element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_ad7e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5637', '0.64082237', '0.70845372', '134.8682', '0.73038232', '0.23425548', '0.51082416', '0.77374832', '0.082652172', '0.29309022', '0.24960055', '0.32459876', '0.75260547', '0.99054962', '0.70416014', '0.12203011', '0.49865211', '0.18752991', '0.09966747', '0.62791936', '0.93029778', '0.3672401', '0.15413141', '0.46058713', '0.40133319', '0.15974185', '0.62817267', '0.30513617', '0.65746554', '0.1088131', '0.31543533', '0.59506706', '0.86094786', '0.50404453', '0.10371885', '0.3726311', '0.50817076'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.26961768 0.76574452 0.78044184] [0.22625168 0.91734783 0.5193419 ] [0.75039945 0.67540124 0.50300492] [0.00945038 0.29583986 0.13148049] [0.50134789 0.81247009 0.60101536] [0.37208064 0.06970222 0.73932074] [0.84586859 0.53941287 0.24720178] [0.84025815 0.37182733 0.14539432] [0.34253446 0.8911869 0.65796979] [0.40493294 0.13905214 0.90897747] [0.89628115 0.6273689 0.40445191]] spacegroup = 14 cell = [[8.9044, 0, 0], [0, 8.0511, 0], [-0.037361148275636, 0, 8.9007215878601]] ========================================= Step Time Energy fmax BFGS: 0 14:59:25 -316.072144 3.485780 BFGS: 1 14:59:26 -314.862521 11.909677 BFGS: 2 14:59:26 -315.974502 2.906590 BFGS: 3 14:59:26 -316.572673 3.378816 BFGS: 4 14:59:27 -314.509924 11.234396 BFGS: 5 14:59:27 -316.824817 1.726312 BFGS: 6 14:59:28 -317.015039 0.948874 BFGS: 7 14:59:28 -317.088908 1.512129 BFGS: 8 14:59:29 -317.205177 0.838947 BFGS: 9 14:59:29 -317.281214 0.897943 BFGS: 10 14:59:30 -317.322844 0.653031 BFGS: 11 14:59:30 -317.452305 1.515004 BFGS: 12 14:59:31 -317.503667 0.569538 BFGS: 13 14:59:31 -317.549204 0.382421 BFGS: 14 14:59:32 -317.570324 0.312145 BFGS: 15 14:59:32 -317.590919 0.323602 BFGS: 16 14:59:33 -317.606950 0.192936 BFGS: 17 14:59:33 -317.614825 0.157655 BFGS: 18 14:59:34 -317.623043 0.149023 BFGS: 19 14:59:34 -317.629276 0.171155 BFGS: 20 14:59:35 -317.635991 0.206244 BFGS: 21 14:59:35 -317.643894 0.228941 BFGS: 22 14:59:36 -317.652567 0.243891 BFGS: 23 14:59:36 -317.671578 0.205189 BFGS: 24 14:59:37 -317.686732 0.153163 BFGS: 25 14:59:38 -317.696874 0.110262 BFGS: 26 14:59:38 -317.706035 0.136801 BFGS: 27 14:59:39 -317.710553 0.118104 BFGS: 28 14:59:40 -317.714271 0.071679 BFGS: 29 14:59:40 -317.716271 0.066343 BFGS: 30 14:59:40 -317.719259 0.111891 BFGS: 31 14:59:41 -317.722995 0.118337 BFGS: 32 14:59:42 -317.727348 0.108346 BFGS: 33 14:59:42 -317.731172 0.096787 BFGS: 34 14:59:43 -317.734526 0.080779 BFGS: 35 14:59:43 -317.737300 0.094834 BFGS: 36 14:59:44 -317.739368 0.077811 BFGS: 37 14:59:44 -317.740954 0.080874 BFGS: 38 14:59:44 -317.742723 0.099430 BFGS: 39 14:59:45 -317.745257 0.125934 BFGS: 40 14:59:45 -317.748552 0.116380 BFGS: 41 14:59:46 -317.751825 0.065441 BFGS: 42 14:59:46 -317.754493 0.079303 BFGS: 43 14:59:47 -317.756438 0.084721 BFGS: 44 14:59:48 -317.758248 0.102766 BFGS: 45 14:59:48 -317.759536 0.095403 BFGS: 46 14:59:49 -317.760783 0.102675 BFGS: 47 14:59:49 -317.761548 0.137781 BFGS: 48 14:59:49 -317.763100 0.090913 BFGS: 49 14:59:50 -317.764023 0.157817 BFGS: 50 14:59:50 -317.765524 0.092630 BFGS: 51 14:59:50 -317.766409 0.087866 BFGS: 52 14:59:51 -317.767691 0.195146 BFGS: 53 14:59:51 -317.768283 0.113125 BFGS: 54 14:59:51 -317.768884 0.123822 BFGS: 55 14:59:51 -317.769254 0.075065 BFGS: 56 14:59:52 -317.769926 0.099972 BFGS: 57 14:59:52 -317.770521 0.120175 BFGS: 58 14:59:52 -317.771055 0.067984 BFGS: 59 14:59:53 -317.771089 0.050285 BFGS: 60 14:59:53 -317.771418 0.049432 BFGS: 61 14:59:54 -317.771440 0.065389 