element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 14:40:16 -552.148871 16.256286 BFGS: 1 14:40:17 -581.534716 14.257931 BFGS: 2 14:40:17 -601.962364 6.632383 BFGS: 3 14:40:17 -608.776269 5.792321 BFGS: 4 14:40:18 -615.334025 4.661882 BFGS: 5 14:40:18 -620.670136 4.712433 BFGS: 6 14:40:18 -624.812020 2.853702 BFGS: 7 14:40:18 -627.762192 2.385697 BFGS: 8 14:40:20 -630.232694 2.084606 BFGS: 9 14:40:21 -632.335358 2.664604 BFGS: 10 14:40:23 -633.838422 3.373610 BFGS: 11 14:40:24 -635.722504 2.791354 BFGS: 12 14:40:24 -637.111155 1.383515 BFGS: 13 14:40:24 -637.671324 1.393554 BFGS: 14 14:40:24 -638.073514 1.501144 BFGS: 15 14:40:24 -638.409766 1.484005 BFGS: 16 14:40:24 -638.710880 1.446271 BFGS: 17 14:40:25 -638.990051 1.400505 BFGS: 18 14:40:27 -639.255367 1.351030 BFGS: 19 14:40:27 -639.512255 1.299452 BFGS: 20 14:40:28 -639.764391 1.246146 BFGS: 21 14:40:28 -640.014191 1.190897 BFGS: 22 14:40:28 -640.263158 1.133201 BFGS: 23 14:40:29 -640.512128 1.072409 BFGS: 24 14:40:29 -640.761440 1.007804 BFGS: 25 14:40:30 -641.011055 0.938655 BFGS: 26 14:40:31 -641.260625 0.864338 BFGS: 27 14:40:31 -641.509563 0.925569 BFGS: 28 14:40:32 -641.757073 1.073957 BFGS: 29 14:40:32 -642.002189 1.227386 BFGS: 30 14:40:33 -642.243803 1.384801 BFGS: 31 14:40:33 -642.480731 1.544947 BFGS: 32 14:40:34 -642.711793 1.706373 BFGS: 33 14:40:35 -642.935928 1.867378 BFGS: 34 14:40:35 -643.152316 2.025890 BFGS: 35 14:40:36 -643.460164 2.178262 BFGS: 36 14:40:36 -643.683177 2.325139 BFGS: 37 14:40:36 -643.869002 2.455321 BFGS: 38 14:40:37 -644.050716 2.568295 BFGS: 39 14:40:37 -644.229246 2.661435 BFGS: 40 14:40:37 -644.405823 2.731954 BFGS: 41 14:40:37 -644.581639 2.777513 BFGS: 42 14:40:37 -644.757555 2.796623 BFGS: 43 14:40:37 -644.933966 2.788885 BFGS: 44 14:40:38 -645.110799 2.755099 BFGS: 45 14:40:38 -645.287650 2.697214 BFGS: 46 14:40:39 -645.463986 2.618074 BFGS: 47 14:40:39 -645.639330 2.520989 BFGS: 48 14:40:40 -645.813362 2.409236 BFGS: 49 14:40:40 -645.985909 2.285693 BFGS: 50 14:40:40 -646.156850 2.152683 BFGS: 51 14:40:41 -646.325999 2.012023 BFGS: 52 14:40:41 -646.492998 1.865187 BFGS: 53 14:40:41 -646.657254 1.713445 BFGS: 54 14:40:42 -646.817926 1.558092 BFGS: 55 14:40:42 -646.973959 1.400469 BFGS: 56 14:40:42 -647.124142 1.241977 BFGS: 57 14:40:43 -647.267175 1.083993 BFGS: 58 14:40:43 -647.401716 0.927664 BFGS: 59 14:40:44 -647.526370 0.773537 BFGS: 60 14:40:44 -647.639533 0.620968 BFGS: 61 14:40:44 -647.738967 0.467189 BFGS: 62 14:40:45 -647.820738 0.306526 BFGS: 63 14:40:45 -647.875790 0.151881 BFGS: 64 14:40:46 -647.886294 0.186013 BFGS: 65 14:40:46 -647.891870 0.190330 BFGS: 66 14:40:47 -647.893761 0.149752 BFGS: 67 14:40:47 -647.893349 0.119187 BFGS: 68 14:40:48 -647.892971 0.089513 BFGS: 69 14:40:48 -647.892951 0.070894 BFGS: 70 14:40:49 -647.893503 0.081222 BFGS: 71 14:40:49 -647.894533 0.135136 BFGS: 72 14:40:50 -647.896011 