element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', '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: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 18:13:42 -857.775471 0.8580 BFGS: 1 18:13:42 -858.152525 0.5820 BFGS: 2 18:13:42 -858.338833 0.3989 BFGS: 3 18:13:42 -858.379896 0.3692 BFGS: 4 18:13:42 -858.397096 0.3542 BFGS: 5 18:13:42 -858.414736 0.3411 BFGS: 6 18:13:42 -858.460205 0.3408 BFGS: 7 18:13:42 -858.505718 0.3503 BFGS: 8 18:13:42 -858.553694 0.3836 BFGS: 9 18:13:42 -858.603264 0.3937 BFGS: 10 18:13:42 -858.653194 0.3896 BFGS: 11 18:13:42 -858.702386 0.3762 BFGS: 12 18:13:42 -858.750246 0.3705 BFGS: 13 18:13:42 -858.796455 0.3745 BFGS: 14 18:13:42 -858.840857 0.3776 BFGS: 15 18:13:42 -858.883374 0.3800 BFGS: 16 18:13:42 -858.924050 0.3817 BFGS: 17 18:13:42 -858.962910 0.3826 BFGS: 18 18:13:42 -859.000024 0.3825 BFGS: 19 18:13:42 -859.035506 0.3816 BFGS: 20 18:13:42 -859.069441 0.3798 BFGS: 21 18:13:43 -859.101923 0.3772 BFGS: 22 18:13:43 -859.133045 0.3736 BFGS: 23 18:13:43 -859.162876 0.3685 BFGS: 24 18:13:43 -859.191476 0.3620 BFGS: 25 18:13:43 -859.218982 0.3548 BFGS: 26 18:13:43 -859.245372 0.3467 BFGS: 27 18:13:43 -859.270683 0.3376 BFGS: 28 18:13:43 -859.294939 0.3276 BFGS: 29 18:13:43 -859.318147 0.3167 BFGS: 30 18:13:43 -859.340300 0.3051 BFGS: 31 18:13:43 -859.361435 0.2931 BFGS: 32 18:13:43 -859.381509 0.2804 BFGS: 33 18:13:43 -859.400507 0.2670 BFGS: 34 18:13:43 -859.418417 0.2531 BFGS: 35 18:13:43 -859.435191 0.2385 BFGS: 36 18:13:43 -859.450833 0.2235 BFGS: 37 18:13:43 -859.465301 0.2078 BFGS: 38 18:13:43 -859.478613 0.2085 BFGS: 39 18:13:43 -859.490815 0.2265 BFGS: 40 18:13:43 -859.501945 0.2449 BFGS: 41 18:13:43 -859.512080 0.2635 BFGS: 42 18:13:43 -859.521382 0.2824 BFGS: 43 18:13:43 -859.530098 0.3013 BFGS: 44 18:13:43 -859.538540 0.3199 BFGS: 45 18:13:43 -859.547065 0.3385 BFGS: 46 18:13:43 -859.556231 0.3567 BFGS: 47 18:13:43 -859.566503 0.3742 BFGS: 48 18:13:44 -859.578193 0.3909 BFGS: 49 18:13:44 -859.591387 0.4069 BFGS: 50 18:13:44 -859.606090 0.4217 BFGS: 51 18:13:44 -859.622071 0.4358 BFGS: 52 18:13:44 -859.639162 0.4487 BFGS: 53 18:13:44 -859.657063 0.4607 BFGS: 54 18:13:44 -859.675541 0.4718 BFGS: 55 18:13:44 -859.694432 0.4821 BFGS: 56 18:13:44 -859.713462 0.4918 BFGS: 57 18:13:44 -859.732553 0.5010 BFGS: 58 18:13:44 -859.751707 0.5097 BFGS: 59 18:13:44 -859.770926 0.5178 BFGS: 60 18:13:44 -859.790208 0.5256 BFGS: 61 18:13:44 -859.809545 0.5328 BFGS: 62 18:13:44 -859.828846 0.5396 BFGS: 63 18:13:44 -859.848129 0.5459 BFGS: 64 18:13:44 -859.867436 0.5518 BFGS: 65 18:13:44 -859.886811 0.5571 BFGS: 66 18:13:44 -859.906302 0.5619 BFGS: 67 18:13:44 -859.925964 0.5660 BFGS: 68 18:13:45 -859.945906 0.5694 BFGS: 69 18:13:45 -859.966233 0.5719 BFGS: 70 18:13:45 -859.987007 0.5733 BFGS: 71 18:13:45 -860.008658 0.5732 BFGS: 72 18:13:45 -860.031345 0.5714 BFGS: 73 