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 14:40:17 -706.271869 1.269814 BFGS: 1 14:40:17 -707.456468 0.941693 BFGS: 2 14:40:17 -703.295030 15.062260 BFGS: 3 14:40:17 -708.766569 0.888115 BFGS: 4 14:40:18 -709.223756 0.855591 BFGS: 5 14:40:18 -709.748463 0.945823 BFGS: 6 14:40:18 -709.886725 0.712620 BFGS: 7 14:40:19 -709.801911 2.972632 BFGS: 8 14:40:20 -709.985765 0.352528 BFGS: 9 14:40:20 -710.020494 0.255966 BFGS: 10 14:40:21 -710.029843 0.927651 BFGS: 11 14:40:21 -710.097696 0.406065 BFGS: 12 14:40:22 -710.213534 0.296930 BFGS: 13 14:40:23 -710.338774 0.322175 BFGS: 14 14:40:23 -710.420567 0.394290 BFGS: 15 14:40:24 -710.467985 0.290807 BFGS: 16 14:40:26 -710.481522 0.309963 BFGS: 17 14:40:27 -710.487332 0.314279 BFGS: 18 14:40:28 -710.514873 0.309162 BFGS: 19 14:40:28 -710.540501 0.301350 BFGS: 20 14:40:29 -710.573735 0.289150 BFGS: 21 14:40:30 -710.611227 0.275407 BFGS: 22 14:40:31 -710.650385 0.261541 BFGS: 23 14:40:32 -710.689857 0.248060 BFGS: 24 14:40:33 -710.728952 0.235147 BFGS: 25 14:40:34 -710.767313 0.222825 BFGS: 26 14:40:35 -710.804736 0.211053 BFGS: 27 14:40:36 -710.841475 0.206625 BFGS: 28 14:40:36 -710.879682 0.195344 BFGS: 29 14:40:37 -710.916222 0.184329 BFGS: 30 14:40:38 -710.950880 0.173701 BFGS: 31 14:40:39 -710.983750 0.163400 BFGS: 32 14:40:40 -711.014808 0.153378 BFGS: 33 14:40:41 -711.044966 0.157333 BFGS: 34 14:40:42 -711.071551 0.148386 BFGS: 35 14:40:43 -711.096858 0.139213 BFGS: 36 14:40:44 -711.120388 0.129930 BFGS: 37 14:40:44 -711.142052 0.120659 BFGS: 38 14:40:46 -711.161754 0.111365 BFGS: 39 14:40:47 -711.179481 0.102069 BFGS: 40 14:40:48 -711.195220 0.092731 BFGS: 41 14:40:49 -711.208996 0.085810 BFGS: 42 14:40:50 -711.220880 0.100400 BFGS: 43 14:40:50 -711.231069 0.114270 BFGS: 44 14:40:51 -711.239141 0.124828 BFGS: 45 14:40:52 -711.245000 0.128556 BFGS: 46 14:40:52 -711.252972 0.123943 BFGS: 47 14:40:53 -711.255129 0.105953 BFGS: 48 14:40:54 -711.253370 0.084752 BFGS: 49 14:40:54 -711.252743 0.071426 BFGS: 50 14:40:55 -711.255108 0.060901 BFGS: 51 14:40:56 -711.262145 0.052694 BFGS: 52 14:40:57 -711.272323 0.052143 BFGS: 53 14:40:58 -711.278596 0.055857 BFGS: 54 14:40:59 -711.280121 0.059522 BFGS: 55 14:40:59 -711.279382 0.059630 BFGS: 56 14:41:00 -711.277166 0.058264 BFGS: 57 14:41:01 -711.273963 0.053491 BFGS: 58 14:41:02 -711.271575 0.048510 BFGS: 59 14:41:03 -711.270630 0.043553 BFGS: 60 14:41:04 -711.272623 0.040709 BFGS: 61 14:41:04 -711.279186 0.043433 BFGS: 62 14:41:05 -711.288765 0.052759 BFGS: 63 14:41:06 -711.297537 0.063840 BFGS: 64 14:41:07 -711.305915 0.074974 BFGS: 65 14:41:08 -711.313723 0.084023 BFGS: 66 14:41:09 -711.321381 0.091189 BFGS: 67 14:41:10 -711.329071 0.097058 BFGS: 68 14:41:11 -711.336606 0.101906 BFGS: 69 14:41:11 -711.343805 0.105946 