0.183004 BFGS: 73 14:40:50 -647.898205 0.224528 BFGS: 74 14:40:51 -647.901434 0.247108 BFGS: 75 14:40:51 -647.905220 0.230525 BFGS: 76 14:40:52 -647.909030 0.186007 BFGS: 77 14:40:52 -647.912588 0.126817 BFGS: 78 14:40:52 -647.915000 0.064238 BFGS: 79 14:40:52 -647.915723 0.034346 BFGS: 80 14:40:53 -647.916349 0.029140 BFGS: 81 14:40:53 -647.916885 0.024356 BFGS: 82 14:40:53 -647.917058 0.020981 BFGS: 83 14:40:54 -647.917292 0.021456 BFGS: 84 14:40:54 -647.917388 0.024877 BFGS: 85 14:40:55 -647.917338 0.023713 BFGS: 86 14:40:55 -647.917178 0.019925 BFGS: 87 14:40:56 -647.916983 0.018816 BFGS: 88 14:40:56 -647.916788 0.031735 BFGS: 89 14:40:57 -647.916634 0.056607 BFGS: 90 14:40:57 -647.916656 0.081455 BFGS: 91 14:40:57 -647.917033 0.083053 BFGS: 92 14:40:57 -647.917692 0.053938 BFGS: 93 14:40:57 -647.918271 0.015472 BFGS: 94 14:40:58 -647.918568 0.001627 BFGS: 95 14:40:58 -647.918641 0.000254 BFGS: 96 14:40:58 -647.918642 0.000051 BFGS: 97 14:40:58 -647.918641 0.000007 BFGS: 98 14:40:59 -647.918641 0.000001 BFGS: 99 14:40:59 -647.918641 0.000000 BFGS: 100 14:40:59 -647.918641 0.000000 BFGS: 101 14:41:00 -647.918641 0.000000 Minimization converged after 101 steps. Maximum force component: 4.754100422626758e-09 eV/Angstrom Maximum stress component: 8.005456188422437e-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', '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 = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.32671546e-16 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.86137237e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.61829964e-01 0.00000000e+00 2.50000000e-01] [2.32671546e-16 2.61829964e-01 2.50000000e-01] [7.38170036e-01 7.38170036e-01 2.50000000e-01] [9.28496631e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.95163298e-01 5.83333333e-01] [4.04836702e-01 7.15033689e-02 5.83333333e-01] [5.95163298e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.28496631e-01 9.16666667e-01] [7.15033689e-02 4.04836702e-01 9.16666667e-01] [7.38170036e-01 1.00000000e+00 7.50000000e-01] [3.25740164e-16 7.38170036e-01 7.50000000e-01] [2.61829964e-01 2.61829964e-01 7.50000000e-01] [4.04836702e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.15033689e-02 8.33333333e-02] [9.28496631e-01 5.95163298e-01 8.33333333e-02] [7.15033689e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.04836702e-01 4.16666667e-01] [5.95163298e-01 9.28496631e-01 4.16666667e-01] [5.60403555e-01 0.00000000e+00 2.50000000e-01] [4.18808783e-16 5.60403555e-01 2.50000000e-01] [4.39596445e-01 4.39596445e-01 2.50000000e-01] [2.27070222e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.93736889e-01 5.83333333e-01] [1.06263111e-01 7.72929778e-01 5.83333333e-01] [8.93736889e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.27070222e-01 9.16666667e-01] [7.72929778e-01 1.06263111e-01 9.16666667e-01] [4.39596445e-01 1.00000000e+00 