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 13:58:53 -857.775471 0.857960 BFGS: 1 13:58:53 -858.152525 0.581974 BFGS: 2 13:58:53 -858.338833 0.398912 BFGS: 3 13:58:54 -858.379896 0.369245 BFGS: 4 13:58:54 -858.397096 0.354195 BFGS: 5 13:58:54 -858.414736 0.341126 BFGS: 6 13:58:54 -858.460205 0.340756 BFGS: 7 13:58:54 -858.505718 0.350319 BFGS: 8 13:58:54 -858.553694 0.383611 BFGS: 9 13:58:54 -858.603264 0.393717 BFGS: 10 13:58:55 -858.653194 0.389578 BFGS: 11 13:58:55 -858.702386 0.376224 BFGS: 12 13:58:55 -858.750246 0.370515 BFGS: 13 13:58:55 -858.796455 0.374468 BFGS: 14 13:58:55 -858.840857 0.377605 BFGS: 15 13:58:55 -858.883374 0.379963 BFGS: 16 13:58:55 -858.924050 0.381680 BFGS: 17 13:58:56 -858.962910 0.382592 BFGS: 18 13:58:56 -859.000024 0.382509 BFGS: 19 13:58:56 -859.035506 0.381599 BFGS: 20 13:58:56 -859.069441 0.379824 BFGS: 21 13:58:56 -859.101923 0.377155 BFGS: 22 13:58:57 -859.133045 0.373567 BFGS: 23 13:58:57 -859.162876 0.368453 BFGS: 24 13:58:57 -859.191476 0.361956 BFGS: 25 13:58:57 -859.218982 0.354819 BFGS: 26 13:58:58 -859.245372 0.346712 BFGS: 27 13:58:58 -859.270683 0.337631 BFGS: 28 13:58:58 -859.294939 0.327625 BFGS: 29 13:58:59 -859.318147 0.316709 BFGS: 30 13:58:59 -859.340300 0.305082 BFGS: 31 13:58:59 -859.361435 0.293089 BFGS: 32 13:58:59 -859.381509 0.280410 BFGS: 33 13:58:59 -859.400507 0.267010 BFGS: 34 13:58:59 -859.418417 0.253075 BFGS: 35 13:59:00 -859.435191 0.238514 BFGS: 36 13:59:00 -859.450833 0.223464 BFGS: 37 13:59:00 -859.465301 0.207795 BFGS: 38 13:59:00 -859.478613 0.208495 BFGS: 39 13:59:00 -859.490815 0.226507 BFGS: 40 13:59:01 -859.501945 0.244854 BFGS: 41 13:59:01 -859.512080 0.263542 BFGS: 42 13:59:01 -859.521382 0.282399 BFGS: 43 13:59:01 -859.530098 0.301276 BFGS: 44 13:59:01 -859.538540 0.319878 BFGS: 45 13:59:02 -859.547065 0.338468 BFGS: 46 13:59:02 -859.556231 0.356672 BFGS: 47 13:59:02 -859.566503 0.374235 BFGS: 48 13:59:02 -859.578193 0.390925 BFGS: 49 13:59:03 -859.591387 0.406886 BFGS: 50 13:59:03 -859.606090 0.421714 BFGS: 51 13:59:03 -859.622071 0.435775 BFGS: 52 13:59:04 -859.639162 0.448692 BFGS: 53 13:59:04 -859.657063 0.460655 BFGS: 54 13:59:04 -859.675541 0.471784 BFGS: 55 13:59:04 -859.694432 0.482101 BFGS: 56 13:59:05 -859.713462 0.491812 BFGS: 57 13:59:05 -859.732553 0.500990 BFGS: 58 13:59:05 -859.751707 0.509661 BFGS: 59 13:59:05 -859.770926 0.517848 BFGS: 60 13:59:05 -859.790208 0.525566 BFGS: 61 13:59:05 -859.809545 0.532818 BFGS: 62 13:59:05 -859.828846 0.539609 BFGS: 63 13:59:05 -859.848129 0.545931 