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 21:22:47 -619.035501 13.3398 BFGS: 1 21:22:47 -643.410534 11.1378 BFGS: 2 21:22:47 -653.454483 4.5899 BFGS: 3 21:22:47 -660.167425 4.2547 BFGS: 4 21:22:47 -664.293723 3.8430 BFGS: 5 21:22:47 -667.656373 3.3333 BFGS: 6 21:22:48 -670.577397 2.7286 BFGS: 7 21:22:48 -673.131269 2.0477 BFGS: 8 21:22:48 -675.359276 1.3793 BFGS: 9 21:22:48 -677.317129 1.5971 BFGS: 10 21:22:48 -679.077520 1.8208 BFGS: 11 21:22:48 -680.716302 1.9883 BFGS: 12 21:22:48 -682.246245 2.0575 BFGS: 13 21:22:48 -683.546659 2.0145 BFGS: 14 21:22:48 -684.692341 1.8772 BFGS: 15 21:22:48 -685.708903 1.6592 BFGS: 16 21:22:48 -686.588886 1.4071 BFGS: 17 21:22:48 -687.324500 1.1131 BFGS: 18 21:22:48 -687.907938 1.0080 BFGS: 19 21:22:48 -688.332201 0.9465 BFGS: 20 21:22:48 -688.603921 0.8989 BFGS: 21 21:22:48 -688.759743 0.8673 BFGS: 22 21:22:48 -688.867720 0.8508 BFGS: 23 21:22:48 -688.972721 0.8427 BFGS: 24 21:22:48 -689.079217 0.8372 BFGS: 25 21:22:48 -689.182128 0.8323 BFGS: 26 21:22:48 -689.277374 0.8272 BFGS: 27 21:22:48 -689.363497 0.8216 BFGS: 28 21:22:48 -689.441055 0.8155 BFGS: 29 21:22:48 -689.511602 0.8090 BFGS: 30 21:22:48 -689.576920 0.8020 BFGS: 31 21:22:48 -689.638619 0.7947 BFGS: 32 21:22:48 -689.697986 0.7871 BFGS: 33 21:22:48 -689.755979 0.7792 BFGS: 34 21:22:48 -689.813271 0.7709 BFGS: 35 21:22:48 -689.870319 0.7625 BFGS: 36 21:22:48 -689.927421 0.7537 BFGS: 37 21:22:48 -689.984761 0.7448 BFGS: 38 21:22:48 -690.042445 0.7357 BFGS: 39 21:22:48 -690.100528 0.7263 BFGS: 40 21:22:48 -690.159024 0.7168 BFGS: 41 21:22:48 -690.217927 0.7072 BFGS: 42 21:22:48 -690.277210 0.6974 BFGS: 43 21:22:49 -690.336836 0.6874 BFGS: 44 21:22:49 -690.396763 0.6773 BFGS: 45 21:22:49 -690.456939 0.6671 BFGS: 46 21:22:49 -690.517311 0.6568 BFGS: 47 21:22:49 -690.577824 0.6464 BFGS: 48 21:22:49 -690.638421 0.6359 BFGS: 49 21:22:49 -690.699044 0.6253 BFGS: 50 21:22:49 -690.759633 0.6146 BFGS: 51 21:22:49 -690.820132 0.6038 BFGS: 52 21:22:49 -690.880480 0.5929 BFGS: 53 21:22:49 -690.940621 0.5820 BFGS: 54 21:22:49 -691.000496 0.5710 BFGS: 55 21:22:49 -691.060051 0.5599 BFGS: 56 21:22:49 -691.119228 0.5488 BFGS: 57 21:22:49 -691.177975 0.5376 BFGS: 58 21:22:49 -691.236237 0.5263 BFGS: 59 21:22:49 -691.293964 0.5150 BFGS: 60 21:22:49 -691.351106 0.5037 BFGS: 61 21:22:49 -691.407613 0.4923 BFGS: 62 21:22:49 -691.463440 0.4809 BFGS: 63 21:22:49 -691.518541 0.4695 BFGS: 64 21:22:49 -691.572874 0.4580 BFGS: 65 21:22:49 -691.626396 0.4465 BFGS: 66 21:22:49 -691.679069 0.4350 BFGS: 67 21:22:49 -691.730855 0.4234 BFGS: 68 21:22:49 -691.781718 0.4118 BFGS: 69 21:22:49 -691.831624 0.4002 BFGS: 70 21:22:49 -691.880542 0.3886 BFGS: 