BFGS: 70 14:41:12 -711.350836 0.109489 BFGS: 71 14:41:12 -711.357785 0.115736 BFGS: 72 14:41:13 -711.364696 0.134283 BFGS: 73 14:41:13 -711.371592 0.155171 BFGS: 74 14:41:13 -711.378489 0.178394 BFGS: 75 14:41:14 -711.385395 0.203734 BFGS: 76 14:41:15 -711.392314 0.230996 BFGS: 77 14:41:15 -711.399249 0.260036 BFGS: 78 14:41:16 -711.406199 0.290745 BFGS: 79 14:41:17 -711.413164 0.323044 BFGS: 80 14:41:17 -711.420140 0.356864 BFGS: 81 14:41:18 -711.427125 0.392145 BFGS: 82 14:41:19 -711.434115 0.428835 BFGS: 83 14:41:19 -711.441105 0.466882 BFGS: 84 14:41:20 -711.448091 0.506237 BFGS: 85 14:41:21 -711.455069 0.546853 BFGS: 86 14:41:22 -711.462032 0.588690 BFGS: 87 14:41:23 -711.468976 0.631711 BFGS: 88 14:41:24 -711.475898 0.675893 BFGS: 89 14:41:25 -711.482753 0.720944 BFGS: 90 14:41:26 -711.489502 0.766564 BFGS: 91 14:41:27 -711.496146 0.812732 BFGS: 92 14:41:28 -711.502683 0.859480 BFGS: 93 14:41:29 -711.509117 0.906897 BFGS: 94 14:41:30 -711.515449 0.955158 BFGS: 95 14:41:30 -711.521685 1.004558 BFGS: 96 14:41:31 -711.527831 1.055578 BFGS: 97 14:41:31 -711.533901 1.108961 BFGS: 98 14:41:31 -711.539920 1.165508 BFGS: 99 14:41:32 -711.546233 1.229406 BFGS: 100 14:41:33 -711.565310 1.213072 BFGS: 101 14:41:33 -711.760993 0.254668 BFGS: 102 14:41:34 -700.497925 33.207867 BFGS: 103 14:41:35 -703.971288 34.349216 BFGS: 104 14:41:35 -706.142475 31.759658 BFGS: 105 14:41:36 -709.368095 21.532386 BFGS: 106 14:41:36 -709.980003 18.286999 BFGS: 107 14:41:37 -710.319733 16.239594 BFGS: 108 14:41:38 -710.557613 14.748134 BFGS: 109 14:41:39 -710.740998 13.558108 BFGS: 110 14:41:40 -710.892798 12.546813 BFGS: 111 14:41:41 -711.022755 11.648905 BFGS: 112 14:41:42 -711.136454 10.828271 BFGS: 113 14:41:43 -711.237033 10.066544 BFGS: 114 14:41:44 -711.326586 9.354697 BFGS: 115 14:41:45 -711.406629 8.688596 BFGS: 116 14:41:45 -711.478338 8.066160 BFGS: 117 14:41:46 -711.542658 7.485829 BFGS: 118 14:41:46 -711.600379 6.945900 BFGS: 119 14:41:47 -711.652188 6.444352 BFGS: 120 14:41:48 -711.698703 5.978901 BFGS: 121 14:41:49 -711.740483 5.547133 BFGS: 122 14:41:49 -711.778038 5.146635 BFGS: 123 14:41:50 -711.811828 4.775092 BFGS: 124 14:41:51 -711.842265 4.430348 BFGS: 125 14:41:51 -711.869714 4.110421 BFGS: 126 14:41:52 -711.894499 3.813510 BFGS: 127 14:41:52 -711.916906 3.537976 BFGS: 128 14:41:53 -711.937190 3.282328 BFGS: 129 14:41:53 -711.955575 3.045202 BFGS: 130 14:41:54 -711.972264 2.825344 BFGS: 131 14:41:55 -711.987435 2.621597 BFGS: 132 14:41:56 -712.001249 2.432891 BFGS: 133 14:41:57 -712.013849 2.258230 BFGS: 134 14:41:57 -712.025367 2.096687 BFGS: 135 14:41:58 -712.035916 1.947397 BFGS: 136 14:41:58 -712.045601 1.809547 BFGS: 137 14:41:59 -712.054515 1.682379 BFGS: 138 14:41:59 -712.062742 1.565180 BFGS: 139 14:42:00 -712.070356 1.457277 BFGS: 140 14:42:01 -712.077422 1.358040 BFGS: 141 14:42:02 -712.084001 1.266874 BFGS: 142 14:42:02 -712.090144 1.183215 BFGS: 143 14:42:03 -712.095897 1.106533 BFGS: 144 14:42:04 -712.101300 1.036324 BFGS: 145 14:42:04 -712.106389 0.972113 BFGS: 146 14:42:05 -712.111194 0.913447 BFGS: 147 14:42:06 -712.115741 0.859896 BFGS: 148 14:42:06 -712.120052 0.811050 BFGS: 149 14:42:07 -712.124148 0.766520 BFGS: 150 14:42:08 -712.128043 0.725935 BFGS: 151 14:42:09 -712.131751 0.688941 BFGS: 152 14:42:09 -712.135283 0.655205 BFGS: 153 14:42:10 -712.138649 0.624412 BFGS: 154 14:42:10 -712.141854 0.596265 BFGS: 155 14:42:11 -712.144906 0.570493 BFGS: 156 14:42:11 -712.147808 0.546847 BFGS: 157 14:42:12 -712.150565 0.525108 BFGS: 158 14:42:12 -712.153178 0.505089 BFGS: 159 14:42:13 -712.155651 0.486639 BFGS: 160 14:42:13 -712.157987 0.469657 BFGS: 161 14:42:13 -712.160188 0.454097 BFGS: 162 14:42:14 -712.162259 0.439980 BFGS: 163 14:42:14 -712.164205 0.427414 BFGS: 164 14:42:15 -712.166034 0.416614 BFGS: 165 14:42:15 -712.167756 0.407919 BFGS: 166 14:42:16 -712.169385 0.401818 BFGS: 167 14:42:16 -712.170942 0.398959 BFGS: 168 14:42:17 -712.172451 0.400136 BFGS: 169 14:42:17 -712.173944 0.406237 BFGS: 170 14:42:17 -712.175460 0.418138 BFGS: 171 14:42:18 -712.177040 0.436560 BFGS: 172 14:42:18 -712.178731 0.461922 BFGS: 173 14:42:19 -712.180580 0.494265 BFGS: 174 14:42:19 -712.182632 0.533261 BFGS: 175 14:42:20 -712.184931 0.578308 BFGS: 176 14:42:20 -712.187516 0.628651 BFGS: 177 14:42:20 -712.190425 0.683495 BFGS: 178 14:42:20 -712.193692 0.742063 BFGS: 179 14:42:20 -712.197345 0.803588 BFGS: 180 14:42:21 -712.201399 0.867174 BFGS: 181 14:42:21 -712.205810 0.931187 BFGS: 182 14:42:21 -712.209704 0.978751 BFGS: 183 14:42:21 -712.213889 1.025275 BFGS: 184 14:42:21 -712.219270 1.081091 BFGS: 185 14:42:21 -712.228609 1.164834 BFGS: 186 14:42:22 -712.255511 1.286014 BFGS: 187 14:42:22 -712.410785 1.052027 BFGS: 188 14:42:22 -711.733644 12.160808 BFGS: 189 14:42:22 -712.429633 0.964444 BFGS: 190 14:42:22 -712.442273 0.881273 BFGS: 191 14:42:23 -712.451442 1.274353 BFGS: 192 14:42:23 -712.458924 0.947523 BFGS: 193 14:42:23 -712.463729 0.835537 BFGS: 194 14:42:23 -712.478541 0.429032 BFGS: 195 14:42:23 -712.484128 0.191734 BFGS: 196 14:42:23 -712.485117 0.195381 BFGS: 197 14:42:24 -712.485211 0.153090 BFGS: 198 14:42:24 -712.484886 0.149136 BFGS: 199 14:42:24 -712.483253 0.127699 BFGS: 200 14:42:24 -712.482636 0.125041 BFGS: 201 14:42:24 -712.479810 0.132070 BFGS: 202 14:42:24 -712.478433 0.139190 BFGS: 203 14:42:24 -712.478041 0.139728 BFGS: 204 14:42:24 -712.478221 0.136359 BFGS: 205 14:42:24 -712.478744 0.130929 BFGS: 206 14:42:25 -712.479464 0.124479 BFGS: 207 14:42:25 -712.480289 0.117553 BFGS: 208 14:42:25 -712.481155 