element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:57:27 -407.245983 0.998231 BFGS: 1 16:57:28 -407.411131 0.810530 BFGS: 2 16:57:28 -407.616177 0.769529 BFGS: 3 16:57:29 -407.652179 0.765894 BFGS: 4 16:57:30 -407.771348 0.751435 BFGS: 5 16:57:30 -407.881288 0.736915 BFGS: 6 16:57:31 -407.984665 0.722368 BFGS: 7 16:57:32 -408.083073 0.707794 BFGS: 8 16:57:32 -408.177523 0.693175 BFGS: 9 16:57:33 -408.268675 0.678488 BFGS: 10 16:57:34 -408.356971 0.663706 BFGS: 11 16:57:34 -408.442706 0.648807 BFGS: 12 16:57:35 -408.526079 0.633768 BFGS: 13 16:57:36 -408.607227 0.618571 BFGS: 14 16:57:36 -408.686237 0.603202 BFGS: 15 16:57:37 -408.763170 0.587653 BFGS: 16 16:57:38 -408.838065 0.571918 BFGS: 17 16:57:38 -408.910948 0.555999 BFGS: 18 16:57:39 -408.981835 0.539898 BFGS: 19 16:57:40 -409.050737 0.523623 BFGS: 20 16:57:41 -409.117664 0.507183 BFGS: 21 16:57:42 -409.182619 0.490591 BFGS: 22 16:57:43 -409.245606 0.473859 BFGS: 23 16:57:43 -409.306626 0.456999 BFGS: 24 16:57:44 -409.365677 0.440026 BFGS: 25 16:57:45 -409.422756 0.422952 BFGS: 26 16:57:46 -409.477855 0.405788 BFGS: 27 16:57:47 -409.530965 0.388545 BFGS: 28 16:57:47 -409.582071 0.371234 BFGS: 29 16:57:48 -409.631158 0.353864 BFGS: 30 16:57:48 -409.678205 0.336441 BFGS: 31 16:57:49 -409.723188 0.318973 BFGS: 32 16:57:50 -409.766081 0.301465 BFGS: 33 16:57:50 -409.806854 0.283923 BFGS: 34 16:57:51 -409.845473 0.266350 BFGS: 35 16:57:51 -409.881903 0.248750 BFGS: 36 16:57:52 -409.916105 0.231127 BFGS: 37 16:57:53 -409.948038 0.213482 BFGS: 38 16:57:54 -409.977658 0.195818 BFGS: 39 16:57:54 -410.004918 0.178137 BFGS: 40 16:57:55 -410.029768 0.160440 BFGS: 41 16:57:56 -410.052156 0.142728 BFGS: 42 16:57:56 -410.072026 0.126266 BFGS: 43 16:57:57 -410.089317 0.113406 BFGS: 44 16:57:58 -410.103965 0.099483 BFGS: 45 16:57:59 -410.115902 0.084300 BFGS: 46 16:58:00 -410.125053 0.067512 BFGS: 47 16:58:01 -410.131352 0.048392 BFGS: 48 16:58:01 -410.134801 0.047182 BFGS: 49 16:58:02 -410.136026 0.048710 BFGS: 50 16:58:03 -410.139875 0.043316 BFGS: 51 16:58:03 -410.141134 0.033585 BFGS: 52 16:58:04 -410.141546 0.036089 BFGS: 53 16:58:05 -410.141732 0.038227 BFGS: 54 16:58:06 -410.142133 0.040072 BFGS: 55 16:58:06 -410.142669 0.039156 BFGS: 56 16:58:07 -410.143186 0.034543 BFGS: 57 16:58:08 -410.143452 0.029716 BFGS: 58 16:58:08 -410.143597 0.030566 BFGS: 59 16:58:09 -410.143782 0.031981 BFGS: 60 16:58:10 -410.144094 0.032119 BFGS: 61 16:58:11 -410.144478 0.029668 BFGS: 62 16:58:12 -410.144800 0.026413 BFGS: 63 16:58:13 -410.145031 0.028624 BFGS: 64 16:58:14 -410.145293 0.029992 BFGS: 65 16:58:15 -410.145722 0.029870 BFGS: 66 16:58:15 -410.146348 0.026588 BFGS: 67 16:58:16 -410.147007 0.020137 BFGS: 68 16:58:18 -410.147515 0.020611 BFGS: 69 16:58:19 -410.147939 0.019421 BFGS: 70 16:58:19 -410.148474 0.017620 BFGS: 71 16:58:20 -410.149222 0.019865 