element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', '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: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 14:40:21 -619.035501 13.339768 BFGS: 1 14:40:21 -643.410534 11.137770 BFGS: 2 14:40:22 -653.454483 4.589871 BFGS: 3 14:40:22 -660.167425 4.254732 BFGS: 4 14:40:22 -664.293723 3.843012 BFGS: 5 14:40:22 -667.656373 3.333318 BFGS: 6 14:40:22 -670.577397 2.728561 BFGS: 7 14:40:22 -673.131269 2.047736 BFGS: 8 14:40:22 -675.359276 1.379323 BFGS: 9 14:40:22 -677.317129 1.597117 BFGS: 10 14:40:23 -679.077520 1.820803 BFGS: 11 14:40:23 -680.716302 1.988324 BFGS: 12 14:40:24 -682.246245 2.057520 BFGS: 13 14:40:24 -683.546659 2.014462 BFGS: 14 14:40:25 -684.692341 1.877226 BFGS: 15 14:40:26 -685.708903 1.659234 BFGS: 16 14:40:26 -686.588886 1.407108 BFGS: 17 14:40:27 -687.324500 1.113136 BFGS: 18 14:40:27 -687.907938 1.008002 BFGS: 19 14:40:28 -688.332201 0.946550 BFGS: 20 14:40:28 -688.603921 0.898928 BFGS: 21 14:40:30 -688.759743 0.867302 BFGS: 22 14:40:30 -688.867720 0.850805 BFGS: 23 14:40:31 -688.972721 0.842660 BFGS: 24 14:40:31 -689.079217 0.837230 BFGS: 25 14:40:32 -689.182128 0.832317 BFGS: 26 14:40:32 -689.277374 0.827172 BFGS: 27 14:40:33 -689.363497 0.821576 BFGS: 28 14:40:34 -689.441055 0.815500 BFGS: 29 14:40:34 -689.511602 0.808975 BFGS: 30 14:40:36 -689.576920 0.802042 BFGS: 31 14:40:37 -689.638619 0.794741 BFGS: 32 14:40:37 -689.697986 0.787105 BFGS: 33 14:40:38 -689.755979 0.779162 BFGS: 34 14:40:39 -689.813271 0.770939 BFGS: 35 14:40:39 -689.870319 0.762457 BFGS: 36 14:40:40 -689.927421 0.753737 BFGS: 37 14:40:41 -689.984761 0.744799 BFGS: 38 14:40:42 -690.042445 0.735658 BFGS: 39 14:40:42 -690.100528 0.726331 BFGS: 40 14:40:43 -690.159024 0.716831 BFGS: 41 14:40:43 -690.217927 0.707170 BFGS: 42 14:40:44 -690.277210 0.697360 BFGS: 43 14:40:44 -690.336836 0.687412 BFGS: 44 14:40:46 -690.396763 0.677333 BFGS: 45 14:40:47 -690.456939 0.667133 BFGS: 46 14:40:47 -690.517311 0.656820 BFGS: 47 14:40:48 -690.577824 0.646399 BFGS: 48 14:40:48 -690.638421 0.635878 BFGS: 49 14:40:49 -690.699044 0.625263 BFGS: 50 14:40:49 -690.759633 0.614560 BFGS: 51 14:40:50 -690.820132 0.603773 BFGS: 52 14:40:51 -690.880480 0.592909 BFGS: 53 14:40:51 -690.940621 0.581971 BFGS: 54 14:40:51 -691.000496 0.570964 BFGS: 55 14:40:52 -691.060051 0.559893 BFGS: 56 14:40:52 -691.119228 0.548762 BFGS: 57 14:40:53 -691.177975 0.537575 BFGS: 58 14:40:53 -691.236237 0.526336 BFGS: 59 14:40:53 -691.293964 0.515048 BFGS: 60 14:40:54 -691.351106 0.503716 BFGS: 61 14:40:54 -691.407613 0.492342 BFGS: 62 14:40:55 -691.463440 0.480930 BFGS: 63 