37 14:35:01 -711.142052 0.1207 BFGS: 38 14:35:02 -711.161754 0.1114 BFGS: 39 14:35:02 -711.179481 0.1021 BFGS: 40 14:35:03 -711.195220 0.0927 BFGS: 41 14:35:03 -711.208996 0.0858 BFGS: 42 14:35:04 -711.220880 0.1004 BFGS: 43 14:35:05 -711.231069 0.1143 BFGS: 44 14:35:06 -711.239141 0.1248 BFGS: 45 14:35:07 -711.245000 0.1286 BFGS: 46 14:35:07 -711.252972 0.1239 BFGS: 47 14:35:07 -711.255129 0.1060 BFGS: 48 14:35:08 -711.253370 0.0848 BFGS: 49 14:35:08 -711.252743 0.0714 BFGS: 50 14:35:09 -711.255108 0.0609 BFGS: 51 14:35:09 -711.262145 0.0527 BFGS: 52 14:35:10 -711.272323 0.0521 BFGS: 53 14:35:10 -711.278596 0.0559 BFGS: 54 14:35:10 -711.280121 0.0595 BFGS: 55 14:35:11 -711.279382 0.0596 BFGS: 56 14:35:11 -711.277166 0.0583 BFGS: 57 14:35:11 -711.273963 0.0535 BFGS: 58 14:35:12 -711.271575 0.0485 BFGS: 59 14:35:12 -711.270630 0.0436 BFGS: 60 14:35:13 -711.272623 0.0407 BFGS: 61 14:35:13 -711.279186 0.0434 BFGS: 62 14:35:14 -711.288765 0.0528 BFGS: 63 14:35:14 -711.297537 0.0638 BFGS: 64 14:35:15 -711.305915 0.0750 BFGS: 65 14:35:15 -711.313723 0.0840 BFGS: 66 14:35:15 -711.321381 0.0912 BFGS: 67 14:35:16 -711.329071 0.0971 BFGS: 68 14:35:16 -711.336606 0.1019 BFGS: 69 14:35:17 -711.343805 0.1059 BFGS: 70 14:35:17 -711.350836 0.1095 BFGS: 71 14:35:17 -711.357785 0.1157 BFGS: 72 14:35:18 -711.364696 0.1343 BFGS: 73 14:35:18 -711.371592 0.1552 BFGS: 74 14:35:19 -711.378489 0.1784 BFGS: 75 14:35:19 -711.385395 0.2037 BFGS: 76 14:35:20 -711.392314 0.2310 BFGS: 77 14:35:21 -711.399249 0.2600 BFGS: 78 14:35:21 -711.406199 0.2907 BFGS: 79 14:35:21 -711.413164 0.3230 BFGS: 80 14:35:22 -711.420140 0.3569 BFGS: 81 14:35:22 -711.427125 0.3921 BFGS: 82 14:35:23 -711.434115 0.4288 BFGS: 83 14:35:23 -711.441105 0.4669 BFGS: 84 14:35:24 -711.448091 0.5062 BFGS: 85 14:35:24 -711.455069 0.5469 BFGS: 86 14:35:25 -711.462032 0.5887 BFGS: 87 14:35:25 -711.468976 0.6317 BFGS: 88 14:35:26 -711.475898 0.6759 BFGS: 89 14:35:26 -711.482753 0.7209 BFGS: 90 14:35:27 -711.489502 0.7666 BFGS: 91 14:35:27 -711.496146 0.8127 BFGS: 92 14:35:27 -711.502683 0.8595 BFGS: 93 14:35:28 -711.509117 0.9069 BFGS: 94 14:35:28 -711.515449 0.9552 BFGS: 95 14:35:29 -711.521685 1.0046 BFGS: 96 14:35:29 -711.527831 1.0556 BFGS: 97 14:35:30 -711.533901 1.1090 BFGS: 98 14:35:30 -711.539920 1.1655 BFGS: 99 14:35:31 -711.546233 1.2294 BFGS: 100 14:35:31 -711.565310 1.2131 BFGS: 101 14:35:32 -711.760993 0.2547 BFGS: 102 14:35:32 -700.497797 33.2077 BFGS: 103 14:35:32 -703.971177 34.3493 BFGS: 104 14:35:33 -706.142198 31.7601 BFGS: 105 14:35:34 -709.368714 21.5291 BFGS: 106 14:35:35 -709.980482 18.2839 BFGS: 107 14:35:35 -710.320094 16.2370 BFGS: 108 14:35:35 -710.557897 14.7459 BFGS: 109 14:35:36 -710.741230 13.5562 BFGS: 