BFGS: 72 16:58:21 -410.150058 0.023171 BFGS: 73 16:58:21 -410.150694 0.022372 BFGS: 74 16:58:23 -410.151014 0.015034 BFGS: 75 16:58:23 -410.151132 0.006894 BFGS: 76 16:58:24 -410.151169 0.005035 BFGS: 77 16:58:26 -410.151181 0.003358 BFGS: 78 16:58:28 -410.151187 0.001955 BFGS: 79 16:58:29 -410.151193 0.002653 BFGS: 80 16:58:30 -410.151199 0.002722 BFGS: 81 16:58:31 -410.151204 0.002540 BFGS: 82 16:58:32 -410.151209 0.002374 BFGS: 83 16:58:33 -410.151213 0.001630 BFGS: 84 16:58:33 -410.151215 0.001185 BFGS: 85 16:58:34 -410.151216 0.000972 BFGS: 86 16:58:35 -410.151217 0.000610 BFGS: 87 16:58:36 -410.151217 0.000414 BFGS: 88 16:58:36 -410.151217 0.000418 BFGS: 89 16:58:37 -410.151217 0.000462 BFGS: 90 16:58:37 -410.151217 0.000481 BFGS: 91 16:58:38 -410.151217 0.000475 BFGS: 92 16:58:39 -410.151218 0.000453 BFGS: 93 16:58:39 -410.151218 0.000433 BFGS: 94 16:58:40 -410.151218 0.000418 BFGS: 95 16:58:41 -410.151218 0.000411 BFGS: 96 16:58:41 -410.151218 0.000414 BFGS: 97 16:58:42 -410.151218 0.000422 BFGS: 98 16:58:42 -410.151218 0.000428 BFGS: 99 16:58:43 -410.151218 0.000426 BFGS: 100 16:58:44 -410.151218 0.000394 BFGS: 101 16:58:45 -410.151218 0.000408 BFGS: 102 16:58:45 -410.151219 0.000395 BFGS: 103 16:58:46 -410.151219 0.000290 BFGS: 104 16:58:47 -410.151219 0.000163 BFGS: 105 16:58:48 -410.151219 0.000076 BFGS: 106 16:58:48 -410.151219 0.000031 BFGS: 107 16:58:49 -410.151219 0.000016 BFGS: 108 16:58:50 -410.151219 0.000010 BFGS: 109 16:58:51 -410.151219 0.000005 BFGS: 110 16:58:51 -410.151219 0.000003 BFGS: 111 16:58:52 -410.151219 0.000002 BFGS: 112 16:58:52 -410.151219 0.000001 BFGS: 113 16:58:53 -410.151219 0.000001 BFGS: 114 16:58:54 -410.151219 0.000000 BFGS: 115 16:58:55 -410.151219 0.000000 BFGS: 116 16:58:55 -410.151219 0.000000 BFGS: 117 16:58:56 -410.151219 0.000000 BFGS: 118 16:58:56 -410.151219 0.000000 BFGS: 119 16:58:57 -410.151219 0.000000 BFGS: 120 16:58:57 -410.151219 0.000000 BFGS: 121 16:58:58 -410.151219 0.000000 BFGS: 122 16:58:58 -410.151219 0.000000 Minimization converged after 122 steps. Maximum force component: 8.931253931811416e-09 eV/Angstrom Maximum stress component: 4.318329133088141e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.45128703e-01 2.50000000e-01] [0.00000000e+00 8.54871297e-01 7.50000000e-01] [5.00000000e-01 6.45128703e-01 2.50000000e-01] [5.00000000e-01 3.54871297e-01 7.50000000e-01] [4.01265563e-01 1.38122874e-16 3.25342760e-37] [5.98734437e-01 1.38122874e-16 5.00000000e-01] [9.01265563e-01 5.00000000e-01 4.57570808e-37] [9.87344366e-02 5.00000000e-01 5.00000000e-01] [5.98734437e-01 1.38122874e-16 1.76324153e-38] [4.01265563e-01 1.38122874e-16 5.00000000e-01] [9.87344366e-02 5.00000000e-01 0.00000000e+00] [9.01265563e-01 5.00000000e-01 5.00000000e-01] [1.75747022e-36 7.52132093e-01 5.58890548e-01] [2.17821062e-37 2.47867907e-01 