0.110411 BFGS: 209 14:42:25 -712.482020 0.103142 BFGS: 210 14:42:25 -712.482855 0.095744 BFGS: 211 14:42:25 -712.483639 0.088164 BFGS: 212 14:42:25 -712.484357 0.080326 BFGS: 213 14:42:25 -712.484994 0.072047 BFGS: 214 14:42:26 -712.485537 0.063386 BFGS: 215 14:42:26 -712.485975 0.054206 BFGS: 216 14:42:26 -712.486295 0.044341 BFGS: 217 14:42:26 -712.486481 0.033821 BFGS: 218 14:42:26 -712.486515 0.023327 BFGS: 219 14:42:26 -712.486471 0.018337 BFGS: 220 14:42:26 -712.486606 0.016585 BFGS: 221 14:42:26 -712.487045 0.015359 BFGS: 222 14:42:26 -712.487228 0.014846 BFGS: 223 14:42:26 -712.487313 0.014607 BFGS: 224 14:42:26 -712.487363 0.014496 BFGS: 225 14:42:26 -712.487381 0.014461 BFGS: 226 14:42:27 -712.487390 0.014495 BFGS: 227 14:42:27 -712.487386 0.014477 BFGS: 228 14:42:27 -712.487360 0.014456 BFGS: 229 14:42:27 -712.487347 0.014426 BFGS: 230 14:42:27 -712.487323 0.014588 BFGS: 231 14:42:27 -712.487320 0.015009 BFGS: 232 14:42:27 -712.487389 0.017299 BFGS: 233 14:42:27 -712.487681 0.023328 BFGS: 234 14:42:27 -712.488557 0.031152 BFGS: 235 14:42:27 -712.490590 0.037451 BFGS: 236 14:42:27 -712.493886 0.033775 BFGS: 237 14:42:27 -712.496643 0.016582 BFGS: 238 14:42:28 -712.497234 0.002939 BFGS: 239 14:42:28 -712.496981 0.000269 BFGS: 240 14:42:28 -712.496880 0.000113 BFGS: 241 14:42:28 -712.496864 0.000057 BFGS: 242 14:42:28 -712.496857 0.000020 BFGS: 243 14:42:28 -712.496856 0.000006 BFGS: 244 14:42:28 -712.496857 0.000001 BFGS: 245 14:42:28 -712.496857 0.000000 BFGS: 246 14:42:28 -712.496857 0.000000 BFGS: 247 14:42:29 -712.496857 0.000000 Minimization converged after 247 steps. Maximum force component: 3.695296993658023e-09 eV/Angstrom Maximum stress component: 1.529862992724191e-10 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 1.61667859e-32 1.25156411e-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 1.56093105e-32 0.00000000e+00] [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 4.39585653e-04 8.33333333e-01] [6.66227081e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.99560414e-01 1.66666667e-01] [4.39585653e-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 4.39585653e-04 8.33333333e-01] [9.99560414e-01 6.66227081e-01 8.33333333e-01] [4.39585653e-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 4.62011413e-04 9.05172225e-01] [7.54998431e-01 7.54536419e-01 9.05172225e-01] [9.99537989e-01 2.45001569e-01 9.05172225e-01] [4.62011413e-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 4.62011413e-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] [4.62011413e-04 7.54998431e-01 9.48277754e-02]] cellpar = Cell([[12.765391622067822, 1.0550263638023864e-16, 9.06317680237234e-17], [-6.38269581103391, 11.055153433967668, 3.017210440280649e-16], [1.0256254774091708e-16, 