14:40:55 -691.518541 0.469483 BFGS: 64 14:40:56 -691.572874 0.458004 BFGS: 65 14:40:56 -691.626396 0.446497 BFGS: 66 14:40:57 -691.679069 0.434964 BFGS: 67 14:40:57 -691.730855 0.423408 BFGS: 68 14:40:58 -691.781718 0.411831 BFGS: 69 14:40:58 -691.831624 0.400237 BFGS: 70 14:40:58 -691.880542 0.388627 BFGS: 71 14:40:59 -691.928441 0.377005 BFGS: 72 14:41:00 -691.975293 0.365371 BFGS: 73 14:41:00 -692.021072 0.353730 BFGS: 74 14:41:01 -692.065753 0.342081 BFGS: 75 14:41:01 -692.109312 0.330429 BFGS: 76 14:41:01 -692.151729 0.318773 BFGS: 77 14:41:02 -692.192983 0.307117 BFGS: 78 14:41:02 -692.233056 0.295462 BFGS: 79 14:41:02 -692.271932 0.286469 BFGS: 80 14:41:03 -692.309594 0.277476 BFGS: 81 14:41:03 -692.346030 0.268346 BFGS: 82 14:41:03 -692.381225 0.259087 BFGS: 83 14:41:04 -692.415170 0.249705 BFGS: 84 14:41:04 -692.447854 0.240207 BFGS: 85 14:41:04 -692.479267 0.239535 BFGS: 86 14:41:05 -692.509403 0.241762 BFGS: 87 14:41:05 -692.538254 0.243970 BFGS: 88 14:41:06 -692.565815 0.246156 BFGS: 89 14:41:06 -692.592082 0.248320 BFGS: 90 14:41:07 -692.617051 0.250459 BFGS: 91 14:41:07 -692.640721 0.252572 BFGS: 92 14:41:08 -692.663090 0.254657 BFGS: 93 14:41:08 -692.684158 0.256713 BFGS: 94 14:41:09 -692.703926 0.258738 BFGS: 95 14:41:09 -692.722397 0.260729 BFGS: 96 14:41:10 -692.739576 0.262685 BFGS: 97 14:41:10 -692.755467 0.264603 BFGS: 98 14:41:11 -692.770078 0.266481 BFGS: 99 14:41:11 -692.783419 0.268315 BFGS: 100 14:41:12 -692.795502 0.270101 BFGS: 101 14:41:12 -692.806343 0.271836 BFGS: 102 14:41:13 -692.815963 0.273514 BFGS: 103 14:41:13 -692.824390 0.275127 BFGS: 104 14:41:14 -692.831658 0.276667 BFGS: 105 14:41:14 -692.837820 0.278120 BFGS: 106 14:41:15 -692.842951 0.279469 BFGS: 107 14:41:15 -692.847167 0.280685 BFGS: 108 14:41:16 -692.850662 0.281721 BFGS: 109 14:41:16 -692.853781 0.282497 BFGS: 110 14:41:17 -692.857129 0.282870 BFGS: 111 14:41:17 -692.861614 0.282638 BFGS: 112 14:41:18 -692.867308 0.281741 BFGS: 113 14:41:18 -692.874002 0.280370 BFGS: 114 14:41:19 -692.881608 0.278667 BFGS: 115 14:41:19 -692.889979 0.276730 BFGS: 116 14:41:19 -692.898979 0.274626 BFGS: 117 14:41:20 -692.908498 0.272398 BFGS: 118 14:41:21 -692.918445 0.270075 BFGS: 119 14:41:21 -692.928749 0.267681 BFGS: 120 14:41:22 -692.939352 0.265229 BFGS: 121 14:41:22 -692.950205 0.262733 BFGS: 122 14:41:23 -692.961267 0.260201 BFGS: 123 14:41:23 -692.972503 0.257640 BFGS: 124 14:41:24 -692.983882 0.255055 BFGS: 125 14:41:24 -692.995376 0.252452 BFGS: 126 14:41:24 -693.006961 0.249833 BFGS: 127 14:41:25 -693.018616 0.247202 BFGS: 128 14:41:25 -693.030321 0.244562 BFGS: 129 14:41:25 -693.042057 