7.50000000e-01] [5.58411711e-16 4.39596445e-01 7.50000000e-01] [5.60403555e-01 5.60403555e-01 7.50000000e-01] [1.06263111e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.72929778e-01 8.33333333e-02] [2.27070222e-01 8.93736889e-01 8.33333333e-02] [7.72929778e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.06263111e-01 4.16666667e-01] [8.93736889e-01 2.27070222e-01 4.16666667e-01] [7.36494335e-01 0.00000000e+00 2.50000000e-01] [1.86137237e-16 7.36494335e-01 2.50000000e-01] [2.63505665e-01 2.63505665e-01 2.50000000e-01] [4.03161001e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.98276679e-02 5.83333333e-01] [9.30172332e-01 5.96838999e-01 5.83333333e-01] [6.98276679e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.03161001e-01 9.16666667e-01] [5.96838999e-01 9.30172332e-01 9.16666667e-01] [2.63505665e-01 1.00000000e+00 7.50000000e-01] [1.16335773e-16 2.63505665e-01 7.50000000e-01] [7.36494335e-01 7.36494335e-01 7.50000000e-01] [9.30172332e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.96838999e-01 8.33333333e-02] [4.03161001e-01 6.98276679e-02 8.33333333e-02] [5.96838999e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.30172332e-01 4.16666667e-01] [6.98276679e-02 4.03161001e-01 4.16666667e-01] [2.42892172e-01 3.25448968e-01 3.85368184e-01] [6.74551032e-01 9.17443203e-01 3.85368184e-01] [8.25567968e-02 7.57107828e-01 3.85368184e-01] [3.25448968e-01 2.42892172e-01 1.14631816e-01] [9.17443203e-01 6.74551032e-01 1.14631816e-01] [7.57107828e-01 8.25567968e-02 1.14631816e-01] [9.09558838e-01 6.58782302e-01 7.18701517e-01] [3.41217698e-01 2.50776537e-01 7.18701517e-01] [7.49223463e-01 9.04411618e-02 7.18701517e-01] [9.92115635e-01 5.76225505e-01 4.47965149e-01] [5.84109870e-01 7.88436496e-03 4.47965149e-01] [4.23774495e-01 4.15890130e-01 4.47965149e-01] [5.76225505e-01 9.92115635e-01 5.20348507e-02] [7.88436496e-03 5.84109870e-01 5.20348507e-02] [4.15890130e-01 4.23774495e-01 5.20348507e-02] [6.58782302e-01 9.09558838e-01 7.81298483e-01] [2.50776537e-01 3.41217698e-01 7.81298483e-01] [9.04411618e-02 7.49223463e-01 7.81298483e-01] [7.57107828e-01 6.74551032e-01 6.14631816e-01] [3.25448968e-01 8.25567968e-02 6.14631816e-01] [9.17443203e-01 2.42892172e-01 6.14631816e-01] [6.74551032e-01 7.57107828e-01 8.85368184e-01] [8.25567968e-02 3.25448968e-01 8.85368184e-01] [2.42892172e-01 9.17443203e-01 8.85368184e-01] [4.23774495e-01 7.88436496e-03 9.47965149e-01] [9.92115635e-01 4.15890130e-01 9.47965149e-01] [5.84109870e-01 5.76225505e-01 9.47965149e-01] [3.41217698e-01 9.04411618e-02 2.18701517e-01] [7.49223463e-01 6.58782302e-01 2.18701517e-01] [9.09558838e-01 2.50776537e-01 2.18701517e-01] [9.04411618e-02 3.41217698e-01 2.81298483e-01] [6.58782302e-01 7.49223463e-01 2.81298483e-01] [2.50776537e-01 9.09558838e-01 2.81298483e-01] [7.88436496e-03 4.23774495e-01 5.52034851e-01] [4.15890130e-01 9.92115635e-01 