2.526699740840826e-15, 15.757500938518925]]) forces = [[ 1.98817116e-11 1.56565186e-28 2.18501426e-28] [-9.94085580e-12 1.72180673e-11 9.97694407e-29] [-9.94085580e-12 -1.72180673e-11 -4.89535209e-28] [ 1.98817116e-11 1.33309244e-28 -2.12421758e-28] [-9.94085580e-12 1.72180673e-11 2.04737909e-28] [-9.94085580e-12 -1.72180673e-11 -9.64655642e-28] [ 1.98817116e-11 1.48813206e-28 2.29550738e-28] [-9.94085580e-12 1.72180673e-11 7.21461597e-29] [-9.94085580e-12 -1.72180673e-11 -4.78485897e-28] [-1.98817116e-11 -1.72069148e-28 1.46125883e-28] [ 9.94085580e-12 -1.72180673e-11 -2.59984471e-28] [ 9.94085580e-12 1.72180673e-11 9.17696065e-28] [-1.98817116e-11 -1.02301321e-28 -6.71523235e-28] [ 9.94085580e-12 -1.72180673e-11 -4.69921406e-28] [ 9.94085580e-12 1.72180673e-11 9.64655642e-28] [-1.98817116e-11 -1.64317167e-28 1.68224508e-28] [ 9.94085580e-12 -1.72180673e-11 -2.48935158e-28] [ 9.94085580e-12 1.72180673e-11 9.64655642e-28] [ 1.33456163e-09 1.09987963e-26 9.62981525e-27] [-6.67280813e-10 1.15576427e-09 3.13225291e-26] [-6.67280813e-10 -1.15576427e-09 -4.05269459e-26] [ 1.33456163e-09 1.09677883e-26 9.12154688e-27] [-6.67280813e-10 1.15576427e-09 3.10573456e-26] [-6.67280813e-10 -1.15576427e-09 -4.12396265e-26] [ 1.33456163e-09 1.09987963e-26 9.65191387e-27] [-6.67280813e-10 1.15576427e-09 3.13225291e-26] [-6.67280813e-10 -1.15576427e-09 -4.05324705e-26] [-1.33456163e-09 -1.09367804e-26 -9.35772593e-27] [ 6.67280813e-10 -1.15576427e-09 -3.18749948e-26] [ 6.67280813e-10 1.15576427e-09 4.12838238e-26] [-1.33456163e-09 -1.09057725e-26 -8.94475788e-27] [ 6.67280813e-10 -1.15576427e-09 -3.13667264e-26] [ 6.67280813e-10 1.15576427e-09 4.08860485e-26] [-1.33456163e-09 -1.09367804e-26 -9.34253313e-27] [ 6.67280813e-10 -1.15576427e-09 -3.18528961e-26] [ 6.67280813e-10 1.15576427e-09 4.12396265e-26] [-1.09286669e-09 6.30966875e-10 -2.05108593e-10] [-1.78963553e-25 -1.26193375e-09 -2.05108593e-10] [ 1.09286669e-09 6.30966875e-10 -2.05108593e-10] [ 1.09286669e-09 -6.30966875e-10 2.05108593e-10] [-1.09286669e-09 -6.30966875e-10 2.05108593e-10] [ 1.37157220e-25 1.26193375e-09 2.05108593e-10] [-1.09286669e-09 6.30966875e-10 -2.05108593e-10] [-1.37157220e-25 -1.26193375e-09 -2.05108593e-10] [ 1.09286669e-09 6.30966875e-10 -2.05108593e-10] [ 1.09286669e-09 -6.30966875e-10 2.05108593e-10] [-1.09286669e-09 -6.30966875e-10 2.05108593e-10] [ 1.78963553e-25 1.26193375e-09 2.05108593e-10] [-1.09286669e-09 6.30966875e-10 -2.05108593e-10] [-1.78963553e-25 -1.26193375e-09 -2.05108593e-10] [ 1.09286669e-09 6.30966875e-10 -2.05108593e-10] [ 1.09286669e-09 -6.30966875e-10 2.05108593e-10] [-1.09286669e-09 -6.30966875e-10 2.05108593e-10] [-2.78316001e-26 1.26193375e-09 2.05108593e-10] [-2.65759012e-10 1.53436037e-10 9.29869587e-11] [-6.57490733e-26 -3.06872074e-10 