5.88905477e-02] [0.00000000e+00 7.52132093e-01 9.41109452e-01] [0.00000000e+00 2.47867907e-01 4.41109452e-01] [5.00000000e-01 2.52132093e-01 5.58890548e-01] [5.00000000e-01 7.47867907e-01 5.88905477e-02] [5.00000000e-01 2.52132093e-01 9.41109452e-01] [5.00000000e-01 7.47867907e-01 4.41109452e-01] [0.00000000e+00 5.79243347e-01 6.28655395e-01] [0.00000000e+00 4.20756653e-01 1.28655395e-01] [0.00000000e+00 5.79243347e-01 8.71344605e-01] [1.90132301e-36 4.20756653e-01 3.71344605e-01] [5.00000000e-01 7.92433467e-02 6.28655395e-01] [5.00000000e-01 9.20756653e-01 1.28655395e-01] [5.00000000e-01 7.92433467e-02 8.71344605e-01] [5.00000000e-01 9.20756653e-01 3.71344605e-01] [1.17179977e-01 4.46847565e-02 2.50000000e-01] [8.82820023e-01 9.55315244e-01 7.50000000e-01] [8.82820023e-01 4.46847565e-02 2.50000000e-01] [1.17179977e-01 9.55315244e-01 7.50000000e-01] [6.17179977e-01 5.44684756e-01 2.50000000e-01] [3.82820023e-01 4.55315244e-01 7.50000000e-01] [3.82820023e-01 5.44684756e-01 2.50000000e-01] [6.17179977e-01 4.55315244e-01 7.50000000e-01] [4.28827421e-01 3.71750869e-01 2.50000000e-01] [5.71172579e-01 6.28249131e-01 7.50000000e-01] [5.71172579e-01 3.71750869e-01 2.50000000e-01] [4.28827421e-01 6.28249131e-01 7.50000000e-01] [9.28827421e-01 8.71750869e-01 2.50000000e-01] [7.11725788e-02 1.28249131e-01 7.50000000e-01] [7.11725788e-02 8.71750869e-01 2.50000000e-01] [9.28827421e-01 1.28249131e-01 7.50000000e-01] [6.19878147e-01 2.87308468e-01 4.40354878e-01] [3.80121853e-01 7.12691532e-01 9.40354878e-01] [3.80121853e-01 2.87308468e-01 5.96451217e-02] [6.19878147e-01 7.12691532e-01 5.59645122e-01] [1.19878147e-01 7.87308468e-01 4.40354878e-01] [8.80121853e-01 2.12691532e-01 9.40354878e-01] [8.80121853e-01 7.87308468e-01 5.96451217e-02] [1.19878147e-01 2.12691532e-01 5.59645122e-01] [3.80121853e-01 7.12691532e-01 5.59645122e-01] [6.19878147e-01 2.87308468e-01 5.96451217e-02] [6.19878147e-01 7.12691532e-01 9.40354878e-01] [3.80121853e-01 2.87308468e-01 4.40354878e-01] [8.80121853e-01 2.12691532e-01 5.59645122e-01] [1.19878147e-01 7.87308468e-01 5.96451217e-02] [1.19878147e-01 2.12691532e-01 9.40354878e-01] [8.80121853e-01 7.87308468e-01 4.40354878e-01] [6.74279250e-01 1.23309011e-01 3.71899077e-01] [3.25720750e-01 8.76690989e-01 8.71899077e-01] [3.25720750e-01 1.23309011e-01 1.28100923e-01] [6.74279250e-01 8.76690989e-01 6.28100923e-01] [1.74279250e-01 6.23309011e-01 3.71899077e-01] [8.25720750e-01 3.76690989e-01 8.71899077e-01] [8.25720750e-01 6.23309011e-01 1.28100923e-01] [1.74279250e-01 3.76690989e-01 6.28100923e-01] [3.25720750e-01 8.76690989e-01 6.28100923e-01] [6.74279250e-01 1.23309011e-01 1.28100923e-01] [6.74279250e-01 8.76690989e-01 8.71899077e-01] [3.25720750e-01 1.23309011e-01 3.71899077e-01] [8.25720750e-01 3.76690989e-01 6.28100923e-01] [1.74279250e-01 6.23309011e-01 1.28100923e-01] [1.74279250e-01 