element(s): ['Cl', 'H', 'Si'] AFLOW prototype label: A4B8C5_tI34_82_g_2g_ag Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.3643', '0.76996679', '0.20860867', '0.68851835', '0.27172487', '0.46996441', '0.83295774', '0.37710808', '0.48886159', '0.67070371', '0.11232792', '0.43060875', '0.68997196', '0.302779'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'Si', 'Si'] representative atom coordinates = [[0.70860867 0.18851835 0.77172487] [0.46996441 0.83295774 0.37710808] [0.48886159 0.67070371 0.11232792] [0. 0. 0. ] [0.43060875 0.68997196 0.302779 ]] spacegroup = 82 cell = [[9.3643, 0, 0], [0, 9.3643, 0], [0, 0, 7.2102]] ========================================= Step Time Energy fmax BFGS: 0 15:42:53 9.897833 20.044125 BFGS: 1 15:42:53 -7.506912 11.022854 BFGS: 2 15:42:53 -17.870445 5.111718 BFGS: 3 15:42:53 -21.771985 2.934228 BFGS: 4 15:42:53 -23.965009 2.108271 BFGS: 5 15:42:53 -25.404349 1.696048 BFGS: 6 15:42:53 -26.440945 1.359804 BFGS: 7 15:42:53 -27.236298 1.301573 BFGS: 8 15:42:53 -27.871275 1.412230 BFGS: 9 15:42:54 -28.388301 1.416583 BFGS: 10 15:42:54 -28.811070 1.338666 BFGS: 11 15:42:54 -29.154562 1.197082 BFGS: 12 15:42:54 -29.430420 1.005625 BFGS: 13 15:42:54 -29.650027 0.774169 BFGS: 14 15:42:54 -29.826315 0.634497 BFGS: 15 15:42:54 -29.974427 0.560319 BFGS: 16 15:42:54 -30.110201 0.437047 BFGS: 17 15:42:54 -30.245971 0.505472 BFGS: 18 15:42:54 -30.388858 0.883777 BFGS: 19 15:42:54 -30.549970 1.226127 BFGS: 20 15:42:54 -30.746160 1.443165 BFGS: 21 15:42:54 -30.972921 1.505446 BFGS: 22 15:42:54 -31.206747 1.444323 BFGS: 23 15:42:54 -31.449333 1.298018 BFGS: 24 15:42:54 -31.755218 0.966779 BFGS: 25 15:42:54 -32.045315 0.867609 BFGS: 26 15:42:54 -32.520465 1.050870 BFGS: 27 15:42:54 -33.368654 1.678019 BFGS: 28 15:42:54 -34.870315 2.554377 BFGS: 29 15:42:54 -37.144094 3.351737 BFGS: 30 15:42:54 -39.937928 3.826893 BFGS: 31 15:42:54 -43.101664 4.252525 BFGS: 32 15:42:54 -46.748637 4.470337 BFGS: 33 15:42:54 -49.108265 5.178213 BFGS: 34 15:42:54 -51.384195 3.257645 BFGS: 35 15:42:54 -52.662465 2.103303 BFGS: 36 15:42:54 -53.193641 2.187982 BFGS: 37 15:42:54 -53.761876 1.977159 BFGS: 38 15:42:54 -54.731346 1.677836 BFGS: 39 15:42:54 -55.483437 1.579457 BFGS: 40 15:42:54 -56.161173 1.531792 BFGS: 41 15:42:55 -56.774066 1.435969 BFGS: 42 15:42:55 -57.313893 1.360671 BFGS: 43 15:42:55 -57.763163 1.243464 BFGS: 44 15:42:55 -58.143809 1.132999 BFGS: 45 15:42:55 -58.484496 0.973334 BFGS: 46 15:42:55 -58.763744 0.762622 BFGS: 47 15:42:55 -58.975268 0.559614 BFGS: 48 15:42:55 -59.110591 0.491869 BFGS: 49 15:42:55 -59.202405 0.497824 BFGS: 50 15:42:55 -59.281672 0.485626 BFGS: 51 15:42:55 -59.366336 0.461521 BFGS: 52 15:42:55 -59.456709 0.427324 BFGS: 53 15:42:55 -59.548721 0.378152 