18:13:45 -860.055506 0.5673 BFGS: 74 18:13:45 -860.081750 0.5603 BFGS: 75 18:13:45 -860.110408 0.5496 BFGS: 76 18:13:45 -860.136214 0.5378 BFGS: 77 18:13:45 -860.160600 0.5240 BFGS: 78 18:13:45 -860.184773 0.5085 BFGS: 79 18:13:45 -860.209611 0.4917 BFGS: 80 18:13:45 -860.235657 0.4738 BFGS: 81 18:13:45 -860.263259 0.4552 BFGS: 82 18:13:45 -860.292641 0.4358 BFGS: 83 18:13:45 -860.324006 0.4159 BFGS: 84 18:13:46 -860.357412 0.3959 BFGS: 85 18:13:46 -860.392815 0.3757 BFGS: 86 18:13:46 -860.430101 0.3555 BFGS: 87 18:13:46 -860.469052 0.3353 BFGS: 88 18:13:46 -860.509370 0.3154 BFGS: 89 18:13:46 -860.550662 0.2958 BFGS: 90 18:13:46 -860.591157 0.3081 BFGS: 91 18:13:46 -860.626719 0.3213 BFGS: 92 18:13:46 -860.658825 0.3322 BFGS: 93 18:13:46 -860.687867 0.3407 BFGS: 94 18:13:46 -860.714652 0.3473 BFGS: 95 18:13:46 -860.739743 0.3523 BFGS: 96 18:13:46 -860.763543 0.3559 BFGS: 97 18:13:46 -860.786354 0.3582 BFGS: 98 18:13:46 -860.808403 0.3595 BFGS: 99 18:13:46 -860.829863 0.3600 BFGS: 100 18:13:46 -860.850853 0.3594 BFGS: 101 18:13:46 -860.871598 0.3577 BFGS: 102 18:13:46 -860.892389 0.3547 BFGS: 103 18:13:46 -860.913292 0.3512 BFGS: 104 18:13:46 -860.934074 0.3475 BFGS: 105 18:13:46 -860.954542 0.3434 BFGS: 106 18:13:46 -860.974779 0.3388 BFGS: 107 18:13:46 -860.994906 0.3339 BFGS: 108 18:13:46 -861.014902 0.3287 BFGS: 109 18:13:46 -861.034756 0.3232 BFGS: 110 18:13:46 -861.054512 0.3174 BFGS: 111 18:13:46 -861.074131 0.3114 BFGS: 112 18:13:46 -861.093608 0.3052 BFGS: 113 18:13:46 -861.112961 0.2993 BFGS: 114 18:13:47 -861.131931 0.2935 BFGS: 115 18:13:47 -861.150613 0.2878 BFGS: 116 18:13:47 -861.169028 0.2824 BFGS: 117 18:13:47 -861.187090 0.2772 BFGS: 118 18:13:47 -861.204868 0.2720 BFGS: 119 18:13:47 -861.222443 0.2668 BFGS: 120 18:13:47 -861.239847 0.2615 BFGS: 121 18:13:47 -861.257092 0.2562 BFGS: 122 18:13:47 -861.274181 0.2509 BFGS: 123 18:13:47 -861.291112 0.2455 BFGS: 124 18:13:47 -861.307880 0.2401 BFGS: 125 18:13:47 -861.324479 0.2346 BFGS: 126 18:13:47 -861.340922 0.2312 BFGS: 127 18:13:47 -861.356956 0.2294 BFGS: 128 18:13:47 -861.372682 0.2275 BFGS: 129 18:13:47 -861.388164 0.2254 BFGS: 130 18:13:47 -861.403411 0.2232 BFGS: 131 18:13:47 -861.418429 0.2208 BFGS: 132 18:13:47 -861.433209 0.2182 BFGS: 133 18:13:47 -861.447748 0.2155 BFGS: 134 18:13:47 -861.462100 0.2126 BFGS: 135 18:13:47 -861.476225 0.2096 BFGS: 136 18:13:47 -861.490103 0.2063 BFGS: 137 18:13:47 -861.503717 0.2028 BFGS: 138 18:13:47 -861.517059 0.1992 BFGS: 139 18:13:47 -861.530117 0.1954 BFGS: 140 18:13:47 -861.542881 0.1915 BFGS: 141 18:13:47 -861.555343 0.1874 BFGS: 142 18:13:47 -861.567472 0.1831 BFGS: 143 18:13:47 -861.579398 0.1785 BFGS: 144 18:13:47 -861.590987 0.1738 BFGS: 145 18:13:48 -861.602280 0.1690 BFGS: 146 18:13:48 -861.613243 0.1639 BFGS: 147 18:13:48 -861.623841 0.1587 BFGS: 148 18:13:48 -861.634051 0.1533 BFGS: 149 