3.76690989e-01 8.71899077e-01] [8.25720750e-01 6.23309011e-01 3.71899077e-01] [8.06468117e-01 8.15987437e-02 4.41985288e-01] [1.93531883e-01 9.18401256e-01 9.41985288e-01] [1.93531883e-01 8.15987437e-02 5.80147124e-02] [8.06468117e-01 9.18401256e-01 5.58014712e-01] [3.06468117e-01 5.81598744e-01 4.41985288e-01] [6.93531883e-01 4.18401256e-01 9.41985288e-01] [6.93531883e-01 5.81598744e-01 5.80147124e-02] [3.06468117e-01 4.18401256e-01 5.58014712e-01] [1.93531883e-01 9.18401256e-01 5.58014712e-01] [8.06468117e-01 8.15987437e-02 5.80147124e-02] [8.06468117e-01 9.18401256e-01 9.41985288e-01] [1.93531883e-01 8.15987437e-02 4.41985288e-01] [6.93531883e-01 4.18401256e-01 5.58014712e-01] [3.06468117e-01 5.81598744e-01 5.80147124e-02] [3.06468117e-01 4.18401256e-01 9.41985288e-01] [6.93531883e-01 5.81598744e-01 4.41985288e-01]] cellpar = Cell([[16.34852796574843, 2.9706145805663256e-37, 0.0], [6.4802304040119825e-37, 12.601161215968101, 0.0], [0.0, 0.0, 9.789026949199393]]) forces = [[-4.03022330e-31 -3.16452590e-09 0.00000000e+00] [ 4.03022330e-31 3.16452590e-09 -3.16730066e-31] [-2.01511165e-31 -3.16452590e-09 0.00000000e+00] [ 4.03022330e-31 3.16452590e-09 -9.04943046e-32] [-4.74590228e-09 -8.62355714e-47 2.41318146e-31] [ 4.74590228e-09 8.62355714e-47 -9.65272583e-31] [-4.74590228e-09 -8.62355714e-47 2.41318146e-31] [ 4.74590228e-09 8.62355714e-47 -4.82636291e-31] [ 4.74590228e-09 8.62355714e-47 -2.41318146e-31] [-4.74590228e-09 -8.62355714e-47 0.00000000e+00] [ 4.74590228e-09 8.62355714e-47 -7.23954437e-31] [-4.74590228e-09 -8.62355714e-47 0.00000000e+00] [-1.37760510e-46 -2.67882819e-09 -8.93125393e-09] [ 1.37760510e-46 2.67882819e-09 -8.93125393e-09] [-1.37760510e-46 -2.67882819e-09 8.93125393e-09] [ 1.37760510e-46 2.67882819e-09 8.93125393e-09] [-1.37760510e-46 -2.67882819e-09 -8.93125393e-09] [ 1.37760510e-46 2.67882819e-09 -8.93125393e-09] [-1.37760510e-46 -2.67882819e-09 8.93125393e-09] [ 1.37760510e-46 2.67882819e-09 8.93125393e-09] [ 9.38488688e-47 1.82494241e-09 1.00465809e-09] [-9.38488688e-47 -1.82494241e-09 1.00465809e-09] [ 9.38488688e-47 1.82494241e-09 -1.00465809e-09] [-9.38488688e-47 -1.82494241e-09 -1.00465809e-09] [ 9.38488688e-47 1.82494241e-09 1.00465809e-09] [-9.38488688e-47 -1.82494241e-09 1.00465809e-09] [ 9.38488688e-47 1.82494241e-09 -1.00465809e-09] [-9.38488688e-47 -1.82494241e-09 -1.00465809e-09] [ 8.15622492e-09 -1.09230753e-09 -9.65272583e-31] [-8.15622492e-09 1.09230753e-09 -1.20659073e-31] [-8.15622492e-09 -1.09230753e-09 -9.65272583e-31] [ 8.15622492e-09 1.09230753e-09 1.08593166e-30] [ 8.15622492e-09 -1.09230753e-09 -4.82636291e-31] [-8.15622492e-09 1.09230753e-09 2.41318146e-31] [-8.15622492e-09 -1.09230753e-09 -4.82636291e-31] [ 8.15622492e-09 1.09230753e-09 6.03295364e-31] [-5.96380520e-09 4.91023341e-09 9.65272583e-31] [ 5.96380520e-09 -4.91023341e-09 -9.65272583e-31] [ 