110 14:35:36 -710.892993 12.5451 BFGS: 111 14:35:37 -711.022923 11.6474 BFGS: 112 14:35:37 -711.136599 10.8269 BFGS: 113 14:35:37 -711.237158 10.0653 BFGS: 114 14:35:38 -711.326695 9.3535 BFGS: 115 14:35:38 -711.406724 8.6875 BFGS: 116 14:35:38 -711.478421 8.0652 BFGS: 117 14:35:39 -711.542730 7.4849 BFGS: 118 14:35:39 -711.600441 6.9451 BFGS: 119 14:35:39 -711.652243 6.4436 BFGS: 120 14:35:40 -711.698750 5.9782 BFGS: 121 14:35:40 -711.740523 5.5465 BFGS: 122 14:35:41 -711.778073 5.1461 BFGS: 123 14:35:41 -711.811858 4.7746 BFGS: 124 14:35:41 -711.842291 4.4299 BFGS: 125 14:35:42 -711.869736 4.1100 BFGS: 126 14:35:42 -711.894518 3.8131 BFGS: 127 14:35:43 -711.916923 3.5376 BFGS: 128 14:35:43 -711.937205 3.2820 BFGS: 129 14:35:43 -711.955588 3.0449 BFGS: 130 14:35:44 -711.972275 2.8251 BFGS: 131 14:35:44 -711.987444 2.6214 BFGS: 132 14:35:44 -712.001257 2.4327 BFGS: 133 14:35:45 -712.013856 2.2581 BFGS: 134 14:35:45 -712.025372 2.0965 BFGS: 135 14:35:45 -712.035921 1.9473 BFGS: 136 14:35:46 -712.045605 1.8094 BFGS: 137 14:35:46 -712.054519 1.6823 BFGS: 138 14:35:46 -712.062745 1.5651 BFGS: 139 14:35:47 -712.070358 1.4572 BFGS: 140 14:35:47 -712.077425 1.3580 BFGS: 141 14:35:47 -712.084003 1.2668 BFGS: 142 14:35:48 -712.090146 1.1832 BFGS: 143 14:35:48 -712.095898 1.1065 BFGS: 144 14:35:48 -712.101302 1.0363 BFGS: 145 14:35:48 -712.106390 0.9721 BFGS: 146 14:35:49 -712.111195 0.9134 BFGS: 147 14:35:49 -712.115742 0.8599 BFGS: 148 14:35:49 -712.120053 0.8110 BFGS: 149 14:35:49 -712.124148 0.7665 BFGS: 150 14:35:49 -712.128043 0.7259 BFGS: 151 14:35:50 -712.131752 0.6889 BFGS: 152 14:35:50 -712.135284 0.6552 BFGS: 153 14:35:50 -712.138649 0.6244 BFGS: 154 14:35:51 -712.141855 0.5963 BFGS: 155 14:35:51 -712.144907 0.5705 BFGS: 156 14:35:51 -712.147809 0.5469 BFGS: 157 14:35:51 -712.150565 0.5251 BFGS: 158 14:35:52 -712.153179 0.5051 BFGS: 159 14:35:52 -712.155652 0.4867 BFGS: 160 14:35:52 -712.157987 0.4697 BFGS: 161 14:35:52 -712.160189 0.4541 BFGS: 162 14:35:52 -712.162260 0.4400 BFGS: 163 14:35:52 -712.164206 0.4274 BFGS: 164 14:35:53 -712.166034 0.4166 BFGS: 165 14:35:53 -712.167756 0.4079 BFGS: 166 14:35:53 -712.169386 0.4018 BFGS: 167 14:35:53 -712.170942 0.3990 BFGS: 168 14:35:53 -712.172451 0.4001 BFGS: 169 14:35:53 -712.173945 0.4062 BFGS: 170 14:35:53 -712.175460 0.4181 BFGS: 171 14:35:53 -712.177040 0.4366 BFGS: 172 14:35:54 -712.178731 0.4619 BFGS: 173 14:35:54 -712.180580 0.4943 BFGS: 174 14:35:54 -712.182632 0.5333 BFGS: 175 14:35:54 -712.184931 0.5783 BFGS: 176 14:35:55 -712.187516 0.6287 BFGS: 177 14:35:55 -712.190425 0.6835 BFGS: 178 14:35:55 -712.193691 0.7421 BFGS: 179 14:35:55 -712.197344 0.8036 BFGS: 180 14:35:55 -712.201399 0.8672 BFGS: 181 14:35:56 -712.205809 0.9312 BFGS: 182 14:35:56 -712.209704 0.9788 BFGS: 183 14:35:56 -712.213887 1.0253 BFGS: 184 14:35:56 -712.219261 1.0811 BFGS: 185 14:35:56 -712.228558 1.1646 BFGS: 186 14:35:57 -712.255209 1.2857 BFGS: 187 14:35:57 -712.408674 1.0627 BFGS: 188 14:35:57 -711.718264 12.3258 BFGS: 189 14:35:57 -712.428173 0.9734 BFGS: 190 14:35:58 -712.441517 0.8848 BFGS: 191 14:35:58 -712.450739 1.3067 BFGS: 192 14:35:58 -712.458997 0.9350 BFGS: 193 14:35:58 -712.462988 0.8508 BFGS: 194 14:35:58 -712.478514 0.4340 BFGS: 195 14:35:59 -712.483792 0.1681 BFGS: 196 14:35:59 -712.484776 0.1621 BFGS: 197 14:35:59 -712.485168 0.1364 BFGS: 198 14:35:59 -712.484698 0.1416 BFGS: 199 14:35:59 -712.482726 0.1355 BFGS: 200 14:36:00 -712.481754 0.1377 BFGS: 201 14:36:00 -712.478691 0.1467 BFGS: 202 14:36:00 -712.477291 0.1481 BFGS: 203 14:36:00 -712.476931 0.1438 BFGS: 204 14:36:00 -712.477173 0.1371 BFGS: 205 14:36:00 -712.477770 0.1296 BFGS: 206 14:36:01 -712.478570 0.1220 BFGS: 207 14:36:01 -712.479472 0.1144 BFGS: 208 14:36:01 -712.480409 0.1070 BFGS: 209 14:36:01 -712.481339 0.0996 BFGS: 210 14:36:01 -712.482230 0.0923 BFGS: 211 14:36:01 -712.483061 0.0848 BFGS: 212 14:36:02 -712.483817 0.0771 BFGS: 213 14:36:02 -712.484481 0.0691 BFGS: 214 14:36:02 -712.485043 0.0606 BFGS: 215 14:36:02 -712.485490 0.0516 BFGS: 216 14:36:02 -712.485807 0.0420 BFGS: 217 14:36:03 -712.485976 0.0317 BFGS: 218 14:36:03 -712.485974 0.0218 BFGS: 219 14:36:03 -712.485917 0.0180 BFGS: 220 14:36:03 -712.486031 0.0170 BFGS: 221 14:36:03 -712.486382 0.0162 BFGS: 222 14:36:03 -712.486559 0.0158 BFGS: 223 14:36:04 -712.486654 0.0155 BFGS: 224 14:36:04 -712.486715 0.0154 BFGS: 225 14:36:04 -712.486742 0.0154 BFGS: 226 14:36:04 -712.486765 0.0155 BFGS: 227 14:36:04 -712.486767 0.0155 BFGS: 228 14:36:05 -712.486773 0.0154 BFGS: 229 14:36:05 -712.486784 0.0154 BFGS: 230 14:36:05 -712.486838 0.0153 BFGS: 231 14:36:05 -712.486948 0.0151 BFGS: 232 14:36:05 -712.487212 0.0153 BFGS: 233 14:36:06 -712.487762 0.0174 BFGS: 234 14:36:06 -712.488911 0.0225 BFGS: 235 14:36:06 -712.491092 0.0278 BFGS: 236 14:36:06 -712.494483 0.0296 BFGS: 237 14:36:06 -712.497668 0.0218 BFGS: 238 14:36:07 -712.498331 0.0079 BFGS: 239 14:36:07 -712.497429 0.0018 BFGS: 240 14:36:07 -712.496959 0.0008 BFGS: 241 14:36:07 -712.496869 0.0003 BFGS: 242 14:36:07 -712.496851 0.0001 BFGS: 243 14:36:08 -712.496855 0.0000 BFGS: 244 14:36:08 -712.496857 0.0000 BFGS: 245 14:36:08 -712.496857 0.0000 BFGS: 246 14:36:08 -712.496857 0.0000 BFGS: 247 14:36:08 -712.496857 0.0000 Minimization converged after 247 steps. Maximum force component: 5.801537069933127e-09 eV/Angstrom Maximum stress component: 1.7449512856662756e-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', '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 = [[2.91214839e-01 0.00000000e+00 6.16004210e-32] [1.00000000e+00 2.91214839e-01 1.00000000e+00] [7.08785161e-01 7.08785161e-01 1.00000000e+00] [9.57881506e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.24548173e-01 3.33333333e-01] [3.75451827e-01 4.21184939e-02 3.33333333e-01] [6.24548173e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.57881506e-01 6.66666667e-01] [4.21184939e-02 3.75451827e-01 6.66666667e-01] [7.08785161e-01 3.34485226e-32 3.53566861e-31] [1.00000000e+00 7.08785161e-01 1.00000000e+00] [2.91214839e-01 2.91214839e-01 1.00000000e+00] [3.75451827e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.21184939e-02 3.33333333e-01] [9.57881506e-01 6.24548173e-01 3.33333333e-01] [4.21184939e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.75451827e-01 6.66666667e-01] [6.24548173e-01 9.57881506e-01 6.66666667e-01] [3.32893748e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.32893748e-01 5.00000000e-01] [6.67106252e-01 6.67106252e-01 5.00000000e-01] [9.99560414e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.66227081e-01 8.33333333e-01] [3.33772919e-01 4.39585658e-04 8.33333333e-01] [6.66227081e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.99560414e-01 1.66666667e-01] [4.39585658e-04 3.33772919e-01 1.66666667e-01] [6.67106252e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.67106252e-01 5.00000000e-01] [3.32893748e-01 3.32893748e-01 5.00000000e-01] [3.33772919e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 4.39585658e-04 8.33333333e-01] [9.99560414e-01 6.66227081e-01 8.33333333e-01] [4.39585658e-04 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.33772919e-01 1.66666667e-01] [6.66227081e-01 9.99560414e-01 1.66666667e-01] [7.79920237e-01 2.20079763e-01 4.37737075e-01] [7.79920237e-01 5.59840474e-01 4.37737075e-01] [4.40159526e-01 2.20079763e-01 4.37737075e-01] [2.20079763e-01 7.79920237e-01 5.62262925e-01] [5.59840474e-01 7.79920237e-01 5.62262925e-01] [2.20079763e-01 4.40159526e-01 5.62262925e-01] [4.46586904e-01 5.53413096e-01 7.71070409e-01] [4.46586904e-01 8.93173807e-01 7.71070409e-01] [1.06826193e-01 5.53413096e-01 7.71070409e-01] [8.86746430e-01 1.13253570e-01 8.95596258e-01] [2.26507141e-01 1.13253570e-01 8.95596258e-01] [8.86746430e-01 7.73492859e-01 8.95596258e-01] [1.13253570e-01 8.86746430e-01 1.04403742e-01] [1.13253570e-01 2.26507141e-01 1.04403742e-01] [7.73492859e-01 8.86746430e-01 1.04403742e-01] [5.53413096e-01 4.46586904e-01 2.28929591e-01] [8.93173807e-01 4.46586904e-01 2.28929591e-01] [5.53413096e-01 1.06826193e-01 2.28929591e-01] [8.83371506e-01 1.16628494e-01 1.04416723e-01] [8.83371506e-01 7.66743013e-01 1.04416723e-01] [2.33256987e-01 