5.52034851e-01] [5.76225505e-01 5.84109870e-01 5.52034851e-01]] cellpar = Cell([[19.08652851616573, 1.0093470671013715e-16, -1.150014800617499e-16], [-9.543264258082866, 16.529418565055632, -1.0143934904587093e-16], [1.7834712085510514e-15, 3.1302263375913815e-15, 8.081426018513506]]) forces = [[ 2.14138541e-28 5.56348249e-28 1.26935743e-27] [ 1.07069270e-28 -1.85449416e-28 9.06683882e-28] [ 1.47220247e-28 3.70898833e-28 5.66677426e-28] [-6.42415623e-28 -1.43873750e-43 -3.62673553e-28] [-3.47975129e-28 -9.27247082e-29 -3.62673553e-28] [ 1.87371223e-28 -1.85449416e-28 -1.81336776e-27] [ 6.42415623e-28 -3.70898833e-28 -6.91346460e-28] [ 5.08579035e-28 4.63623541e-29 -3.62673553e-28] [-1.07069270e-28 -1.85449416e-28 2.42832652e-45] [-3.74742447e-28 3.70898833e-28 -1.30848632e-45] [-5.35346352e-29 4.63623541e-28 2.90138842e-27] [-8.56554164e-28 7.41797666e-28 1.81336776e-27] [ 3.20150349e-43 5.61905933e-43 1.45069421e-27] [ 1.60075174e-43 2.80952967e-43 7.25347106e-28] [ 8.56554164e-28 2.85482656e-43 7.25347106e-28] [-1.71310833e-27 -2.90012345e-43 -7.25347106e-28] [-8.56554164e-28 -2.85482656e-43 -7.25347106e-28] [-4.80225523e-43 -8.42858900e-43 -2.17604132e-27] [-9.30374462e-10 -5.05915796e-27 5.61142374e-27] [ 4.65187231e-10 -8.05727919e-10 4.94555516e-27] [ 4.65187231e-10 8.05727919e-10 -1.05504267e-26] [-9.30374462e-10 -4.82734619e-27 5.60292357e-27] [ 4.65187231e-10 -8.05727919e-10 4.95883666e-27] [ 4.65187231e-10 8.05727919e-10 -1.05419265e-26] [-9.30374462e-10 -5.05915796e-27 5.61319460e-27] [ 4.65187231e-10 -8.05727919e-10 4.94466973e-27] [ 4.65187231e-10 8.05727919e-10 -1.05504267e-26] [ 9.30374462e-10 4.87370854e-27 -5.60859035e-27] [-4.65187231e-10 8.05727919e-10 -4.94502390e-27] [-4.65187231e-10 -8.05727919e-10 1.05440516e-26] [ 9.30374462e-10 4.96643325e-27 -5.60009019e-27] [-4.65187231e-10 8.05727919e-10 -4.93758626e-27] [-4.65187231e-10 -8.05727919e-10 1.05603435e-26] [ 9.30374462e-10 4.87370854e-27 -5.61071539e-27] [-4.65187231e-10 8.05727919e-10 -4.93599248e-27] [-4.65187231e-10 -8.05727919e-10 1.05447599e-26] [-1.78693972e-09 -9.42084234e-27 1.14921407e-26] [ 8.93469858e-10 -1.54753519e-09 1.02224121e-26] [ 8.93469858e-10 1.54753519e-09 -2.00935011e-26] [-1.78693972e-09 -9.46140940e-27 1.19539828e-26] [ 8.93469858e-10 -1.54753519e-09 9.97307402e-27] [ 8.93469858e-10 1.54753519e-09 -2.20998934e-26] [-1.78693972e-09 -9.40925175e-27 1.14963907e-26] [ 8.93469858e-10 -1.54753519e-09 1.02256439e-26] [ 8.93469858e-10 1.54753519e-09 -2.00938553e-26] [ 1.78693972e-09 9.44981881e-27 -1.36681820e-26] [-8.93469858e-10 1.54753519e-09 -8.04637077e-27] [-8.93469858e-10 -1.54753519e-09 1.96730973e-26] [ 1.78693972e-09 9.46720469e-27 -1.15906009e-26] [-8.93469858e-10 1.54753519e-09 -9.04372304e-27] [-8.93469858e-10 -1.54753519e-09 2.12612108e-26] [ 1.78693972e-09 9.45561411e-27 -1.36674736e-26] [-8.93469858e-10 1.54753519e-09 -8.04566243e-27] [-8.93469858e-10 -1.54753519e-09 1.96730973e-26] [-3.63386948e-10 -1.99123164e-27 2.18667094e-27] [ 1.81693474e-10 -3.14702328e-10 1.94829628e-27] [ 1.81693474e-10 3.14702328e-10 -4.12080029e-27] [-3.63386948e-10 -1.87532576e-27 2.24404703e-27] [ 1.81693474e-10 -3.14702328e-10 1.93696273e-27] [ 1.81693474e-10 3.14702328e-10 -4.13355053e-27] [-3.63386948e-10 -1.93327870e-27 2.18950433e-27] [ 1.81693474e-10 -3.14702328e-10 1.94829628e-27] [ 1.81693474e-10 3.14702328e-10 -4.12239407e-27] [ 3.63386948e-10 1.87532576e-27 -2.21429647e-27] [-1.81693474e-10 3.14702328e-10 -1.92562919e-27] [-1.81693474e-10 -3.14702328e-10 4.17463464e-27] [ 3.63386948e-10 1.78260105e-27 -2.17595720e-27] [-1.81693474e-10 3.14702328e-10 -1.93129596e-27] [-1.81693474e-10 -3.14702328e-10 4.15409259e-27] [ 3.63386948e-10 1.87532576e-27 -2.21925489e-27] [-1.81693474e-10 3.14702328e-10 -1.92492084e-27] [-1.81693474e-10 -3.14702328e-10 4.18030142e-27] [-4.36394305e-09 -1.94962977e-09 -1.70775296e-09] [ 3.87040043e-09 -2.80447066e-09 -1.70775296e-09] [ 4.93542619e-10 4.75410042e-09 -1.70775296e-09] [ 4.93542619e-10 -4.75410042e-09 1.70775296e-09] [-4.36394305e-09 1.94962977e-09 1.70775296e-09] [ 3.87040043e-09 2.80447066e-09 1.70775296e-09] [-4.36394305e-09 -1.94962977e-09 -1.70775296e-09] [ 3.87040043e-09 -2.80447066e-09 -1.70775296e-09] [ 4.93542619e-10 4.75410042e-09 -1.70775296e-09] [ 4.93542619e-10 -4.75410042e-09 1.70775296e-09] [-4.36394305e-09 1.94962977e-09 1.70775296e-09] [ 3.87040043e-09 2.80447066e-09 1.70775296e-09] [-4.36394305e-09 -1.94962977e-09 -1.70775296e-09] [ 3.87040043e-09 -2.80447066e-09 -1.70775296e-09] [ 4.93542619e-10 4.75410042e-09 -1.70775296e-09] [ 4.93542619e-10 -4.75410042e-09 1.70775296e-09] [-4.36394305e-09 1.94962977e-09 1.70775296e-09] [ 3.87040043e-09 2.80447066e-09 1.70775296e-09] [ 4.36394305e-09 1.94962977e-09 1.70775296e-09] [-3.87040043e-09 2.80447066e-09 1.70775296e-09] [-4.93542619e-10 -4.75410042e-09 1.70775296e-09] [-4.93542619e-10 4.75410042e-09 -1.70775296e-09] [ 4.36394305e-09 -1.94962977e-09 -1.70775296e-09] [-3.87040043e-09 -2.80447066e-09 -1.70775296e-09] [ 4.36394305e-09 1.94962977e-09 1.70775296e-09] [-3.87040043e-09 2.80447066e-09 1.70775296e-09] [-4.93542619e-10 -4.75410042e-09 1.70775296e-09] [-4.93542619e-10 4.75410042e-09 -1.70775296e-09] [ 4.36394305e-09 -1.94962977e-09 -1.70775296e-09] [-3.87040043e-09 -2.80447066e-09 -1.70775296e-09] [ 4.36394305e-09 1.94962977e-09 1.70775296e-09] [-3.87040043e-09 2.80447066e-09 1.70775296e-09] [-4.93542619e-10 -4.75410042e-09 1.70775296e-09] [-4.93542619e-10 4.75410042e-09 -1.70775296e-09] [ 4.36394305e-09 -1.94962977e-09 -1.70775296e-09] [-3.87040043e-09 -2.80447066e-09 -1.70775296e-09]] stress = [-3.81523323e-11 -3.81523323e-11 -8.00545619e-11 -1.00822542e-27 2.73562799e-27 -2.53143500e-26] energy per atom = -5.90323356967139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0