5.96380520e-09 4.91023341e-09 9.65272583e-31] [-5.96380520e-09 -4.91023341e-09 -9.65272583e-31] [-5.96380520e-09 4.91023341e-09 0.00000000e+00] [ 5.96380520e-09 -4.91023341e-09 0.00000000e+00] [ 5.96380520e-09 4.91023341e-09 9.65272583e-31] [-5.96380520e-09 -4.91023341e-09 -9.65272583e-31] [-3.48976748e-09 5.40145137e-10 6.05995666e-09] [ 3.48976748e-09 -5.40145137e-10 6.05995666e-09] [ 3.48976748e-09 5.40145137e-10 -6.05995666e-09] [-3.48976748e-09 -5.40145137e-10 -6.05995666e-09] [-3.48976748e-09 5.40145137e-10 6.05995666e-09] [ 3.48976748e-09 -5.40145137e-10 6.05995666e-09] [ 3.48976748e-09 5.40145137e-10 -6.05995666e-09] [-3.48976748e-09 -5.40145137e-10 -6.05995666e-09] [ 3.48976748e-09 -5.40145137e-10 -6.05995666e-09] [-3.48976748e-09 5.40145137e-10 -6.05995666e-09] [-3.48976748e-09 -5.40145137e-10 6.05995666e-09] [ 3.48976748e-09 5.40145137e-10 6.05995666e-09] [ 3.48976748e-09 -5.40145137e-10 -6.05995666e-09] [-3.48976748e-09 5.40145137e-10 -6.05995666e-09] [-3.48976748e-09 -5.40145137e-10 6.05995666e-09] [ 3.48976748e-09 5.40145137e-10 6.05995666e-09] [-8.84558459e-10 -2.95224365e-09 1.16844501e-09] [ 8.84558459e-10 2.95224365e-09 1.16844501e-09] [ 8.84558459e-10 -2.95224365e-09 -1.16844501e-09] [-8.84558459e-10 2.95224365e-09 -1.16844501e-09] [-8.84558459e-10 -2.95224365e-09 1.16844501e-09] [ 8.84558459e-10 2.95224365e-09 1.16844501e-09] [ 8.84558459e-10 -2.95224365e-09 -1.16844501e-09] [-8.84558459e-10 2.95224365e-09 -1.16844501e-09] [ 8.84558459e-10 2.95224365e-09 -1.16844501e-09] [-8.84558459e-10 -2.95224365e-09 -1.16844501e-09] [-8.84558459e-10 2.95224365e-09 1.16844501e-09] [ 8.84558459e-10 -2.95224365e-09 1.16844501e-09] [ 8.84558459e-10 2.95224365e-09 -1.16844501e-09] [-8.84558459e-10 -2.95224365e-09 -1.16844501e-09] [-8.84558459e-10 2.95224365e-09 1.16844501e-09] [ 8.84558459e-10 -2.95224365e-09 1.16844501e-09] [ 3.99571553e-09 -2.55964739e-09 -2.53955169e-09] [-3.99571553e-09 2.55964739e-09 -2.53955169e-09] [-3.99571553e-09 -2.55964739e-09 2.53955169e-09] [ 3.99571553e-09 2.55964739e-09 2.53955169e-09] [ 3.99571553e-09 -2.55964739e-09 -2.53955169e-09] [-3.99571553e-09 2.55964739e-09 -2.53955169e-09] [-3.99571553e-09 -2.55964739e-09 2.53955169e-09] [ 3.99571553e-09 2.55964739e-09 2.53955169e-09] [-3.99571553e-09 2.55964739e-09 2.53955169e-09] [ 3.99571553e-09 -2.55964739e-09 2.53955169e-09] [ 3.99571553e-09 2.55964739e-09 -2.53955169e-09] [-3.99571553e-09 -2.55964739e-09 -2.53955169e-09] [-3.99571553e-09 2.55964739e-09 2.53955169e-09] [ 3.99571553e-09 -2.55964739e-09 2.53955169e-09] [ 3.99571553e-09 2.55964739e-09 -2.53955169e-09] [-3.99571553e-09 -2.55964739e-09 -2.53955169e-09]] stress = [4.31832913e-11 3.08108787e-11 5.74876451e-12 0.00000000e+00 0.00000000e+00 2.39326742e-34] energy per atom = -4.387430708486159 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0