1.16628494e-01 1.04416723e-01] [1.16628494e-01 8.83371506e-01 8.95583277e-01] [7.66743013e-01 8.83371506e-01 8.95583277e-01] [1.16628494e-01 2.33256987e-01 8.95583277e-01] [5.50038173e-01 4.49961827e-01 4.37750056e-01] [5.50038173e-01 1.00076346e-01 4.37750056e-01] [8.99923654e-01 4.49961827e-01 4.37750056e-01] [7.83295160e-01 2.16704840e-01 2.28916611e-01] [4.33409680e-01 2.16704840e-01 2.28916611e-01] [7.83295160e-01 5.66590320e-01 2.28916611e-01] [2.16704840e-01 7.83295160e-01 7.71083389e-01] [2.16704840e-01 4.33409680e-01 7.71083389e-01] [5.66590320e-01 7.83295160e-01 7.71083389e-01] [4.49961827e-01 5.50038173e-01 5.62249944e-01] [1.00076346e-01 5.50038173e-01 5.62249944e-01] [4.49961827e-01 8.99923654e-01 5.62249944e-01] [6.67128678e-01 5.78796914e-01 4.28161109e-01] [4.21203086e-01 8.83317641e-02 4.28161109e-01] [9.11668236e-01 3.32871322e-01 4.28161109e-01] [5.78796914e-01 6.67128678e-01 5.71838891e-01] [8.83317641e-02 4.21203086e-01 5.71838891e-01] [3.32871322e-01 9.11668236e-01 5.71838891e-01] [3.33795345e-01 9.12130247e-01 7.61494442e-01] [8.78697527e-02 4.21665097e-01 7.61494442e-01] [5.78334903e-01 6.66204655e-01 7.61494442e-01] [2.45463581e-01 4.62011411e-04 9.05172225e-01] [7.54998431e-01 7.54536419e-01 9.05172225e-01] [9.99537989e-01 2.45001569e-01 9.05172225e-01] [4.62011411e-04 2.45463581e-01 9.48277754e-02] [7.54536419e-01 7.54998431e-01 9.48277754e-02] [2.45001569e-01 9.99537989e-01 9.48277754e-02] [9.12130247e-01 3.33795345e-01 2.38505558e-01] [4.21665097e-01 8.78697527e-02 2.38505558e-01] [6.66204655e-01 5.78334903e-01 2.38505558e-01] [3.32871322e-01 4.21203086e-01 5.71838891e-01] [5.78796914e-01 9.11668236e-01 5.71838891e-01] [8.83317641e-02 6.67128678e-01 5.71838891e-01] [4.21203086e-01 3.32871322e-01 4.28161109e-01] [9.11668236e-01 5.78796914e-01 4.28161109e-01] [6.67128678e-01 8.83317641e-02 4.28161109e-01] [9.99537989e-01 7.54536419e-01 9.05172225e-01] [2.45463581e-01 2.45001569e-01 9.05172225e-01] [7.54998431e-01 4.62011411e-04 9.05172225e-01] [8.78697527e-02 6.66204655e-01 7.61494442e-01] [5.78334903e-01 9.12130247e-01 7.61494442e-01] [3.33795345e-01 4.21665097e-01 7.61494442e-01] [6.66204655e-01 8.78697527e-02 2.38505558e-01] [9.12130247e-01 5.78334903e-01 2.38505558e-01] [4.21665097e-01 3.33795345e-01 2.38505558e-01] [7.54536419e-01 9.99537989e-01 9.48277754e-02] [2.45001569e-01 2.45463581e-01 9.48277754e-02] [4.62011411e-04 7.54998431e-01 9.48277754e-02]] cellpar = Cell([[12.76539162191993, 1.567451717810091e-16, 9.063158068598226e-17], [-6.382695810959964, 11.055153433839584, 3.0172030071712475e-16], [1.0256148306300502e-16, 2.5266971229972908e-15, 15.75750093894137]]) forces = [[ 8.78681575e-11 1.04791780e-27 8.44831583e-28] [-4.39340788e-11 