0.241914 BFGS: 130 14:41:26 -693.053810 0.239260 BFGS: 131 14:41:26 -693.065563 0.236601 BFGS: 132 14:41:26 -693.077304 0.233939 BFGS: 133 14:41:27 -693.089021 0.231275 BFGS: 134 14:41:27 -693.100703 0.228609 BFGS: 135 14:41:27 -693.112338 0.225942 BFGS: 136 14:41:28 -693.123920 0.223275 BFGS: 137 14:41:28 -693.135438 0.220608 BFGS: 138 14:41:28 -693.146886 0.217941 BFGS: 139 14:41:28 -693.158257 0.215275 BFGS: 140 14:41:29 -693.169545 0.212610 BFGS: 141 14:41:29 -693.180744 0.209946 BFGS: 142 14:41:29 -693.191849 0.207284 BFGS: 143 14:41:30 -693.202855 0.204623 BFGS: 144 14:41:30 -693.213759 0.201964 BFGS: 145 14:41:31 -693.224556 0.199307 BFGS: 146 14:41:31 -693.235243 0.196651 BFGS: 147 14:41:31 -693.245818 0.193998 BFGS: 148 14:41:32 -693.256277 0.191347 BFGS: 149 14:41:32 -693.266618 0.188697 BFGS: 150 14:41:33 -693.276838 0.186050 BFGS: 151 14:41:33 -693.286936 0.183405 BFGS: 152 14:41:33 -693.296909 0.180762 BFGS: 153 14:41:34 -693.306757 0.178122 BFGS: 154 14:41:34 -693.316477 0.175483 BFGS: 155 14:41:35 -693.326068 0.172847 BFGS: 156 14:41:35 -693.335529 0.170214 BFGS: 157 14:41:35 -693.344859 0.167582 BFGS: 158 14:41:36 -693.354056 0.164953 BFGS: 159 14:41:36 -693.363121 0.162326 BFGS: 160 14:41:36 -693.372051 0.159702 BFGS: 161 14:41:37 -693.380846 0.157080 BFGS: 162 14:41:37 -693.389506 0.154461 BFGS: 163 14:41:37 -693.398030 0.151844 BFGS: 164 14:41:38 -693.406417 0.149230 BFGS: 165 14:41:38 -693.414668 0.146618 BFGS: 166 14:41:38 -693.422780 0.144009 BFGS: 167 14:41:39 -693.430755 0.141402 BFGS: 168 14:41:39 -693.438591 0.138798 BFGS: 169 14:41:39 -693.446289 0.136197 BFGS: 170 14:41:39 -693.453847 0.133598 BFGS: 171 14:41:40 -693.461267 0.131002 BFGS: 172 14:41:40 -693.468547 0.128409 BFGS: 173 14:41:40 -693.475687 0.125818 BFGS: 174 14:41:41 -693.482687 0.123230 BFGS: 175 14:41:41 -693.489548 0.120645 BFGS: 176 14:41:42 -693.496268 0.118063 BFGS: 177 14:41:42 -693.502848 0.115484 BFGS: 178 14:41:43 -693.509288 0.112908 BFGS: 179 14:41:43 -693.515587 0.110335 BFGS: 180 14:41:43 -693.521746 0.107765 BFGS: 181 14:41:44 -693.527765 0.105198 BFGS: 182 14:41:44 -693.533642 0.102634 BFGS: 183 14:41:44 -693.539379 0.100073 BFGS: 184 14:41:45 -693.544976 0.097515 BFGS: 185 14:41:45 -693.550432 0.094960 BFGS: 186 14:41:45 -693.555747 0.092409 BFGS: 187 14:41:46 -693.560921 0.089861 BFGS: 188 14:41:46 -693.565955 0.087316 BFGS: 189 14:41:47 -693.570848 0.084774 BFGS: 190 14:41:47 -693.575601 0.082236 BFGS: 191 14:41:47 -693.580213 0.079702 BFGS: 192 14:41:48 -693.584685 0.077171 BFGS: 193 14:41:48 -693.589016 0.074644 BFGS: 194 14:41:48 -693.593206 0.072120 BFGS: 195 14:41:49 -693.597257 0.069600 BFGS: 196 14:41:49 -693.601167 0.067084 BFGS: 197 14:41:50 -693.604937 0.064571 BFGS: 198 14:41:50 -693.608566 0.062063 BFGS: 199 14:41:50 -693.612056 0.059558 BFGS: 200 14:41:50 -693.615405 0.057058 BFGS: 201 14:41:51 -693.618615 0.054562 BFGS: 202 14:41:51 -693.621685 0.052070 BFGS: 203 14:41:51 -693.624615 0.049582 BFGS: 204 14:41:52 -693.627405 0.047099 BFGS: 205 14:41:52 -693.630056 0.044621 BFGS: 206 14:41:52 -693.632567 0.042147 BFGS: 207 14:41:53 -693.634939 0.039678 BFGS: 208 14:41:53 -693.637172 0.037214 BFGS: 209 14:41:53 -693.639265 0.034756 BFGS: 210 14:41:54 -693.641220 0.032302 BFGS: 211 14:41:54 -693.643035 0.029855 BFGS: 212 14:41:54 -693.644712 0.027413 BFGS: 213 14:41:55 -693.646249 0.024978 BFGS: 214 14:41:55 -693.647648 0.022549 BFGS: 215 14:41:55 -693.648908 0.020127 BFGS: 216 14:41:55 -693.650030 0.017713 BFGS: 217 14:41:56 -693.651014 0.015307 BFGS: 218 14:41:56 -693.651859 0.012910 BFGS: 219 14:41:56 -693.652566 0.010524 BFGS: 220 14:41:56 -693.653134 0.008149 BFGS: 221 14:41:57 -693.653565 0.005947 BFGS: 222 14:41:57 -693.653858 0.003946 BFGS: 223 14:41:57 -693.654012 0.001913 BFGS: 224 14:41:57 -693.654039 0.000609 BFGS: 225 14:41:58 -693.654039 0.000553 BFGS: 226 14:41:58 -693.654039 0.000287 BFGS: 227 14:41:58 -693.654039 0.000252 BFGS: 228 14:41:58 -693.654039 0.000175 BFGS: 229 14:41:59 -693.654039 0.000141 BFGS: 230 14:41:59 -693.654039 0.000051 BFGS: 231 14:41:59 -693.654039 0.000023 BFGS: 232 14:42:00 -693.654039 0.000014 BFGS: 233 14:42:00 -693.654039 0.000014 BFGS: 234 14:42:00 -693.654039 0.000010 BFGS: 235 14:42:00 -693.654039 0.000005 BFGS: 236 14:42:01 -693.654039 0.000003 BFGS: 237 14:42:01 -693.654039 0.000001 BFGS: 238 14:42:01 -693.654039 0.000001 BFGS: 239 14:42:02 -693.654039 0.000000 BFGS: 240 14:42:02 -693.654039 0.000000 BFGS: 241 14:42:02 -693.654039 0.000000 BFGS: 242 14:42:02 -693.654039 0.000000 BFGS: 243 14:42:03 -693.654039 0.000000 BFGS: 244 14:42:03 -693.654039 0.000000 BFGS: 245 14:42:03 -693.654039 0.000000 BFGS: 246 14:42:03 -693.654039 0.000000 BFGS: 247 14:42:03 -693.654039 0.000000 Minimization converged after 247 steps. Maximum force component: 8.752085265351436e-09 eV/Angstrom Maximum stress component: 2.454554529308209e-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 = [[4.42986094e-01 1.52526447e-32 9.10124168e-33] [0.00000000e+00 4.42986094e-01 1.31057880e-31] [5.57013906e-01 5.57013906e-01 1.22451632e-16] [1.09652761e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.76319427e-01 3.33333333e-01] [2.23680573e-01 8.90347239e-01 3.33333333e-01] [7.76319427e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.09652761e-01 