BFGS: 64 13:59:05 -859.867436 0.551772 BFGS: 65 13:59:05 -859.886811 0.557097 BFGS: 66 13:59:06 -859.906302 0.561851 BFGS: 67 13:59:06 -859.925964 0.565988 BFGS: 68 13:59:06 -859.945906 0.569375 BFGS: 69 13:59:06 -859.966233 0.571873 BFGS: 70 13:59:06 -859.987007 0.573263 BFGS: 71 13:59:06 -860.008658 0.573158 BFGS: 72 13:59:06 -860.031345 0.571375 BFGS: 73 13:59:07 -860.055506 0.567348 BFGS: 74 13:59:07 -860.081750 0.560276 BFGS: 75 13:59:07 -860.110408 0.549617 BFGS: 76 13:59:07 -860.136214 0.537777 BFGS: 77 13:59:07 -860.160600 0.523957 BFGS: 78 13:59:08 -860.184773 0.508474 BFGS: 79 13:59:08 -860.209611 0.491656 BFGS: 80 13:59:08 -860.235657 0.473812 BFGS: 81 13:59:09 -860.263259 0.455187 BFGS: 82 13:59:09 -860.292641 0.435755 BFGS: 83 13:59:09 -860.324006 0.415939 BFGS: 84 13:59:09 -860.357412 0.395912 BFGS: 85 13:59:10 -860.392815 0.375743 BFGS: 86 13:59:10 -860.430101 0.355521 BFGS: 87 13:59:10 -860.469052 0.335346 BFGS: 88 13:59:11 -860.509370 0.315433 BFGS: 89 13:59:11 -860.550662 0.295849 BFGS: 90 13:59:11 -860.591157 0.308084 BFGS: 91 13:59:12 -860.626719 0.321279 BFGS: 92 13:59:13 -860.658825 0.332153 BFGS: 93 13:59:13 -860.687867 0.340709 BFGS: 94 13:59:13 -860.714652 0.347334 BFGS: 95 13:59:14 -860.739743 0.352300 BFGS: 96 13:59:14 -860.763543 0.355855 BFGS: 97 13:59:15 -860.786354 0.358206 BFGS: 98 13:59:15 -860.808403 0.359520 BFGS: 99 13:59:15 -860.829863 0.359958 BFGS: 100 13:59:16 -860.850853 0.359434 BFGS: 101 13:59:16 -860.871598 0.357672 BFGS: 102 13:59:16 -860.892389 0.354718 BFGS: 103 13:59:16 -860.913292 0.351196 BFGS: 104 13:59:16 -860.934074 0.347465 BFGS: 105 13:59:17 -860.954542 0.343359 BFGS: 106 13:59:17 -860.974779 0.338829 BFGS: 107 13:59:17 -860.994906 0.333937 BFGS: 108 13:59:17 -861.014902 0.328743 BFGS: 109 13:59:17 -861.034756 0.323208 BFGS: 110 13:59:18 -861.054512 0.317418 BFGS: 111 13:59:18 -861.074131 0.311419 BFGS: 112 13:59:18 -861.093608 0.305243 BFGS: 113 13:59:18 -861.112961 0.299281 BFGS: 114 13:59:19 -861.131931 0.293466 BFGS: 115 13:59:19 -861.150613 0.287802 BFGS: 116 13:59:19 -861.169028 0.282410 BFGS: 117 13:59:19 -861.187090 0.277185 BFGS: 118 13:59:20 -861.204868 0.271987 BFGS: 119 13:59:20 -861.222443 0.266766 BFGS: 120 13:59:20 -861.239847 0.261507 BFGS: 121 13:59:20 -861.257092 0.256206 BFGS: 122 13:59:20 -861.274181 0.250864 BFGS: 123 13:59:20 -861.291112 0.245482 BFGS: 124 13:59:21 -861.307880 0.240064 BFGS: 125 13:59:21 -861.324479 0.234612 BFGS: 126 13:59:22 -861.340922 0.231163 BFGS: 127 13:59:22 -861.356956 0.229408 BFGS: 