9.29869587e-11] [ 2.65759012e-10 1.53436037e-10 9.29869587e-11] [ 2.65759012e-10 -1.53436037e-10 -9.29869587e-11] [-2.65759012e-10 -1.53436037e-10 -9.29869587e-11] [ 6.57490733e-26 3.06872074e-10 -9.29869587e-11] [-2.65759012e-10 1.53436037e-10 9.29869587e-11] [-1.40502850e-26 -3.06872074e-10 9.29869587e-11] [ 2.65759012e-10 1.53436037e-10 9.29869587e-11] [ 2.65759012e-10 -1.53436037e-10 -9.29869587e-11] [-2.65759012e-10 -1.53436037e-10 -9.29869587e-11] [ 2.45018684e-26 3.06872074e-10 -9.29869587e-11] [-2.65759012e-10 1.53436037e-10 9.29869587e-11] [-2.45018684e-26 -3.06872074e-10 9.29869587e-11] [ 2.65759012e-10 1.53436037e-10 9.29869587e-11] [ 2.65759012e-10 -1.53436037e-10 -9.29869587e-11] [-2.65759012e-10 -1.53436037e-10 -9.29869587e-11] [ 2.45018684e-26 3.06872074e-10 -9.29869587e-11] [ 3.69529699e-09 -6.05365325e-10 2.60705473e-09] [-1.32338675e-09 3.50290373e-09 2.60705473e-09] [-2.37191025e-09 -2.89753841e-09 2.60705473e-09] [-2.37191025e-09 2.89753841e-09 -2.60705473e-09] [ 3.69529699e-09 6.05365325e-10 -2.60705473e-09] [-1.32338675e-09 -3.50290373e-09 -2.60705473e-09] [ 3.69529699e-09 -6.05365325e-10 2.60705473e-09] [-1.32338675e-09 3.50290373e-09 2.60705473e-09] [-2.37191025e-09 -2.89753841e-09 2.60705473e-09] [-2.37191025e-09 2.89753841e-09 -2.60705473e-09] [ 3.69529699e-09 6.05365325e-10 -2.60705473e-09] [-1.32338675e-09 -3.50290373e-09 -2.60705473e-09] [ 3.69529699e-09 -6.05365325e-10 2.60705473e-09] [-1.32338675e-09 3.50290373e-09 2.60705473e-09] [-2.37191025e-09 -2.89753841e-09 2.60705473e-09] [-2.37191025e-09 2.89753841e-09 -2.60705473e-09] [ 3.69529699e-09 6.05365325e-10 -2.60705473e-09] [-1.32338675e-09 -3.50290373e-09 -2.60705473e-09] [-3.69529699e-09 6.05365325e-10 -2.60705473e-09] [ 1.32338675e-09 -3.50290373e-09 -2.60705473e-09] [ 2.37191025e-09 2.89753841e-09 -2.60705473e-09] [ 2.37191025e-09 -2.89753841e-09 2.60705473e-09] [-3.69529699e-09 -6.05365325e-10 2.60705473e-09] [ 1.32338675e-09 3.50290373e-09 2.60705473e-09] [-3.69529699e-09 6.05365325e-10 -2.60705473e-09] [ 1.32338675e-09 -3.50290373e-09 -2.60705473e-09] [ 2.37191025e-09 2.89753841e-09 -2.60705473e-09] [ 2.37191025e-09 -2.89753841e-09 2.60705473e-09] [-3.69529699e-09 -6.05365325e-10 2.60705473e-09] [ 1.32338675e-09 3.50290373e-09 2.60705473e-09] [-3.69529699e-09 6.05365325e-10 -2.60705473e-09] [ 1.32338675e-09 -3.50290373e-09 -2.60705473e-09] [ 2.37191025e-09 2.89753841e-09 -2.60705473e-09] [ 2.37191025e-09 -2.89753841e-09 2.60705473e-09] [-3.69529699e-09 -6.05365325e-10 2.60705473e-09] [ 1.32338675e-09 3.50290373e-09 2.60705473e-09]] stress = [ 1.60934789e-11 1.60934789e-11 -1.52986299e-10 -6.29263381e-26 -2.15865980e-26 -1.22799405e-27] energy per atom = -6.501180016693222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0