6.66666667e-01] [8.90347239e-01 2.23680573e-01 6.66666667e-01] [5.57013906e-01 0.00000000e+00 7.28099334e-33] [3.69191398e-16 5.57013906e-01 1.22451632e-16] [4.42986094e-01 4.42986094e-01 1.38338873e-31] [2.23680573e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.90347239e-01 3.33333333e-01] [1.09652761e-01 7.76319427e-01 3.33333333e-01] [8.90347239e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.23680573e-01 6.66666667e-01] [7.76319427e-01 1.09652761e-01 6.66666667e-01] [2.62515932e-01 4.72369786e-32 6.23435055e-32] [1.00000000e+00 2.62515932e-01 9.46529134e-32] [7.37484068e-01 7.37484068e-01 1.22451632e-16] [9.29182599e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.95849265e-01 3.33333333e-01] [4.04150735e-01 7.08174015e-02 3.33333333e-01] [5.95849265e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.29182599e-01 6.66666667e-01] [7.08174015e-02 4.04150735e-01 6.66666667e-01] [7.37484068e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.37484068e-01 1.22451632e-16] [2.62515932e-01 2.62515932e-01 3.64049667e-32] [4.04150735e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.08174015e-02 3.33333333e-01] [9.29182599e-01 5.95849265e-01 3.33333333e-01] [7.08174015e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.04150735e-01 6.66666667e-01] [5.95849265e-01 9.29182599e-01 6.66666667e-01] [2.60998097e-01 1.00000000e+00 5.00000000e-01] [3.69191398e-16 2.60998097e-01 5.00000000e-01] [7.39001903e-01 7.39001903e-01 5.00000000e-01] [9.27664764e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.94331431e-01 8.33333333e-01] [4.05668569e-01 7.23352361e-02 8.33333333e-01] [5.94331431e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.27664764e-01 1.66666667e-01] [7.23352361e-02 4.05668569e-01 1.66666667e-01] [7.39001903e-01 1.00000000e+00 5.00000000e-01] [1.38446774e-16 7.39001903e-01 5.00000000e-01] [2.60998097e-01 2.60998097e-01 5.00000000e-01] [4.05668569e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 7.23352361e-02 8.33333333e-01] [9.27664764e-01 5.94331431e-01 8.33333333e-01] [7.23352361e-02 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.05668569e-01 1.66666667e-01] [5.94331431e-01 9.27664764e-01 1.66666667e-01] [5.03227353e-01 4.96772647e-01 6.79277125e-01] [5.03227353e-01 6.45470515e-03 6.79277125e-01] [9.93545295e-01 4.96772647e-01 6.79277125e-01] [4.96772647e-01 5.03227353e-01 3.20722875e-01] [6.45470515e-03 5.03227353e-01 3.20722875e-01] [4.96772647e-01 9.93545295e-01 3.20722875e-01] [1.69894019e-01 8.30105981e-01 1.26104582e-02] [1.69894019e-01 3.39788038e-01 1.26104582e-02] [6.60211962e-01 