128 13:59:22 -861.372682 0.227501 BFGS: 129 13:59:22 -861.388164 0.225438 BFGS: 130 13:59:22 -861.403411 0.223221 BFGS: 131 13:59:23 -861.418429 0.220806 BFGS: 132 13:59:23 -861.433209 0.218202 BFGS: 133 13:59:23 -861.447748 0.215519 BFGS: 134 13:59:23 -861.462100 0.212631 BFGS: 135 13:59:24 -861.476225 0.209550 BFGS: 136 13:59:24 -861.490103 0.206284 BFGS: 137 13:59:24 -861.503717 0.202837 BFGS: 138 13:59:24 -861.517059 0.199216 BFGS: 139 13:59:25 -861.530117 0.195425 BFGS: 140 13:59:25 -861.542881 0.191469 BFGS: 141 13:59:25 -861.555343 0.187352 BFGS: 142 13:59:25 -861.567472 0.183078 BFGS: 143 13:59:25 -861.579398 0.178539 BFGS: 144 13:59:26 -861.590987 0.173847 BFGS: 145 13:59:26 -861.602280 0.168985 BFGS: 146 13:59:26 -861.613243 0.163948 BFGS: 147 13:59:26 -861.623841 0.158730 BFGS: 148 13:59:26 -861.634051 0.153325 BFGS: 149 13:59:26 -861.643855 0.147728 BFGS: 150 13:59:27 -861.653237 0.141934 BFGS: 151 13:59:27 -861.662181 0.135939 BFGS: 152 13:59:27 -861.670672 0.129737 BFGS: 153 13:59:27 -861.678711 0.123307 BFGS: 154 13:59:28 -861.686282 0.116635 BFGS: 155 13:59:28 -861.693353 0.109717 BFGS: 156 13:59:28 -861.699900 0.102535 BFGS: 157 13:59:28 -861.705900 0.095068 BFGS: 158 13:59:28 -861.711331 0.087288 BFGS: 159 13:59:28 -861.716171 0.079162 BFGS: 160 13:59:28 -861.720393 0.070646 BFGS: 161 13:59:29 -861.723966 0.061667 BFGS: 162 13:59:29 -861.726854 0.052114 BFGS: 163 13:59:29 -861.729012 0.041781 BFGS: 164 13:59:29 -861.730375 0.030188 BFGS: 165 13:59:29 -861.730843 0.021466 BFGS: 166 13:59:29 -861.731109 0.016910 BFGS: 167 13:59:30 -861.731832 0.007942 BFGS: 168 13:59:30 -861.732176 0.003468 BFGS: 169 13:59:30 -861.732274 0.002031 BFGS: 170 13:59:30 -861.732281 0.001498 BFGS: 171 13:59:30 -861.732282 0.001107 BFGS: 172 13:59:30 -861.732283 0.000515 BFGS: 173 13:59:30 -861.732283 0.000208 BFGS: 174 13:59:30 -861.732283 0.000095 BFGS: 175 13:59:30 -861.732283 0.000060 BFGS: 176 13:59:31 -861.732283 0.000029 BFGS: 177 13:59:31 -861.732283 0.000015 BFGS: 178 13:59:31 -861.732283 0.000008 BFGS: 179 13:59:31 -861.732283 0.000004 BFGS: 180 13:59:31 -861.732283 0.000001 BFGS: 181 13:59:31 -861.732283 0.000001 BFGS: 182 13:59:31 -861.732283 0.000001 BFGS: 183 13:59:31 -861.732283 0.000001 BFGS: 184 13:59:31 -861.732283 0.000000 BFGS: 185 13:59:31 -861.732283 0.000000 BFGS: 186 13:59:31 -861.732283 0.000000 BFGS: 187 13:59:32 -861.732283 0.000000 BFGS: 188 13:59:32 -861.732283 0.000000 BFGS: 189 13:59:32 -861.732283 0.000000 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