7.60960566e-11 1.81165109e-27] [-4.39340788e-11 -7.60960566e-11 -2.52389093e-27] [ 8.78681575e-11 1.07504974e-27 5.65836444e-28] [-4.39340788e-11 7.60960566e-11 1.80060178e-27] [-4.39340788e-11 -7.60960566e-11 -2.84432099e-27] [ 8.78681575e-11 1.04791780e-27 8.22732958e-28] [-4.39340788e-11 7.60960566e-11 1.82270041e-27] [-4.39340788e-11 -7.60960566e-11 -2.52389093e-27] [-8.78681575e-11 -1.07892573e-27 -5.35450835e-28] [ 4.39340788e-11 -7.60960566e-11 -1.94424284e-27] [ 4.39340788e-11 7.60960566e-11 2.47969368e-27] [-8.78681575e-11 -1.05566979e-27 -8.00634333e-28] [ 4.39340788e-11 -7.60960566e-11 -2.18352952e-27] [ 4.39340788e-11 7.60960566e-11 2.70067993e-27] [-8.78681575e-11 -1.07892573e-27 -5.13352210e-28] [ 4.39340788e-11 -7.60960566e-11 -1.94424284e-27] [ 4.39340788e-11 7.60960566e-11 2.47969368e-27] [ 1.20843517e-09 1.47762581e-26 8.86691624e-27] [-6.04217584e-10 1.04653555e-09 2.86286333e-26] [-6.04217584e-10 -1.04653555e-09 -3.73187605e-26] [ 1.20843517e-09 1.49623056e-26 8.43046840e-27] [-6.04217584e-10 1.04653555e-09 2.85402388e-26] [-6.04217584e-10 -1.04653555e-09 -3.72745632e-26] [ 1.20843517e-09 1.47762581e-26 8.86691624e-27] [-6.04217584e-10 1.04653555e-09 2.86065346e-26] [-6.04217584e-10 -1.04653555e-09 -3.73187605e-26] [-1.20843517e-09 -1.48382740e-26 -8.75642311e-27] [ 6.04217584e-10 -1.04653555e-09 -2.85402388e-26] [ 6.04217584e-10 1.04653555e-09 3.74071550e-26] [-1.20843517e-09 -1.47762581e-26 -8.99950799e-27] [ 6.04217584e-10 -1.04653555e-09 -2.87916106e-26] [ 6.04217584e-10 1.04653555e-09 3.66889497e-26] [-1.20843517e-09 -1.48382740e-26 -8.75642311e-27] [ 6.04217584e-10 -1.04653555e-09 -2.85402388e-26] [ 6.04217584e-10 1.04653555e-09 3.74071550e-26] [ 2.06717898e-10 -1.19348634e-10 2.15604819e-10] [-7.22521513e-26 2.38697268e-10 2.15604819e-10] [-2.06717898e-10 -1.19348634e-10 2.15604819e-10] [-2.06717898e-10 1.19348634e-10 -2.15604819e-10] [ 2.06717898e-10 1.19348634e-10 -2.15604819e-10] [-6.19410469e-26 -2.38697268e-10 -2.15604819e-10] [ 2.06717898e-10 -1.19348634e-10 2.15604819e-10] [ 4.65432361e-26 2.38697268e-10 2.15604819e-10] [-2.06717898e-10 -1.19348634e-10 2.15604819e-10] [-2.06717898e-10 1.19348634e-10 -2.15604819e-10] [ 2.06717898e-10 1.19348634e-10 -2.15604819e-10] [ 4.64027571e-26 -2.38697268e-10 -2.15604819e-10] [ 2.06717898e-10 -1.19348634e-10 2.15604819e-10] [ 7.23926302e-26 2.38697268e-10 2.15604819e-10] [-2.06717898e-10 -1.19348634e-10 2.15604819e-10] [-2.06717898e-10 1.19348634e-10 -2.15604819e-10] [ 2.06717898e-10 1.19348634e-10 -2.15604819e-10] [ 2.05533630e-26 -2.38697268e-10 -2.15604819e-10] [-5.46271529e-10 3.15390014e-10 9.14211097e-10] [-4.65607186e-26 -6.30780028e-10 9.14211097e-10] [ 5.46271529e-10 3.15390014e-10 