18:13:48 -861.643855 0.1477 BFGS: 150 18:13:48 -861.653237 0.1419 BFGS: 151 18:13:48 -861.662181 0.1359 BFGS: 152 18:13:48 -861.670672 0.1297 BFGS: 153 18:13:48 -861.678711 0.1233 BFGS: 154 18:13:48 -861.686282 0.1166 BFGS: 155 18:13:48 -861.693353 0.1097 BFGS: 156 18:13:48 -861.699900 0.1025 BFGS: 157 18:13:48 -861.705900 0.0951 BFGS: 158 18:13:48 -861.711331 0.0873 BFGS: 159 18:13:48 -861.716171 0.0792 BFGS: 160 18:13:48 -861.720393 0.0706 BFGS: 161 18:13:48 -861.723966 0.0617 BFGS: 162 18:13:48 -861.726854 0.0521 BFGS: 163 18:13:48 -861.729012 0.0418 BFGS: 164 18:13:48 -861.730375 0.0302 BFGS: 165 18:13:48 -861.730843 0.0215 BFGS: 166 18:13:48 -861.731109 0.0169 BFGS: 167 18:13:48 -861.731832 0.0079 BFGS: 168 18:13:48 -861.732176 0.0035 BFGS: 169 18:13:48 -861.732274 0.0020 BFGS: 170 18:13:48 -861.732281 0.0015 BFGS: 171 18:13:48 -861.732282 0.0011 BFGS: 172 18:13:48 -861.732283 0.0005 BFGS: 173 18:13:48 -861.732283 0.0002 BFGS: 174 18:13:48 -861.732283 0.0001 BFGS: 175 18:13:48 -861.732283 0.0001 BFGS: 176 18:13:48 -861.732283 0.0000 BFGS: 177 18:13:48 -861.732283 0.0000 BFGS: 178 18:13:48 -861.732283 0.0000 BFGS: 179 18:13:49 -861.732283 0.0000 BFGS: 180 18:13:49 -861.732283 0.0000 BFGS: 181 18:13:49 -861.732283 0.0000 BFGS: 182 18:13:49 -861.732283 0.0000 BFGS: 183 18:13:49 -861.732283 0.0000 BFGS: 184 18:13:49 -861.732283 0.0000 BFGS: 185 18:13:49 -861.732283 0.0000 BFGS: 186 18:13:49 -861.732283 0.0000 BFGS: 187 18:13:49 -861.732283 0.0000 BFGS: 188 18:13:49 -861.732283 0.0000 BFGS: 189 18:13:49 -861.732283 0.0000 Minimization converged after 189 steps. Maximum force component: 5.40943751852756e-09 eV/Angstrom Maximum stress component: 5.673716130830655e-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', '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 = [[6.32581575e-01 6.32581575e-01 2.50000000e-01] [3.67418425e-01 3.67418425e-01 2.50000000e-01] [3.67418425e-01 6.32581575e-01 2.50000000e-01] [6.32581575e-01 3.67418425e-01 2.50000000e-01] [1.32581575e-01 1.32581575e-01 7.50000000e-01] [8.67418425e-01 8.67418425e-01 7.50000000e-01] [8.67418425e-01 1.32581575e-01 7.50000000e-01] [1.32581575e-01 8.67418425e-01 7.50000000e-01] [3.67418425e-01 3.67418425e-01 7.50000000e-01] [6.32581575e-01 6.32581575e-01 7.50000000e-01] [6.32581575e-01 3.67418425e-01 7.50000000e-01] [3.67418425e-01 6.32581575e-01 7.50000000e-01] [8.67418425e-01 8.67418425e-01 2.50000000e-01] [1.32581575e-01 1.32581575e-01 2.50000000e-01] [1.32581575e-01 8.67418425e-01 2.50000000e-01] [8.67418425e-01 1.32581575e-01 2.50000000e-01] [7.18890983e-01 1.00000000e+00 2.50000000e-01] [2.81109017e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 7.18890983e-01 2.50000000e-01] [1.00000000e+00 2.81109017e-01 2.50000000e-01] [2.18890983e-01 5.00000000e-01 7.50000000e-01] [7.81109017e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.18890983e-01 