8.30105981e-01 1.26104582e-02] [1.63439314e-01 8.36560686e-01 6.54056208e-01] [6.73121372e-01 8.36560686e-01 6.54056208e-01] [1.63439314e-01 3.26878628e-01 6.54056208e-01] [8.36560686e-01 1.63439314e-01 3.45943792e-01] [8.36560686e-01 6.73121372e-01 3.45943792e-01] [3.26878628e-01 1.63439314e-01 3.45943792e-01] [8.30105981e-01 1.69894019e-01 9.87389542e-01] [3.39788038e-01 1.69894019e-01 9.87389542e-01] [8.30105981e-01 6.60211962e-01 9.87389542e-01] [6.64967985e-01 7.52783503e-01 5.69179519e-01] [2.47216497e-01 9.12184482e-01 5.69179519e-01] [8.78155180e-02 3.35032015e-01 5.69179519e-01] [7.52783503e-01 6.64967985e-01 4.30820481e-01] [9.12184482e-01 2.47216497e-01 4.30820481e-01] [3.35032015e-01 8.78155180e-02 4.30820481e-01] [3.31634652e-01 8.61168363e-02 9.02512853e-01] [9.13883164e-01 2.45517815e-01 9.02512853e-01] [7.54482185e-01 6.68365348e-01 9.02512853e-01] [4.19450170e-01 9.98301318e-01 7.64153814e-01] [5.78851149e-01 5.80549830e-01 7.64153814e-01] [1.69868165e-03 4.21148851e-01 7.64153814e-01] [9.98301318e-01 4.19450170e-01 2.35846186e-01] [5.80549830e-01 5.78851149e-01 2.35846186e-01] [4.21148851e-01 1.69868165e-03 2.35846186e-01] [8.61168363e-02 3.31634652e-01 9.74871474e-02] [2.45517815e-01 9.13883164e-01 9.74871474e-02] [6.68365348e-01 7.54482185e-01 9.74871474e-02] [3.35032015e-01 2.47216497e-01 4.30820481e-01] [7.52783503e-01 8.78155180e-02 4.30820481e-01] [9.12184482e-01 6.64967985e-01 4.30820481e-01] [2.47216497e-01 3.35032015e-01 5.69179519e-01] [8.78155180e-02 7.52783503e-01 5.69179519e-01] [6.64967985e-01 9.12184482e-01 5.69179519e-01] [1.69868165e-03 5.80549830e-01 7.64153814e-01] [4.19450170e-01 4.21148851e-01 7.64153814e-01] [5.78851149e-01 9.98301318e-01 7.64153814e-01] [9.13883164e-01 6.68365348e-01 9.02512853e-01] [7.54482185e-01 8.61168363e-02 9.02512853e-01] [3.31634652e-01 2.45517815e-01 9.02512853e-01] [6.68365348e-01 9.13883164e-01 9.74871474e-02] [8.61168363e-02 7.54482185e-01 9.74871474e-02] [2.45517815e-01 3.31634652e-01 9.74871474e-02] [5.80549830e-01 1.69868165e-03 2.35846186e-01] [4.21148851e-01 4.19450170e-01 2.35846186e-01] [9.98301318e-01 5.78851149e-01 2.35846186e-01]] cellpar = Cell([[19.245917958416594, -2.7672235092769854e-17, -5.228136774381383e-17], [-9.622958979208295, 16.667453871139884, -5.34501103683573e-16], [-1.9931770500424503e-17, 3.889474532991352e-15, 6.77157693633811]]) forces = [[ 6.91504613e-09 -9.94243393e-27 -1.87879268e-26] [-3.45752307e-09 5.98860562e-09 -1.92045908e-25] [-3.45752307e-09 -5.98860562e-09 2.10832351e-25] [ 6.91504613e-09 -9.94216001e-27 -1.87882235e-26] [-3.45752307e-09 5.98860562e-09 -1.92045315e-25] [-3.45752307e-09 -5.98860562e-09 2.10832796e-25] [ 6.91504613e-09 -9.94243393e-27 -1.87870365e-26] [-3.45752307e-09 5.98860562e-09 -1.92045611e-25] [-3.45752307e-09 -5.98860562e-09 2.10831906e-25] [-6.91504613e-09 9.94243393e-27 1.87965331e-26] [ 3.45752307e-09 -5.98860562e-09 1.92053921e-25] [ 3.45752307e-09 5.98860562e-09 -2.10832351e-25] [-6.91504613e-09 9.94261655e-27 1.87827333e-26] [ 3.45752307e-09 -5.98860562e-09 1.92045463e-25] [ 3.45752307e-09 5.98860562e-09 -2.10829383e-25] [-6.91504613e-09 9.94243393e-27 1.87971266e-26] [ 3.45752307e-09 -5.98860562e-09 1.92053624e-25] [ 3.45752307e-09 5.98860562e-09 -2.10833390e-25] [ 3.29078662e-09 -4.74325806e-27 -8.94414136e-27] [-1.64539331e-09 2.84990481e-09 -9.13958806e-26] [-1.64539331e-09 -2.84990481e-09 1.00338167e-25] [ 3.29078662e-09 -4.73157068e-27 -8.94888966e-27] [-1.64539331e-09 2.84990481e-09 -9.13914291e-26] [-1.64539331e-09 -2.84990481e-09 1.00329487e-25] [ 3.29078662e-09 -4.74398852e-27 -8.94414136e-27] [-1.64539331e-09 2.84990481e-09 -9.13958806e-26] [-1.64539331e-09 -2.84990481e-09 1.00338241e-25] [-3.29078662e-09 4.73157068e-27 8.93939307e-27] [ 1.64539331e-09 -2.84990481e-09 9.13911323e-26] [ 1.64539331e-09 2.84990481e-09 -1.00325925e-25] [-3.29078662e-09 4.72572699e-27 8.94829612e-27] [ 1.64539331e-09 -2.84990481e-09 9.13961774e-26] [ 1.64539331e-09 2.84990481e-09 -1.00337870e-25] [-3.29078662e-09 4.73157068e-27 8.93939307e-27] [ 1.64539331e-09 -2.84990481e-09 9.13911323e-26] [ 1.64539331e-09 2.84990481e-09 -1.00326371e-25] [ 3.45026992e-09 -4.94919214e-27 -9.37381511e-27] [-1.72513496e-09 2.98802140e-09 -9.58224085e-26] [-1.72513496e-09 -2.98802140e-09 1.05192069e-25] [ 3.45026992e-09 -4.96672321e-27 -9.37500219e-27] [-1.72513496e-09 2.98802140e-09 -9.58209432e-26] [-1.72513496e-09 -2.98802140e-09 1.05193404e-25] [ 3.45026992e-09 -4.94919214e-27 -9.36906682e-27] [-1.72513496e-09 2.98802140e-09 -9.58219633e-26] [-1.72513496e-09 -2.98802140e-09 1.05192959e-25] [-3.45026992e-09 4.96818413e-27 9.37426026e-27] [ 1.72513496e-09 -2.98802140e-09 9.58203311e-26] [ 1.72513496e-09 2.98802140e-09 -1.05195333e-25] [-3.45026992e-09 4.97256690e-27 9.37427881e-27] [ 1.72513496e-09 -2.98802140e-09 9.58207763e-26] [ 1.72513496e-09 2.98802140e-09 -1.05194851e-25] [-3.45026992e-09 4.96672321e-27 9.37440865e-27] [ 1.72513496e-09 -2.98802140e-09 9.58212956e-26] [ 1.72513496e-09 2.98802140e-09 -1.05195333e-25] [-2.34559116e-09 1.35422769e-09 -8.75208527e-09] [-5.40236834e-25 -2.70845537e-09 -8.75208527e-09] [ 2.34559116e-09 1.35422769e-09 -8.75208527e-09] [ 2.34559116e-09 -1.35422769e-09 8.75208527e-09] [-2.34559116e-09 -1.35422769e-09 8.75208527e-09] [ 7.05079481e-25 2.70845537e-09 8.75208527e-09] [-2.34559116e-09 1.35422769e-09 -8.75208527e-09] [-7.05079481e-25 -2.70845537e-09 -8.75208527e-09] [ 2.34559116e-09 1.35422769e-09 -8.75208527e-09] [ 2.34559116e-09 -1.35422769e-09 8.75208527e-09] [-2.34559116e-09 -1.35422769e-09 8.75208527e-09] [ 7.88984494e-25 2.70845537e-09 8.75208527e-09] [-2.34559116e-09 1.35422769e-09 -8.75208527e-09] [-2.49536669e-25 -2.70845537e-09 -8.75208527e-09] [ 2.34559116e-09 1.35422769e-09 -8.75208527e-09] [ 2.34559116e-09 -1.35422769e-09 8.75208527e-09] [-2.34559116e-09 -1.35422769e-09 8.75208527e-09] [ 4.27415154e-26 2.70845537e-09 8.75208527e-09] [-3.43912196e-09 6.45194880e-09 -3.50635995e-09] [-3.86799059e-09 -6.20434138e-09 -3.50635995e-09] [ 7.30711254e-09 -2.47607417e-10 -3.50635995e-09] [ 7.30711254e-09 2.47607417e-10 3.50635995e-09] [-3.43912196e-09 -6.45194880e-09 3.50635995e-09] [-3.86799059e-09 6.20434138e-09 3.50635995e-09] [-3.43912196e-09 6.45194880e-09 -3.50635995e-09] [-3.86799059e-09 -6.20434138e-09 -3.50635995e-09] [ 7.30711254e-09 -2.47607417e-10 -3.50635995e-09] [ 7.30711254e-09 2.47607417e-10 3.50635995e-09] [-3.43912196e-09 -6.45194880e-09 3.50635995e-09] [-3.86799059e-09 6.20434138e-09 3.50635995e-09] [-3.43912196e-09 6.45194880e-09 -3.50635995e-09] [-3.86799059e-09 -6.20434138e-09 -3.50635995e-09] [ 7.30711254e-09 -2.47607417e-10 -3.50635995e-09] [ 7.30711254e-09 2.47607417e-10 3.50635995e-09] [-3.43912196e-09 -6.45194880e-09 3.50635995e-09] [-3.86799059e-09 6.20434138e-09 3.50635995e-09] [ 3.43912196e-09 -6.45194880e-09 3.50635995e-09] [ 3.86799059e-09 6.20434138e-09 3.50635995e-09] [-7.30711254e-09 2.47607417e-10 3.50635995e-09] [-7.30711254e-09 -2.47607417e-10 -3.50635995e-09] [ 3.43912196e-09 6.45194880e-09 -3.50635995e-09] [ 3.86799059e-09 -6.20434138e-09 -3.50635995e-09] [ 3.43912196e-09 -6.45194880e-09 3.50635995e-09] [ 3.86799059e-09 6.20434138e-09 3.50635995e-09] [-7.30711254e-09 2.47607417e-10 3.50635995e-09] [-7.30711254e-09 -2.47607417e-10 -3.50635995e-09] [ 3.43912196e-09 6.45194880e-09 -3.50635995e-09] [ 3.86799059e-09 -6.20434138e-09 -3.50635995e-09] [ 3.43912196e-09 -6.45194880e-09 3.50635995e-09] [ 3.86799059e-09 6.20434138e-09 3.50635995e-09] [-7.30711254e-09 2.47607417e-10 3.50635995e-09] [-7.30711254e-09 -2.47607417e-10 -3.50635995e-09] [ 3.43912196e-09 6.45194880e-09 -3.50635995e-09] [ 3.86799059e-09 -6.20434138e-09 -3.50635995e-09]] stress = [ 2.45455453e-10 2.45455453e-10 -1.69281662e-10 -1.64363747e-25 -5.86340169e-27 -3.03773743e-26] energy per atom = -6.422722587747018 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0