9.14211097e-10] [ 5.46271529e-10 -3.15390014e-10 -9.14211097e-10] [-5.46271529e-10 -3.15390014e-10 -9.14211097e-10] [ 9.82595069e-26 6.30780028e-10 -9.14211097e-10] [-5.46271529e-10 3.15390014e-10 9.14211097e-10] [-5.31351364e-27 -6.30780028e-10 9.14211097e-10] [ 5.46271529e-10 3.15390014e-10 9.14211097e-10] [ 5.46271529e-10 -3.15390014e-10 -9.14211097e-10] [-5.46271529e-10 -3.15390014e-10 -9.14211097e-10] [ 9.82595069e-26 6.30780028e-10 -9.14211097e-10] [-5.46271529e-10 3.15390014e-10 9.14211097e-10] [-9.82595069e-26 -6.30780028e-10 9.14211097e-10] [ 5.46271529e-10 3.15390014e-10 9.14211097e-10] [ 5.46271529e-10 -3.15390014e-10 -9.14211097e-10] [-5.46271529e-10 -3.15390014e-10 -9.14211097e-10] [ 9.82595069e-26 6.30780028e-10 -9.14211097e-10] [ 5.80153707e-09 4.45186730e-10 -5.53992221e-09] [-3.28631155e-09 4.80168512e-09 -5.53992221e-09] [-2.51522552e-09 -5.24687185e-09 -5.53992221e-09] [-2.51522552e-09 5.24687185e-09 5.53992221e-09] [ 5.80153707e-09 -4.45186730e-10 5.53992221e-09] [-3.28631155e-09 -4.80168512e-09 5.53992221e-09] [ 5.80153707e-09 4.45186730e-10 -5.53992221e-09] [-3.28631155e-09 4.80168512e-09 -5.53992221e-09] [-2.51522552e-09 -5.24687185e-09 -5.53992221e-09] [-2.51522552e-09 5.24687185e-09 5.53992221e-09] [ 5.80153707e-09 -4.45186730e-10 5.53992221e-09] [-3.28631155e-09 -4.80168512e-09 5.53992221e-09] [ 5.80153707e-09 4.45186730e-10 -5.53992221e-09] [-3.28631155e-09 4.80168512e-09 -5.53992221e-09] [-2.51522552e-09 -5.24687185e-09 -5.53992221e-09] [-2.51522552e-09 5.24687185e-09 5.53992221e-09] [ 5.80153707e-09 -4.45186730e-10 5.53992221e-09] [-3.28631155e-09 -4.80168512e-09 5.53992221e-09] [-5.80153707e-09 -4.45186730e-10 5.53992221e-09] [ 3.28631155e-09 -4.80168512e-09 5.53992221e-09] [ 2.51522552e-09 5.24687185e-09 5.53992221e-09] [ 2.51522552e-09 -5.24687185e-09 -5.53992221e-09] [-5.80153707e-09 4.45186730e-10 -5.53992221e-09] [ 3.28631155e-09 4.80168512e-09 -5.53992221e-09] [-5.80153707e-09 -4.45186730e-10 5.53992221e-09] [ 3.28631155e-09 -4.80168512e-09 5.53992221e-09] [ 2.51522552e-09 5.24687185e-09 5.53992221e-09] [ 2.51522552e-09 -5.24687185e-09 -5.53992221e-09] [-5.80153707e-09 4.45186730e-10 -5.53992221e-09] [ 3.28631155e-09 4.80168512e-09 -5.53992221e-09] [-5.80153707e-09 -4.45186730e-10 5.53992221e-09] [ 3.28631155e-09 -4.80168512e-09 5.53992221e-09] [ 2.51522552e-09 5.24687185e-09 5.53992221e-09] [ 2.51522552e-09 -5.24687185e-09 -5.53992221e-09] [-5.80153707e-09 4.45186730e-10 -5.53992221e-09] [ 3.28631155e-09 4.80168512e-09 -5.53992221e-09]] stress = [-1.74495129e-11 -1.74495129e-11 -1.39762253e-11 -2.71477456e-27 -1.84892169e-27 8.67164029e-27] energy per atom = -6.501180016691567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0