7.50000000e-01] [5.00000000e-01 7.81109017e-01 7.50000000e-01] [2.81109017e-01 1.00000000e+00 7.50000000e-01] [7.18890983e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.81109017e-01 7.50000000e-01] [1.00000000e+00 7.18890983e-01 7.50000000e-01] [7.81109017e-01 5.00000000e-01 2.50000000e-01] [2.18890983e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.81109017e-01 2.50000000e-01] [5.00000000e-01 2.18890983e-01 2.50000000e-01] [9.39033572e-01 2.03344592e-01 9.79453711e-17] [6.09664279e-02 7.96655408e-01 9.79453711e-17] [7.96655408e-01 9.39033572e-01 9.79453711e-17] [2.03344592e-01 6.09664279e-02 9.79453711e-17] [6.09664279e-02 2.03344592e-01 5.00000000e-01] [9.39033572e-01 7.96655408e-01 5.00000000e-01] [2.03344592e-01 9.39033572e-01 5.00000000e-01] [7.96655408e-01 6.09664279e-02 5.00000000e-01] [4.39033572e-01 7.03344592e-01 5.00000000e-01] [5.60966428e-01 2.96655408e-01 5.00000000e-01] [2.96655408e-01 4.39033572e-01 5.00000000e-01] [7.03344592e-01 5.60966428e-01 5.00000000e-01] [5.60966428e-01 7.03344592e-01 9.79453711e-17] [4.39033572e-01 2.96655408e-01 9.79453711e-17] [7.03344592e-01 4.39033572e-01 9.79453711e-17] [2.96655408e-01 5.60966428e-01 9.79453711e-17] [3.13156006e-01 8.13156006e-01 6.55332540e-01] [6.86843994e-01 1.86843994e-01 6.55332540e-01] [1.86843994e-01 3.13156006e-01 6.55332540e-01] [8.13156006e-01 6.86843994e-01 6.55332540e-01] [6.86843994e-01 8.13156006e-01 8.44667460e-01] [3.13156006e-01 1.86843994e-01 8.44667460e-01] [8.13156006e-01 3.13156006e-01 8.44667460e-01] [1.86843994e-01 6.86843994e-01 8.44667460e-01] [8.13156006e-01 3.13156006e-01 1.55332540e-01] [1.86843994e-01 6.86843994e-01 1.55332540e-01] [6.86843994e-01 8.13156006e-01 1.55332540e-01] [3.13156006e-01 1.86843994e-01 1.55332540e-01] [1.86843994e-01 3.13156006e-01 3.44667460e-01] [8.13156006e-01 6.86843994e-01 3.44667460e-01] [3.13156006e-01 8.13156006e-01 3.44667460e-01] [6.86843994e-01 1.86843994e-01 3.44667460e-01] [5.93999000e-01 2.68025808e-01 3.37390140e-01] [4.06001000e-01 7.31974192e-01 3.37390140e-01] [7.31974192e-01 5.93999000e-01 3.37390140e-01] [2.68025808e-01 4.06001000e-01 3.37390140e-01] [4.06001000e-01 2.68025808e-01 1.62609860e-01] [5.93999000e-01 7.31974192e-01 1.62609860e-01] [2.68025808e-01 5.93999000e-01 1.62609860e-01] [7.31974192e-01 4.06001000e-01 1.62609860e-01] [9.39990003e-02 7.68025808e-01 8.37390140e-01] [9.06001000e-01 2.31974192e-01 8.37390140e-01] [2.31974192e-01 9.39990003e-02 8.37390140e-01] [7.68025808e-01 9.06001000e-01 8.37390140e-01] [9.06001000e-01 7.68025808e-01 6.62609860e-01] [9.39990003e-02 2.31974192e-01 6.62609860e-01] [7.68025808e-01 9.39990003e-02 6.62609860e-01] [2.31974192e-01 9.06001000e-01 6.62609860e-01] [4.06001000e-01 7.31974192e-01 6.62609860e-01] [5.93999000e-01 2.68025808e-01 6.62609860e-01] [2.68025808e-01 4.06001000e-01 6.62609860e-01] [7.31974192e-01 