BFGS: 54 15:42:55 -59.635125 0.320561 BFGS: 55 15:42:55 -59.711396 0.263780 BFGS: 56 15:42:55 -59.774414 0.221233 BFGS: 57 15:42:55 -59.825861 0.259922 BFGS: 58 15:42:55 -59.867244 0.330540 BFGS: 59 15:42:55 -59.904275 0.384854 BFGS: 60 15:42:55 -59.937995 0.413389 BFGS: 61 15:42:55 -59.977229 0.415075 BFGS: 62 15:42:55 -60.013049 0.403709 BFGS: 63 15:42:55 -60.063231 0.332730 BFGS: 64 15:42:55 -60.113790 0.249831 BFGS: 65 15:42:55 -60.162035 0.185163 BFGS: 66 15:42:55 -60.181567 0.162299 BFGS: 67 15:42:55 -60.201460 0.248393 BFGS: 68 15:42:55 -60.219826 0.133933 BFGS: 69 15:42:55 -60.238854 0.129581 BFGS: 70 15:42:55 -60.251464 0.119289 BFGS: 71 15:42:55 -60.269036 0.142476 BFGS: 72 15:42:55 -60.289932 0.200980 BFGS: 73 15:42:55 -60.309764 0.198350 BFGS: 74 15:42:55 -60.322286 0.125867 BFGS: 75 15:42:55 -60.329090 0.100502 BFGS: 76 15:42:55 -60.334156 0.082522 BFGS: 77 15:42:55 -60.342992 0.094612 BFGS: 78 15:42:55 -60.357476 0.172818 BFGS: 79 15:42:55 -60.377879 0.171417 BFGS: 80 15:42:55 -60.398066 0.365405 BFGS: 81 15:42:55 -60.415688 0.168797 BFGS: 82 15:42:56 -60.432005 0.072630 BFGS: 83 15:42:56 -60.437038 0.058798 BFGS: 84 15:42:56 -60.438649 0.045522 BFGS: 85 15:42:56 -60.441200 0.060900 BFGS: 86 15:42:56 -60.447128 0.092466 BFGS: 87 15:42:56 -60.453873 0.110477 BFGS: 88 15:42:56 -60.462314 0.134308 BFGS: 89 15:42:56 -60.471121 0.153294 BFGS: 90 15:42:56 -60.480637 0.168463 BFGS: 91 15:42:56 -60.490930 0.181829 BFGS: 92 15:42:56 -60.502117 0.195829 BFGS: 93 15:42:56 -60.514472 0.206986 BFGS: 94 15:42:56 -60.528777 0.216728 BFGS: 95 15:42:56 -60.546779 0.208777 BFGS: 96 15:42:56 -60.570781 0.189685 BFGS: 97 15:42:56 -60.586239 0.158531 BFGS: 98 15:42:56 -60.589000 0.179807 BFGS: 99 15:42:56 -60.595561 0.060401 BFGS: 100 15:42:56 -60.596779 0.063684 BFGS: 101 15:42:56 -60.598893 0.077373 BFGS: 102 15:42:56 -60.603859 0.121176 BFGS: 103 15:42:56 -60.613023 0.165675 BFGS: 104 15:42:56 -60.626277 0.187706 BFGS: 105 15:42:56 -60.642010 0.169112 BFGS: 106 15:42:56 -60.657272 0.107715 BFGS: 107 15:42:56 -60.665472 0.062848 BFGS: 108 15:42:56 -60.667379 0.094716 BFGS: 109 15:42:56 -60.668742 0.051967 BFGS: 110 15:42:56 -60.670665 0.081109 BFGS: 111 15:42:56 -60.673507 0.067786 BFGS: 112 15:42:57 -60.676041 0.043026 BFGS: 113 15:42:57 -60.677008 0.046375 BFGS: 114 15:42:57 -60.679828 0.096196 BFGS: 115 15:42:57 -60.682468 0.121037 BFGS: 116 15:42:57 -60.690228 0.176353 BFGS: 117 15:42:57 -60.700476 0.185171 BFGS: 118 15:42:57 -60.712266 0.138207 BFGS: 119 15:42:57 -60.717954 0.033327 BFGS: 120 15:42:57 -60.717830 0.109060 BFGS: 121 15:42:57 -60.719308 0.028580 BFGS: 122 15:42:57 -60.719557 0.027957 BFGS: 123 15:42:57 -60.719935 0.027379 BFGS: 124 15:42:57 -60.720132 0.026871 BFGS: 125 15:42:57 -60.721069 0.032055 BFGS: 126 15:42:57 -60.722915 0.047028 BFGS: 127 15:42:57 -60.725242 0.059691 BFGS: 128 15:42:57 -60.728001 0.068771 BFGS: 129 15:42:57 -60.731094 0.074833 BFGS: 130 15:42:57 -60.734425 0.077892 BFGS: 131 15:42:57 -60.737915 0.078049 BFGS: 132 15:42:57 -60.741471 0.074582 BFGS: 133 15:42:57 -60.744975 0.066360 BFGS: 134 15:42:57 -60.748184 0.049939 BFGS: 135 15:42:57 -60.750358 0.027180 BFGS: 136 15:42:58 -60.750622 0.023181 BFGS: 137 15:42:58 -60.750943 0.023659 BFGS: 138 15:42:58 -60.751196 0.023630 BFGS: 139 15:42:58 -60.751922 0.023050 BFGS: 140 15:42:58 -60.753875 0.036036 BFGS: 141 15:42:58 -60.757735 0.051857 BFGS: 142 15:42:58 -60.760561 0.050126 BFGS: 143 15:42:58 -60.763041 0.044066 BFGS: 144 15:42:58 -60.765242 0.037464 BFGS: 145 15:42:58 -60.767137 0.031239 BFGS: 146 15:42:59 -60.768737 0.025439 BFGS: 147 15:42:59 -60.770038 0.019945 BFGS: 148 15:42:59 -60.771029 0.014611 BFGS: 149 15:42:59 -60.771699 0.009758 BFGS: 150 15:42:59 -60.772029 0.010144 BFGS: 151 15:42:59 -60.772062 0.010436 BFGS: 152 15:42:59 -60.772068 0.010544 BFGS: 153 15:42:59 -60.772095 0.010999 BFGS: 154 15:42:59 -60.772129 0.011255 BFGS: 155 15:42:59 -60.772220 0.011405 BFGS: 156 15:42:59 -60.772391 0.013646 BFGS: 157 15:42:59 -60.772675 0.015049 BFGS: 158 15:42:59 -60.772941 0.013293 BFGS: 159 15:42:59 -60.773078 0.008187 BFGS: 160 15:42:59 -60.773110 0.003084 BFGS: 161 15:42:59 -60.773117 0.002900 BFGS: 162 15:42:59 -60.773119 0.002921 BFGS: 163 15:43:00 -60.773125 0.002938 BFGS: 164 15:43:00 -60.773134 0.003080 BFGS: 165 15:43:00 -60.773151 0.005191 BFGS: 166 15:43:00 -60.773182 0.007653 BFGS: 167 15:43:00 -60.773221 0.008407 BFGS: 168 15:43:00 -60.773245 0.005178 BFGS: 169 15:43:00 -60.773247 0.001374 BFGS: 170 15:43:00 -60.773247 0.000119 BFGS: 171 15:43:00 -60.773248 0.000015 BFGS: 172 15:43:00 -60.773248 0.000004 BFGS: 173 15:43:00 -60.773248 0.000001 BFGS: 174 15:43:00 -60.773248 0.000000 BFGS: 175 15:43:00 -60.773248 0.000000 BFGS: 176 15:43:00 -60.773248 0.000000 BFGS: 177 15:43:00 -60.773248 0.000000 Minimization converged after 177 steps. Maximum force component: 2.440059451528748e-09 eV/Angstrom Maximum stress component: 6.594534967915256e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.58967982 0.23858119 0.8978874 ] [0.41032018 0.76141881 0.8978874 ] [0.23858119 0.41032018 0.1021126 ] [0.76141881 0.58967982 0.1021126 ] [0.08967982 0.73858119 0.3978874 ] [0.91032018 0.26141881 0.3978874 ] [0.73858119 0.91032018 0.6021126 ] [0.26141881 0.08967982 0.6021126 ] [0.44953053 0.8479506 0.51442181] [0.55046947 0.1520494 0.51442181] [0.8479506 0.55046947 0.48557819] [0.1520494 0.44953053 0.48557819] [0.94953053 0.3479506 0.01442181] [0.05046947 0.6520494 0.01442181] [0.3479506 0.05046947 0.98557819] [0.6520494 0.94953053 0.98557819] [0.66195695 0.65631922 0.00484674] [0.33804305 0.34368078 0.00484674] [0.65631922 0.33804305 0.99515326] [0.34368078 0.66195695 0.99515326] [0.16195695 0.15631922 0.50484674] [0.83804305 0.84368078 0.50484674] [0.15631922 0.83804305 0.49515326] [0.84368078 0.16195695 0.49515326] [1. 