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 13:54:38 9.897833 20.0441 BFGS: 1 13:54:38 -7.506912 11.0229 BFGS: 2 13:54:38 -17.870445 5.1117 BFGS: 3 13:54:38 -21.771985 2.9342 BFGS: 4 13:54:38 -23.965009 2.1083 BFGS: 5 13:54:38 -25.404349 1.6960 BFGS: 6 13:54:38 -26.440945 1.3598 BFGS: 7 13:54:38 -27.236298 1.3016 BFGS: 8 13:54:38 -27.871275 1.4122 BFGS: 9 13:54:38 -28.388301 1.4166 BFGS: 10 13:54:38 -28.811070 1.3387 BFGS: 11 13:54:39 -29.154562 1.1971 BFGS: 12 13:54:39 -29.430420 1.0056 BFGS: 13 13:54:39 -29.650027 0.7742 BFGS: 14 13:54:39 -29.826315 0.6345 BFGS: 15 13:54:39 -29.974427 0.5603 BFGS: 16 13:54:39 -30.110201 0.4370 BFGS: 17 13:54:39 -30.245971 0.5055 BFGS: 18 13:54:39 -30.388858 0.8838 BFGS: 19 13:54:39 -30.549970 1.2261 BFGS: 20 13:54:40 -30.746160 1.4432 BFGS: 21 13:54:40 -30.972921 1.5054 BFGS: 22 13:54:40 -31.206747 1.4443 BFGS: 23 13:54:41 -31.449333 1.2980 BFGS: 24 13:54:41 -31.755218 0.9668 BFGS: 25 13:54:41 -32.045315 0.8676 BFGS: 26 13:54:41 -32.520465 1.0509 BFGS: 27 13:54:41 -33.368654 1.6780 BFGS: 28 13:54:41 -34.870315 2.5544 BFGS: 29 13:54:42 -37.144094 3.3517 BFGS: 30 13:54:42 -39.937928 3.8269 BFGS: 31 13:54:42 -43.101664 4.2525 BFGS: 32 13:54:42 -46.748637 4.4703 BFGS: 33 13:54:42 -49.108265 5.1782 BFGS: 34 13:54:42 -51.384195 3.2576 BFGS: 35 13:54:43 -52.662465 2.1033 BFGS: 36 13:54:43 -53.193641 2.1880 BFGS: 37 13:54:44 -53.761876 1.9772 BFGS: 38 13:54:44 -54.731346 1.6778 BFGS: 39 13:54:44 -55.483437 1.5795 BFGS: 40 13:54:45 -56.161173 1.5318 BFGS: 41 13:54:45 -56.774066 1.4360 BFGS: 42 13:54:45 -57.313893 1.3607 BFGS: 43 13:54:46 -57.763163 1.2435 BFGS: 44 13:54:46 -58.143809 1.1330 BFGS: 45 13:54:46 -58.484496 0.9733 BFGS: 46 13:54:46 -58.763744 0.7626 BFGS: 47 13:54:47 -58.975268 0.5596 BFGS: 48 13:54:47 -59.110591 0.4919 BFGS: 49 13:54:47 -59.202405 0.4978 BFGS: 50 13:54:47 -59.281672 0.4856 BFGS: 51 13:54:48 -59.366336 0.4615 BFGS: 52 13:54:48 -59.456709 0.4273 BFGS: 53 13:54:48 -59.548721 0.3782 BFGS: 54 13:54:48 -59.635125 0.3206 BFGS: 55 13:54:48 -59.711396 0.2638 BFGS: 56 13:54:49 -59.774414 0.2212 BFGS: 57 13:54:49 -59.825861 0.2599 BFGS: 58 13:54:49 -59.867244 0.3305 BFGS: 59 13:54:50 -59.904275 0.3849 BFGS: 60 13:54:50 -59.937995 0.4134 BFGS: 61 13:54:51 -59.977229 0.4151 BFGS: 62 13:54:51 -60.013049 0.4037 BFGS: 63 13:54:51 -60.063231 0.3327 BFGS: 64 13:54:52 -60.113790 0.2498 BFGS: 65 13:54:52 -60.162035 0.1852 BFGS: 66 13:54:52 -60.181567 0.1623 BFGS: 67 13:54:52 -60.201460 0.2484 BFGS: 68 13:54:53 -60.219826 0.1339 BFGS: 69 13:54:53 -60.238854 0.1296 BFGS: 70 13:54:53 -60.251464 0.1193 BFGS: 71 13:54:53 -60.269036 0.1425 BFGS: 72 13:54:53 -60.289932 0.2010 BFGS: 73 13:54:54 -60.309764 0.1984 BFGS: 74 13:54:54 -60.322286 0.1259 BFGS: 75 13:54:54 -60.329090 0.1005 BFGS: 76 13:54:55 -60.334156 0.0825 BFGS: 77 13:54:55 -60.342992 0.0946 BFGS: 78 13:54:55 -60.357476 0.1728 BFGS: 79 13:54:55 -60.377879 0.1714 BFGS: 80 13:54:55 -60.398066 0.3654 BFGS: 81 13:54:55 -60.415688 0.1688 BFGS: 82 13:54:56 -60.432005 0.0726 BFGS: 83 13:54:56 -60.437038 0.0588 BFGS: 84 13:54:56 -60.438649 0.0455 BFGS: 85 13:54:56 -60.441200 0.0609 BFGS: 86 13:54:56 -60.447128 0.0925 BFGS: 87 13:54:57 -60.453873 0.1105 BFGS: 88 13:54:57 -60.462314 0.1343 BFGS: 89 13:54:57 -60.471121 0.1533 BFGS: 90 13:54:58 -60.480637 0.1685 BFGS: 91 13:54:58 -60.490930 0.1818 BFGS: 92 13:54:58 -60.502117 0.1958 BFGS: 93 13:54:58 -60.514472 0.2070 BFGS: 94 13:54:59 -60.528777 0.2167 BFGS: 95 13:54:59 -60.546779 0.2088 BFGS: 96 13:54:59 -60.570781 0.1897 BFGS: 97 13:55:00 -60.586239 0.1585 BFGS: 98 13:55:00 -60.589000 0.1798 BFGS: 99 13:55:00 -60.595561 0.0604 BFGS: 100 13:55:01 -60.596779 0.0637 BFGS: 101 13:55:01 -60.598893 0.0774 BFGS: 102 13:55:01 -60.603859 0.1212 BFGS: 103 13:55:02 -60.613023 0.1657 BFGS: 104 13:55:02 -60.626277 0.1877 BFGS: 105 13:55:03 -60.642010 0.1691 BFGS: 106 13:55:03 -60.657272 0.1077 BFGS: 107 13:55:04 -60.665472 0.0628 BFGS: 108 13:55:04 -60.667379 0.0947 BFGS: 109 13:55:04 -60.668742 0.0520 BFGS: 110 13:55:05 -60.670665 0.0811 BFGS: 111 13:55:05 -60.673507 0.0678 BFGS: 112 13:55:06 -60.676041 0.0430 BFGS: 113 13:55:06 -60.677008 0.0464 BFGS: 114 13:55:06 -60.679828 0.0962 BFGS: 115 13:55:06 -60.682468 0.1210 BFGS: 116 13:55:07 -60.690228 0.1764 BFGS: 117 13:55:07 -60.700476 0.1852 BFGS: 118 13:55:07 -60.712266 0.1382 BFGS: 119 13:55:07 -60.717954 0.0333 BFGS: 120 13:55:08 -60.717830 0.1091 BFGS: 121 13:55:08 -60.719308 0.0286 BFGS: 122 13:55:08 -60.719557 0.0280 BFGS: 123 13:55:08 -60.719935 0.0274 BFGS: 124 13:55:08 -60.720132 0.0269 BFGS: 125 13:55:09 -60.721069 0.0321 BFGS: 126 13:55:09 -60.722915 0.0470 BFGS: 127 13:55:09 -60.725242 0.0597 BFGS: 128 13:55:10 -60.728001 0.0688 BFGS: 129 13:55:10 -60.731094 0.0748 BFGS: 130 13:55:10 -60.734425 0.0779 BFGS: 131 13:55:11 -60.737915 0.0780 BFGS: 132 13:55:11 -60.741471 0.0746 BFGS: 133 13:55:12 -60.744975 0.0664 BFGS: 134 13:55:12 -60.748184 0.0499 BFGS: 135 13:55:12 -60.750358 0.0272 BFGS: 136 13:55:12 -60.750622 0.0232 BFGS: 137 13:55:12 -60.750943 0.0237 BFGS: 138 13:55:12 -60.751196 0.0236 BFGS: 139 13:55:12 -60.751922 0.0230 BFGS: 140 13:55:13 -60.753875 0.0360 BFGS: 141 13:55:13 -60.757735 0.0519 BFGS: 142 13:55:13 -60.760561 0.0501 BFGS: 143 13:55:14 -60.763041 0.0441 BFGS: 144 13:55:14 -60.765242 0.0375 BFGS: 145 13:55:14 -60.767137 0.0312 BFGS: 146 13:55:14 -60.768737 0.0254 BFGS: 147 13:55:15 -60.770038 0.0199 BFGS: 148 13:55:15 -60.771029 0.0146 BFGS: 149 13:55:16 -60.771699 0.0098 BFGS: 150 13:55:16 -60.772029 0.0101 BFGS: 151 13:55:16 -60.772062 0.0104 BFGS: 152 13:55:16 -60.772068 0.0105 BFGS: 153 13:55:16 -60.772095 0.0110 BFGS: 154 13:55:16 -60.772129 0.0113 BFGS: 155 13:55:16 -60.772220 0.0114 BFGS: 156 13:55:17 -60.772391 0.0136 BFGS: 157 13:55:17 -60.772675 0.0150 BFGS: 158 13:55:17 -60.772941 0.0133 BFGS: 159 13:55:17 -60.773078 0.0082 BFGS: 160 