5.93999000e-01 6.62609860e-01] [5.93999000e-01 7.31974192e-01 8.37390140e-01] [4.06001000e-01 2.68025808e-01 8.37390140e-01] [7.31974192e-01 4.06001000e-01 8.37390140e-01] [2.68025808e-01 5.93999000e-01 8.37390140e-01] [9.06001000e-01 2.31974192e-01 1.62609860e-01] [9.39990003e-02 7.68025808e-01 1.62609860e-01] [7.68025808e-01 9.06001000e-01 1.62609860e-01] [2.31974192e-01 9.39990003e-02 1.62609860e-01] [9.39990003e-02 2.31974192e-01 3.37390140e-01] [9.06001000e-01 7.68025808e-01 3.37390140e-01] [2.31974192e-01 9.06001000e-01 3.37390140e-01] [7.68025808e-01 9.39990003e-02 3.37390140e-01]] cellpar = Cell([[13.043534719302043, -4.7604472043534434e-36, -4.578111633411701e-31], [-2.7285045475931312e-36, 13.043534719302126, 5.4540979435327543e-17], [3.147176780645607e-32, 3.557227061252237e-17, 9.245867867361476]]) forces = [[-5.25569957e-09 -5.25569957e-09 -2.19783051e-26] [ 5.25569957e-09 5.25569957e-09 2.19783051e-26] [ 5.25569957e-09 -5.25569957e-09 -2.19728349e-26] [-5.25569957e-09 5.25569957e-09 2.19744304e-26] [-5.25569957e-09 -5.25569957e-09 -2.19755700e-26] [ 5.25569957e-09 5.25569957e-09 2.19746583e-26] [ 5.25569957e-09 -5.25569957e-09 -2.19728349e-26] [-5.25569957e-09 5.25569957e-09 2.19771655e-26] [ 5.25569957e-09 5.25569957e-09 2.19783051e-26] [-5.25569957e-09 -5.25569957e-09 -2.19783051e-26] [-5.25569957e-09 5.25569957e-09 2.19719232e-26] [ 5.25569957e-09 -5.25569957e-09 -2.19801286e-26] [ 5.25569957e-09 5.25569957e-09 2.19773934e-26] [-5.25569957e-09 -5.25569957e-09 -2.19795587e-26] [-5.25569957e-09 5.25569957e-09 2.19713818e-26] [ 5.25569957e-09 -5.25569957e-09 -2.19783051e-26] [-1.76117082e-09 2.97431860e-30 3.53288773e-30] [ 1.76117082e-09 3.21547956e-31 4.55856481e-31] [-1.28619183e-30 -1.76117082e-09 -7.36608346e-27] [ 6.43095913e-31 1.76117082e-09 7.36266454e-27] [-1.76117082e-09 5.14476730e-30 2.73513889e-30] [ 1.76117082e-09 -6.42767539e-46 -6.18148132e-41] [-2.89393161e-30 -1.76117082e-09 -7.36426004e-27] [-3.21547956e-30 1.76117082e-09 7.36106904e-27] [ 1.76117082e-09 -3.21547956e-31 -3.64685185e-30] [-1.76117082e-09 2.89393161e-30 -3.93176215e-30] [ 1.28619183e-30 1.76117082e-09 7.36448796e-27] [ 1.28619183e-30 -1.76117082e-09 -7.36334832e-27] [ 1.76117082e-09 -6.49782932e-46 -1.82342592e-30] [-1.76117082e-09 2.57238365e-30 -3.64685185e-30] [ 3.21547956e-31 1.76117082e-09 7.36699517e-27] [ 7.23482902e-31 -1.76117082e-09 -7.36289247e-27] [-3.94410104e-09 5.40943752e-09 2.26211538e-26] [ 3.94410104e-09 -5.40943752e-09 -2.26193303e-26] [-5.40943752e-09 -3.94410104e-09 -1.64920889e-26] [ 5.40943752e-09 3.94410104e-09 1.64920889e-26] [ 3.94410104e-09 5.40943752e-09 2.26193303e-26] [-3.94410104e-09 -5.40943752e-09 -2.26211538e-26] [ 5.40943752e-09 -3.94410104e-09 -1.64920889e-26] [-5.40943752e-09 3.94410104e-09 1.64920889e-26] [-3.94410104e-09 5.40943752e-09 2.26193303e-26] [ 3.94410104e-09 -5.40943752e-09 -2.26193303e-26] [-5.40943752e-09 -3.94410104e-09 -1.64911772e-26] [ 5.40943752e-09 3.94410104e-09 1.64902655e-26] [ 3.94410104e-09 5.40943752e-09 2.26193303e-26] [-3.94410104e-09 -5.40943752e-09 -2.26193303e-26] [ 5.40943752e-09 -3.94410104e-09 -1.64902655e-26] [-5.40943752e-09 3.94410104e-09 1.64920889e-26] [ 2.45410226e-09 2.45410226e-09 -5.24290243e-09] [-2.45410226e-09 -2.45410226e-09 -5.24290243e-09] [-2.45410226e-09 2.45410226e-09 -5.24290243e-09] [ 2.45410226e-09 -2.45410226e-09 -5.24290243e-09] [-2.45410226e-09 2.45410226e-09 5.24290243e-09] [ 2.45410226e-09 -2.45410226e-09 5.24290243e-09] [ 2.45410226e-09 2.45410226e-09 5.24290243e-09] [-2.45410226e-09 -2.45410226e-09 5.24290243e-09] [ 2.45410226e-09 2.45410226e-09 -5.24290243e-09] [-2.45410226e-09 -2.45410226e-09 -5.24290243e-09] [-2.45410226e-09 2.45410226e-09 -5.24290243e-09] [ 2.45410226e-09 -2.45410226e-09 -5.24290243e-09] [-2.45410226e-09 2.45410226e-09 5.24290243e-09] [ 2.45410226e-09 -2.45410226e-09 5.24290243e-09] [ 2.45410226e-09 2.45410226e-09 5.24290243e-09] [-2.45410226e-09 -2.45410226e-09 5.24290243e-09] [ 5.28134051e-10 2.95189086e-10 -8.67755832e-10] [-5.28134051e-10 -2.95189086e-10 -8.67755832e-10] [-2.95189086e-10 5.28134051e-10 -8.67755832e-10] [ 2.95189086e-10 -5.28134051e-10 -8.67755832e-10] [-5.28134051e-10 2.95189086e-10 8.67755832e-10] [ 5.28134051e-10 -2.95189086e-10 8.67755832e-10] [ 2.95189086e-10 5.28134051e-10 8.67755832e-10] [-2.95189086e-10 -5.28134051e-10 8.67755832e-10] [ 5.28134051e-10 2.95189086e-10 -8.67755832e-10] [-5.28134051e-10 -2.95189086e-10 -8.67755832e-10] [-2.95189086e-10 5.28134051e-10 -8.67755832e-10] [ 2.95189086e-10 -5.28134051e-10 -8.67755832e-10] [-5.28134051e-10 2.95189086e-10 8.67755832e-10] [ 5.28134051e-10 -2.95189086e-10 8.67755832e-10] [ 2.95189086e-10 5.28134051e-10 8.67755832e-10] [-2.95189086e-10 -5.28134051e-10 8.67755832e-10] [-5.28134051e-10 -2.95189086e-10 8.67755832e-10] [ 5.28134051e-10 2.95189086e-10 8.67755832e-10] [ 2.95189086e-10 -5.28134051e-10 8.67755832e-10] [-2.95189086e-10 5.28134051e-10 8.67755832e-10] [ 5.28134051e-10 -2.95189086e-10 -8.67755832e-10] [-5.28134051e-10 2.95189086e-10 -8.67755832e-10] [-2.95189086e-10 -5.28134051e-10 -8.67755832e-10] [ 2.95189086e-10 5.28134051e-10 -8.67755832e-10] [-5.28134051e-10 -2.95189086e-10 8.67755832e-10] [ 5.28134051e-10 2.95189086e-10 8.67755832e-10] [ 2.95189086e-10 -5.28134051e-10 8.67755832e-10] [-2.95189086e-10 5.28134051e-10 8.67755832e-10] [ 5.28134051e-10 -2.95189086e-10 -8.67755832e-10] [-5.28134051e-10 2.95189086e-10 -8.67755832e-10] [-2.95189086e-10 -5.28134051e-10 -8.67755832e-10] [ 2.95189086e-10 5.28134051e-10 -8.67755832e-10]] stress = [-5.67371613e-11 -5.67371613e-11 -1.00424288e-11 1.60319569e-26 -3.27060018e-33 1.65492990e-49] energy per atom = -8.97637794992889 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0