1. 0. ] [0.5 0.5 0.5 ] [0.46732902 0.71770206 0.34789877] [0.53267098 0.28229794 0.34789877] [0.71770206 0.53267098 0.65210123] [0.28229794 0.46732902 0.65210123] [0.96732902 0.21770206 0.84789877] [0.03267098 0.78229794 0.84789877] [0.21770206 0.03267098 0.15210123] [0.78229794 0.96732902 0.15210123]] cellpar = Cell([[9.16322741776946, 5.3922603014895185e-17, 9.421584576799724e-33], [-5.392260301489523e-17, 9.163227417769466, -1.1392776597682074e-16], [3.901507041165076e-33, -1.8230306644918543e-15, 7.60581780519338]]) forces = [[-1.04603347e-09 -1.25186663e-09 -1.17748587e-09] [ 1.04603347e-09 1.25186663e-09 -1.17748587e-09] [-1.25186663e-09 1.04603347e-09 1.17748587e-09] [ 1.25186663e-09 -1.04603347e-09 1.17748587e-09] [-1.04603347e-09 -1.25186663e-09 -1.17748587e-09] [ 1.04603347e-09 1.25186663e-09 -1.17748587e-09] [-1.25186663e-09 1.04603347e-09 1.17748587e-09] [ 1.25186663e-09 -1.04603347e-09 1.17748587e-09] [-3.68396747e-10 5.72097645e-10 -8.47920928e-10] [ 3.68396747e-10 -5.72097645e-10 -8.47920928e-10] [ 5.72097645e-10 3.68396747e-10 8.47920928e-10] [-5.72097645e-10 -3.68396747e-10 8.47920928e-10] [-3.68396747e-10 5.72097645e-10 -8.47920928e-10] [ 3.68396747e-10 -5.72097645e-10 -8.47920928e-10] [ 5.72097645e-10 3.68396747e-10 8.47920928e-10] [-5.72097645e-10 -3.68396747e-10 8.47920928e-10] [-1.54331646e-09 9.66609351e-10 -9.00543695e-10] [ 1.54331646e-09 -9.66609351e-10 -9.00543695e-10] [ 9.66609351e-10 1.54331646e-09 9.00543695e-10] [-9.66609351e-10 -1.54331646e-09 9.00543695e-10] [-1.54331646e-09 9.66609351e-10 -9.00543695e-10] [ 1.54331646e-09 -9.66609351e-10 -9.00543695e-10] [ 9.66609351e-10 1.54331646e-09 9.00543695e-10] [-9.66609351e-10 -1.54331646e-09 9.00543695e-10] [-9.03563984e-31 -5.31717918e-48 -9.29039967e-64] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.94288407e-10 -2.30741107e-09 2.44005945e-09] [-3.94288407e-10 2.30741107e-09 2.44005945e-09] [-2.30741107e-09 -3.94288407e-10 -2.44005945e-09] [ 2.30741107e-09 3.94288407e-10 -2.44005945e-09] [ 3.94288407e-10 -2.30741107e-09 2.44005945e-09] [-3.94288407e-10 2.30741107e-09 2.44005945e-09] [-2.30741107e-09 -3.94288407e-10 -2.44005945e-09] [ 2.30741107e-09 3.94288407e-10 -2.44005945e-09]] stress = [ 1.92568382e-11 1.92568382e-11 6.59453497e-11 8.41738906e-27 -2.82973691e-33 1.87669992e-44] energy per atom = -1.7666440291509249 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0