71 21:22:49 -691.928441 0.3770 BFGS: 72 21:22:49 -691.975293 0.3654 BFGS: 73 21:22:49 -692.021072 0.3537 BFGS: 74 21:22:49 -692.065753 0.3421 BFGS: 75 21:22:49 -692.109312 0.3304 BFGS: 76 21:22:49 -692.151729 0.3188 BFGS: 77 21:22:49 -692.192983 0.3071 BFGS: 78 21:22:50 -692.233056 0.2955 BFGS: 79 21:22:50 -692.271932 0.2865 BFGS: 80 21:22:50 -692.309594 0.2775 BFGS: 81 21:22:50 -692.346030 0.2683 BFGS: 82 21:22:50 -692.381225 0.2591 BFGS: 83 21:22:50 -692.415170 0.2497 BFGS: 84 21:22:50 -692.447854 0.2402 BFGS: 85 21:22:50 -692.479267 0.2395 BFGS: 86 21:22:50 -692.509403 0.2418 BFGS: 87 21:22:50 -692.538254 0.2440 BFGS: 88 21:22:50 -692.565815 0.2462 BFGS: 89 21:22:50 -692.592082 0.2483 BFGS: 90 21:22:50 -692.617051 0.2505 BFGS: 91 21:22:50 -692.640721 0.2526 BFGS: 92 21:22:50 -692.663090 0.2547 BFGS: 93 21:22:50 -692.684158 0.2567 BFGS: 94 21:22:50 -692.703926 0.2587 BFGS: 95 21:22:50 -692.722397 0.2607 BFGS: 96 21:22:50 -692.739576 0.2627 BFGS: 97 21:22:50 -692.755467 0.2646 BFGS: 98 21:22:50 -692.770078 0.2665 BFGS: 99 21:22:50 -692.783419 0.2683 BFGS: 100 21:22:50 -692.795502 0.2701 BFGS: 101 21:22:50 -692.806343 0.2718 BFGS: 102 21:22:50 -692.815963 0.2735 BFGS: 103 21:22:50 -692.824390 0.2751 BFGS: 104 21:22:50 -692.831658 0.2767 BFGS: 105 21:22:50 -692.837820 0.2781 BFGS: 106 21:22:50 -692.842951 0.2795 BFGS: 107 21:22:50 -692.847167 0.2807 BFGS: 108 21:22:50 -692.850662 0.2817 BFGS: 109 21:22:50 -692.853781 0.2825 BFGS: 110 21:22:50 -692.857129 0.2829 BFGS: 111 21:22:50 -692.861614 0.2826 BFGS: 112 21:22:50 -692.867308 0.2817 BFGS: 113 21:22:51 -692.874002 0.2804 BFGS: 114 21:22:51 -692.881608 0.2787 BFGS: 115 21:22:51 -692.889979 0.2767 BFGS: 116 21:22:51 -692.898979 0.2746 BFGS: 117 21:22:51 -692.908498 0.2724 BFGS: 118 21:22:51 -692.918445 0.2701 BFGS: 119 21:22:51 -692.928749 0.2677 BFGS: 120 21:22:51 -692.939352 0.2652 BFGS: 121 21:22:51 -692.950205 0.2627 BFGS: 122 21:22:51 -692.961267 0.2602 BFGS: 123 21:22:51 -692.972503 0.2576 BFGS: 124 21:22:51 -692.983882 0.2551 BFGS: 125 21:22:51 -692.995376 0.2525 BFGS: 126 21:22:51 -693.006961 0.2498 BFGS: 127 21:22:51 -693.018616 0.2472 BFGS: 128 21:22:51 -693.030321 0.2446 BFGS: 129 21:22:51 -693.042057 0.2419 BFGS: 130 21:22:51 -693.053810 0.2393 BFGS: 131 21:22:51 -693.065563 0.2366 BFGS: 132 21:22:51 -693.077304 0.2339 BFGS: 133 21:22:51 -693.089021 0.2313 BFGS: 134 21:22:51 -693.100703 0.2286 BFGS: 135 21:22:51 -693.112338 0.2259 BFGS: 136 21:22:51 -693.123920 0.2233 BFGS: 137 21:22:51 -693.135438 0.2206 BFGS: 138 21:22:51 -693.146886 0.2179 BFGS: 139 21:22:51 -693.158257 0.2153 BFGS: 140 21:22:51 -693.169545 0.2126 BFGS: 141 21:22:51 -693.180744 0.2099 BFGS: 142 