13:55:17 -60.773110 0.0031 BFGS: 161 13:55:17 -60.773117 0.0029 BFGS: 162 13:55:17 -60.773119 0.0029 BFGS: 163 13:55:17 -60.773125 0.0029 BFGS: 164 13:55:17 -60.773134 0.0031 BFGS: 165 13:55:17 -60.773151 0.0052 BFGS: 166 13:55:18 -60.773182 0.0077 BFGS: 167 13:55:18 -60.773221 0.0084 BFGS: 168 13:55:18 -60.773245 0.0052 BFGS: 169 13:55:18 -60.773247 0.0014 BFGS: 170 13:55:18 -60.773247 0.0001 BFGS: 171 13:55:18 -60.773248 0.0000 BFGS: 172 13:55:18 -60.773248 0.0000 BFGS: 173 13:55:18 -60.773248 0.0000 BFGS: 174 13:55:18 -60.773248 0.0000 BFGS: 175 13:55:18 -60.773248 0.0000 BFGS: 176 13:55:18 -60.773248 0.0000 BFGS: 177 13:55:18 -60.773248 0.0000 Minimization converged after 177 steps. Maximum force component: 2.4406247652265187e-09 eV/Angstrom Maximum stress component: 6.588355772181558e-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([[9.163227417768514, 4.131307564782445e-18, 6.8498451560005275e-34], [-4.131307564782434e-18, 9.163227417768516, -6.933227753420204e-17], [3.357388184355228e-34, -1.7922121586304227e-15, 7.60581780519218]]) forces = [[-1.04610187e-09 -1.25287310e-09 -1.17855869e-09] [ 1.04610187e-09 1.25287310e-09 -1.17855869e-09] [-1.25287310e-09 1.04610187e-09 1.17855869e-09] [ 1.25287310e-09 -1.04610187e-09 1.17855869e-09] [-1.04610187e-09 -1.25287310e-09 -1.17855869e-09] [ 1.04610187e-09 1.25287310e-09 -1.17855869e-09] [-1.25287310e-09 1.04610187e-09 1.17855869e-09] [ 1.25287310e-09 -1.04610187e-09 1.17855869e-09] [-3.68531646e-10 5.71126473e-10 -8.49399720e-10] [ 3.68531646e-10 -5.71126473e-10 -8.49399720e-10] [ 5.71126473e-10 3.68531646e-10 8.49399720e-10] [-5.71126473e-10 -3.68531646e-10 8.49399720e-10] [-3.68531646e-10 5.71126473e-10 -8.49399720e-10] [ 3.68531646e-10 -5.71126473e-10 -8.49399720e-10] [ 5.71126473e-10 3.68531646e-10 8.49399720e-10] [-5.71126473e-10 -3.68531646e-10 8.49399720e-10] [-1.54379627e-09 9.67037234e-10 -9.00994976e-10] [ 1.54379627e-09 -9.67037234e-10 -9.00994976e-10] [ 9.67037234e-10 1.54379627e-09 9.00994976e-10] [-9.67037234e-10 -1.54379627e-09 9.00994976e-10] [-1.54379627e-09 9.67037234e-10 -9.00994976e-10] [ 1.54379627e-09 -9.67037234e-10 -9.00994976e-10] [ 9.67037234e-10 1.54379627e-09 9.00994976e-10] [-9.67037234e-10 -1.54379627e-09 9.00994976e-10] [ 4.07378378e-49 -9.03563984e-31 6.83669040e-48] [ 4.07378378e-49 -9.03563984e-31 6.83669040e-48] [ 3.94263666e-10 -2.30757851e-09 2.44062477e-09] [-3.94263666e-10 2.30757851e-09 2.44062477e-09] [-2.30757851e-09 -3.94263666e-10 -2.44062477e-09] [ 2.30757851e-09 3.94263666e-10 -2.44062477e-09] [ 3.94263666e-10 -2.30757851e-09 2.44062477e-09] [-3.94263666e-10 2.30757851e-09 2.44062477e-09] [-2.30757851e-09 -3.94263666e-10 -2.44062477e-09] [ 2.30757851e-09 3.94263666e-10 -2.44062477e-09]] stress = [ 1.92041334e-11 1.92041334e-11 6.58835577e-11 4.55070539e-27 1.12133021e-45 -1.50322326e-31] energy per atom = -1.7666440291509025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0