21:22:51 -693.191849 0.2073 BFGS: 143 21:22:51 -693.202855 0.2046 BFGS: 144 21:22:51 -693.213759 0.2020 BFGS: 145 21:22:51 -693.224556 0.1993 BFGS: 146 21:22:51 -693.235243 0.1967 BFGS: 147 21:22:51 -693.245818 0.1940 BFGS: 148 21:22:52 -693.256277 0.1913 BFGS: 149 21:22:52 -693.266618 0.1887 BFGS: 150 21:22:52 -693.276838 0.1861 BFGS: 151 21:22:52 -693.286936 0.1834 BFGS: 152 21:22:52 -693.296909 0.1808 BFGS: 153 21:22:52 -693.306757 0.1781 BFGS: 154 21:22:52 -693.316477 0.1755 BFGS: 155 21:22:52 -693.326068 0.1728 BFGS: 156 21:22:52 -693.335529 0.1702 BFGS: 157 21:22:52 -693.344859 0.1676 BFGS: 158 21:22:52 -693.354056 0.1650 BFGS: 159 21:22:52 -693.363121 0.1623 BFGS: 160 21:22:52 -693.372051 0.1597 BFGS: 161 21:22:52 -693.380846 0.1571 BFGS: 162 21:22:52 -693.389506 0.1545 BFGS: 163 21:22:52 -693.398030 0.1518 BFGS: 164 21:22:52 -693.406417 0.1492 BFGS: 165 21:22:52 -693.414668 0.1466 BFGS: 166 21:22:52 -693.422780 0.1440 BFGS: 167 21:22:52 -693.430755 0.1414 BFGS: 168 21:22:52 -693.438591 0.1388 BFGS: 169 21:22:52 -693.446289 0.1362 BFGS: 170 21:22:52 -693.453847 0.1336 BFGS: 171 21:22:52 -693.461267 0.1310 BFGS: 172 21:22:52 -693.468547 0.1284 BFGS: 173 21:22:52 -693.475687 0.1258 BFGS: 174 21:22:52 -693.482687 0.1232 BFGS: 175 21:22:52 -693.489548 0.1206 BFGS: 176 21:22:52 -693.496268 0.1181 BFGS: 177 21:22:52 -693.502848 0.1155 BFGS: 178 21:22:52 -693.509288 0.1129 BFGS: 179 21:22:52 -693.515587 0.1103 BFGS: 180 21:22:52 -693.521746 0.1078 BFGS: 181 21:22:52 -693.527765 0.1052 BFGS: 182 21:22:53 -693.533642 0.1026 BFGS: 183 21:22:53 -693.539379 0.1001 BFGS: 184 21:22:53 -693.544976 0.0975 BFGS: 185 21:22:53 -693.550432 0.0950 BFGS: 186 21:22:53 -693.555747 0.0924 BFGS: 187 21:22:53 -693.560921 0.0899 BFGS: 188 21:22:53 -693.565955 0.0873 BFGS: 189 21:22:53 -693.570848 0.0848 BFGS: 190 21:22:53 -693.575601 0.0822 BFGS: 191 21:22:53 -693.580213 0.0797 BFGS: 192 21:22:53 -693.584685 0.0772 BFGS: 193 21:22:53 -693.589016 0.0746 BFGS: 194 21:22:53 -693.593206 0.0721 BFGS: 195 21:22:53 -693.597257 0.0696 BFGS: 196 21:22:53 -693.601167 0.0671 BFGS: 197 21:22:53 -693.604937 0.0646 BFGS: 198 21:22:53 -693.608566 0.0621 BFGS: 199 21:22:53 -693.612056 0.0596 BFGS: 200 21:22:53 -693.615405 0.0571 BFGS: 201 21:22:53 -693.618615 0.0546 BFGS: 202 21:22:53 -693.621685 0.0521 BFGS: 203 21:22:53 -693.624615 0.0496 BFGS: 204 21:22:53 -693.627405 0.0471 BFGS: 205 21:22:53 -693.630056 0.0446 BFGS: 206 21:22:53 -693.632567 0.0421 BFGS: 207 21:22:53 -693.634939 0.0397 BFGS: 208 21:22:53 -693.637172 0.0372 BFGS: 209 21:22:53 -693.639265 0.0348 BFGS: 210 21:22:53 -693.641220 0.0323 BFGS: 211 21:22:53 -693.643035 0.0299 BFGS: 212 21:22:53 -693.644712 0.0274 BFGS: 213 21:22:53 -693.646249 0.0250 BFGS: 214 21:22:53 -693.647648 0.0225 BFGS: 215 21:22:53 -693.648908 0.0201 BFGS: 216 21:22:53 -693.650030 0.0177 BFGS: 217 21:22:54 -693.651014 0.0153 BFGS: 218 21:22:54 -693.651859 0.0129 BFGS: 219 21:22:54 -693.652566 0.0105 BFGS: 220 21:22:54 -693.653134 0.0081 BFGS: 221 21:22:54 -693.653565 0.0059 BFGS: 222 21:22:54 -693.653858 0.0039 BFGS: 223 21:22:54 -693.654012 0.0019 BFGS: 224 21:22:54 -693.654039 0.0006 BFGS: 225 21:22:54 -693.654039 0.0006 BFGS: 226 21:22:54 -693.654039 0.0003 BFGS: 227 21:22:54 -693.654039 0.0003 BFGS: 228 21:22:54 -693.654039 0.0002 BFGS: 229 21:22:54 -693.654039 0.0001 BFGS: 230 21:22:54 -693.654039 0.0001 BFGS: 231 21:22:54 -693.654039 0.0000 BFGS: 232 21:22:54 -693.654039 0.0000 BFGS: 233 21:22:54 -693.654039 0.0000 BFGS: 234 21:22:54 -693.654039 0.0000 BFGS: 235 21:22:54 -693.654039 0.0000 BFGS: 236 21:22:54 -693.654039 0.0000 BFGS: 237 21:22:54 -693.654039 0.0000 BFGS: 238 21:22:54 -693.654039 0.0000 BFGS: 239 21:22:54 -693.654039 0.0000 BFGS: 240 21:22:54 -693.654039 0.0000 BFGS: 241 21:22:54 -693.654039 0.0000 BFGS: 242 21:22:54 -693.654039 0.0000 BFGS: 243 21:22:54 -693.654039 0.0000 BFGS: 244 21:22:54 -693.654039 0.0000 BFGS: 245 21:22:54 -693.654039 0.0000 BFGS: 246 21:22:54 -693.654039 0.0000 BFGS: 247 21:22:54 -693.654039 0.0000 Minimization converged after 247 steps. Maximum force component: 8.752087599717016e-09 eV/Angstrom Maximum stress component: 2.4545676484235836e-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 0.00000000e+00 0.00000000e+00] [3.23042473e-16 4.42986094e-01 9.46529134e-32] [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 5.91617735e-32 3.91353392e-32] [4.61489248e-17 5.57013906e-01 1.22451632e-16] [4.42986094e-01 4.42986094e-01 1.96586820e-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 0.00000000e+00 0.00000000e+00] [1.84595699e-16 2.62515932e-01 1.16495893e-31] [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 4.73294188e-32 6.82593126e-32] [1.00000000e+00 7.37484068e-01 1.22451632e-16] [2.62515932e-01 2.62515932e-01 1.01933907e-31] [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] [9.22978495e-17 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] [1.00000000e+00 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([[19.24591795841663, -1.4385399890963042e-16, -5.228136774381232e-17], [-9.622958979208313, 16.667453871139863, -5.345011036835375e-16], [-1.9931770500421696e-17, 3.889474532991345e-15, 6.771576936338108]]) forces = [[ 6.91505684e-09 -5.16866394e-26 -1.87876591e-26] [-3.45752842e-09 5.98861489e-09 -1.92050954e-25] [-3.45752842e-09 -5.98861489e-09 2.10824961e-25] [ 6.91505684e-09 -5.16866394e-26 -1.87894397e-26] [-3.45752842e-09 5.98861489e-09 -1.92041457e-25] [-3.45752842e-09 -5.98861489e-09 2.10823774e-25] [ 6.91505684e-09 -5.16867307e-26 -1.87864720e-26] [-3.45752842e-09 5.98861489e-09 -1.92052141e-25] [-3.45752842e-09 -5.98861489e-09 2.10824219e-25] [-6.91505684e-09 5.16863655e-26 1.87775690e-26] [ 3.45752842e-09 -5.98861489e-09 1.92038489e-25] [ 3.45752842e-09 5.98861489e-09 -2.10835645e-25] [-6.91505684e-09 5.16864568e-26 1.87740077e-26] [ 3.45752842e-09 -5.98861489e-09 1.92041457e-25] [ 3.45752842e-09 5.98861489e-09 -2.10828523e-25] [-6.91505684e-09 5.16863655e-26 1.87775690e-26] [ 3.45752842e-09 -5.98861489e-09 1.92037673e-25] [ 3.45752842e-09 5.98861489e-09 -2.10835645e-25] [ 3.29080531e-09 -2.45971901e-26 -8.94241151e-27] [-1.64540265e-09 2.84992100e-09 -9.13958385e-26] [-1.64540265e-09 -2.84992100e-09 1.00330131e-25] [ 3.29080531e-09 -2.45971901e-26 -8.94419213e-27] [-1.64540265e-09 2.84992100e-09 -9.13928384e-26] [-1.64540265e-09 -2.84992100e-09 1.00331689e-25] [ 3.29080531e-09 -2.45971901e-26 -8.94241151e-27] [-1.64540265e-09 2.84992100e-09 -9.13952125e-26] [-1.64540265e-09 -2.84992100e-09 1.00328127e-25] [-3.29080531e-09 2.45971901e-26 8.93350846e-27] [ 1.64540265e-09 -2.84992100e-09 9.13880901e-26] [ 1.64540265e-09 2.84992100e-09 -1.00331689e-25] [-3.29080531e-09 2.45942683e-26 8.93232139e-27] [ 1.64540265e-09 -2.84992100e-09 9.13869030e-26] [ 1.64540265e-09 2.84992100e-09 -1.00322786e-25] [-3.29080531e-09 2.45971901e-26 8.93291492e-27] [ 1.64540265e-09 -2.84992100e-09 9.13892772e-26] [ 1.64540265e-09 2.84992100e-09 -1.00331095e-25] [ 3.45029174e-09 -2.57834310e-26 -9.37209379e-27] [-1.72514587e-09 2.98804030e-09 -9.58219760e-26] [-1.72514587e-09 -2.98804030e-09 1.05194812e-25] [ 3.45029174e-09 -2.57892747e-26 -9.37624855e-27] [-1.72514587e-09 2.98804030e-09 -9.58239049e-26] [-1.72514587e-09 -2.98804030e-09 1.05193625e-25] [ 3.45029174e-09 -2.57863528e-26 -9.37268733e-27] [-1.72514587e-09 2.98804030e-09 -9.58227179e-26] [-1.72514587e-09 -2.98804030e-09 1.05193625e-25] [-3.45029174e-09 2.57892747e-26 9.37342925e-27] [ 1.72514587e-09 -2.98804030e-09 9.58200470e-26] [ 1.72514587e-09 2.98804030e-09 -1.05193031e-25] [-3.45029174e-09 2.57863528e-26 9.37268733e-27] [ 1.72514587e-09 -2.98804030e-09 9.58244985e-26] [ 1.72514587e-09 2.98804030e-09 -1.05195999e-25] [-3.45029174e-09 2.57892747e-26 9.37357763e-27] [ 1.72514587e-09 -2.98804030e-09 9.58191567e-26] [ 1.72514587e-09 2.98804030e-09 -1.05195999e-25] [-2.34558884e-09 1.35422635e-09 -8.75208760e-09] [-1.32009654e-24 -2.70845270e-09 -8.75208760e-09] [ 2.34558884e-09 1.35422635e-09 -8.75208760e-09] [ 2.34558884e-09 -1.35422635e-09 8.75208760e-09] [-2.34558884e-09 -1.35422635e-09 8.75208760e-09] [ 9.06506235e-25 2.70845270e-09 8.75208760e-09] [-2.34558884e-09 1.35422635e-09 -8.75208760e-09] [-6.99711082e-25 -2.70845270e-09 -8.75208760e-09] [ 2.34558884e-09 1.35422635e-09 -8.75208760e-09] [ 2.34558884e-09 -1.35422635e-09 8.75208760e-09] [-2.34558884e-09 -1.35422635e-09 8.75208760e-09] [ 9.06506235e-25 2.70845270e-09 8.75208760e-09] [-2.34558884e-09 1.35422635e-09 -8.75208760e-09] [ 2.95279556e-25 -2.70845270e-09 -8.75208760e-09] [ 2.34558884e-09 1.35422635e-09 -8.75208760e-09] [ 2.34558884e-09 -1.35422635e-09 8.75208760e-09] [-2.34558884e-09 -1.35422635e-09 8.75208760e-09] [-2.95279556e-25 2.70845270e-09 8.75208760e-09] [-3.43907879e-09 6.45186452e-09 -3.50634766e-09] [-3.86793918e-09 -6.20426186e-09 -3.50634766e-09] [ 7.30701797e-09 -2.47602660e-10 -3.50634766e-09] [ 7.30701797e-09 2.47602660e-10 3.50634766e-09] [-3.43907879e-09 -6.45186452e-09 3.50634766e-09] [-3.86793918e-09 6.20426186e-09 3.50634766e-09] [-3.43907879e-09 6.45186452e-09 -3.50634766e-09] [-3.86793918e-09 -6.20426186e-09 -3.50634766e-09] [ 7.30701797e-09 -2.47602660e-10 -3.50634766e-09] [ 7.30701797e-09 2.47602660e-10 3.50634766e-09] [-3.43907879e-09 -6.45186452e-09 3.50634766e-09] [-3.86793918e-09 6.20426186e-09 3.50634766e-09] [-3.43907879e-09 6.45186452e-09 -3.50634766e-09] [-3.86793918e-09 -6.20426186e-09 -3.50634766e-09] [ 7.30701797e-09 -2.47602660e-10 -3.50634766e-09] [ 7.30701797e-09 2.47602660e-10 3.50634766e-09] [-3.43907879e-09 -6.45186452e-09 3.50634766e-09] [-3.86793918e-09 6.20426186e-09 3.50634766e-09] [ 3.43907879e-09 -6.45186452e-09 3.50634766e-09] [ 3.86793918e-09 6.20426186e-09 3.50634766e-09] [-7.30701797e-09 2.47602660e-10 3.50634766e-09] [-7.30701797e-09 -2.47602660e-10 -3.50634766e-09] [ 3.43907879e-09 6.45186452e-09 -3.50634766e-09] [ 3.86793918e-09 -6.20426186e-09 -3.50634766e-09] [ 3.43907879e-09 -6.45186452e-09 3.50634766e-09] [ 3.86793918e-09 6.20426186e-09 3.50634766e-09] [-7.30701797e-09 2.47602660e-10 3.50634766e-09] [-7.30701797e-09 -2.47602660e-10 -3.50634766e-09] [ 3.43907879e-09 6.45186452e-09 -3.50634766e-09] [ 3.86793918e-09 -6.20426186e-09 -3.50634766e-09] [ 3.43907879e-09 -6.45186452e-09 3.50634766e-09] [ 3.86793918e-09 6.20426186e-09 3.50634766e-09] [-7.30701797e-09 2.47602660e-10 3.50634766e-09] [-7.30701797e-09 -2.47602660e-10 -3.50634766e-09] [ 3.43907879e-09 6.45186452e-09 -3.50634766e-09] [ 3.86793918e-09 -6.20426186e-09 -3.50634766e-09]] stress = [ 2.45456765e-10 2.45456765e-10 -1.69281374e-10 -1.64364461e-25 -5.86338663e-27 7.20827904e-26] energy per atom = -6.422722587747021 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0