BFGS: 62 14:59:54 -317.771966 0.065695 BFGS: 63 14:59:54 -317.771978 0.050133 BFGS: 64 14:59:55 -317.772611 0.043512 BFGS: 65 14:59:55 -317.772473 0.083155 BFGS: 66 14:59:56 -317.773471 0.134953 BFGS: 67 14:59:56 -317.772885 0.135272 BFGS: 68 14:59:57 -317.774363 0.089582 BFGS: 69 14:59:57 -317.774127 0.050409 BFGS: 70 14:59:58 -317.775612 0.097834 BFGS: 71 14:59:58 -317.776833 0.134637 BFGS: 72 14:59:59 -317.778741 0.135358 BFGS: 73 14:59:59 -317.779936 0.057809 BFGS: 74 15:00:00 -317.781014 0.048041 BFGS: 75 15:00:01 -317.781588 0.109915 BFGS: 76 15:00:01 -317.782146 0.078371 BFGS: 77 15:00:02 -317.782129 0.057572 BFGS: 78 15:00:02 -317.780044 0.041759 BFGS: 79 15:00:03 -317.781567 0.027669 BFGS: 80 15:00:03 -317.781520 0.018644 BFGS: 81 15:00:03 -317.781520 0.018350 BFGS: 82 15:00:04 -317.781387 0.016870 BFGS: 83 15:00:04 -317.781427 0.015976 BFGS: 84 15:00:05 -317.781521 0.015245 BFGS: 85 15:00:05 -317.781723 0.014925 BFGS: 86 15:00:05 -317.781924 0.014595 BFGS: 87 15:00:06 -317.782176 0.014940 BFGS: 88 15:00:06 -317.782310 0.017241 BFGS: 89 15:00:07 -317.782292 0.018806 BFGS: 90 15:00:07 -317.782105 0.020251 BFGS: 91 15:00:07 -317.782044 0.019503 BFGS: 92 15:00:08 -317.782039 0.023113 BFGS: 93 15:00:08 -317.782305 0.021365 BFGS: 94 15:00:09 -317.782648 0.015927 BFGS: 95 15:00:09 -317.783015 0.009723 BFGS: 96 15:00:09 -317.783042 0.004788 BFGS: 97 15:00:10 -317.783088 0.004923 BFGS: 98 15:00:10 -317.783067 0.006269 BFGS: 99 15:00:10 -317.783049 0.010254 BFGS: 100 15:00:11 -317.782964 0.013737 BFGS: 101 15:00:11 -317.782876 0.011152 BFGS: 102 15:00:12 -317.782805 0.008585 BFGS: 103 15:00:12 -317.782772 0.008959 BFGS: 104 15:00:12 -317.782742 0.009185 BFGS: 105 15:00:13 -317.782710 0.005513 BFGS: 106 15:00:13 -317.782686 0.002040 BFGS: 107 15:00:14 -317.782674 0.001774 BFGS: 108 15:00:14 -317.782663 0.001745 BFGS: 109 15:00:15 -317.782642 0.002465 BFGS: 110 15:00:15 -317.782618 0.002925 BFGS: 111 15:00:15 -317.782602 0.002065 BFGS: 112 15:00:16 -317.782600 0.001369 BFGS: 113 15:00:16 -317.782603 0.001343 BFGS: 114 15:00:17 -317.782605 0.002415 BFGS: 115 15:00:17 -317.782598 0.003016 BFGS: 116 15:00:18 -317.782581 0.002155 BFGS: 117 15:00:18 -317.782563 0.001332 BFGS: 118 15:00:19 -317.782549 0.002194 BFGS: 119 15:00:19 -317.782534 0.004569 BFGS: 120 15:00:19 -317.782524 0.007634 BFGS: 121 15:00:20 -317.782536 0.010346 BFGS: 122 15:00:20 -317.782595 0.009759 BFGS: 123 15:00:20 -317.782677 0.004929 BFGS: 124 15:00:21 -317.782718 0.000986 BFGS: 125 15:00:21 -317.782723 0.000041 BFGS: 126 15:00:21 -317.782722 0.000006 BFGS: 127 15:00:22 -317.782722 0.000001 BFGS: 128 15:00:22 -317.782722 0.000001 BFGS: 129 15:00:23 -317.782722 0.000000 BFGS: 130 15:00:23 -317.782722 0.000000 BFGS: 131 15:00:23 -317.782722 0.000000 BFGS: 132 15:00:24 -317.782722 0.000000 BFGS: 133 15:00:24 -317.782722 0.000000 BFGS: 134 15:00:25 -317.782722 0.000000 BFGS: 135 15:00:25 -317.782722 0.000000 BFGS: 136 15:00:25 -317.782722 0.000000 BFGS: 137 15:00:26 -317.782722 0.000000 BFGS: 138 15:00:26 -317.782722 0.000000 BFGS: 139 15:00:26 -317.782722 0.000000 BFGS: 140 15:00:27 -317.782722 0.000042 BFGS: 141 15:00:27 -317.782722 0.000035 BFGS: 142 15:00:27 -317.782722 0.000018 BFGS: 143 15:00:28 -317.782722 0.000004 BFGS: 144 15:00:28 -317.782722 0.000001 BFGS: 145 15:00:28 -317.782722 0.000000 BFGS: 146 15:00:29 -317.782722 0.000000 BFGS: 147 15:00:29 -317.782722 0.000000 BFGS: 148 15:00:29 -317.782722 0.000000 BFGS: 149 15:00:30 -317.782722 0.000000 BFGS: 150 15:00:30 -317.782722 0.000001 BFGS: 151 15:00:30 -317.782722 0.000000 BFGS: 152 15:00:31 -317.782722 0.000000 BFGS: 153 15:00:31 -317.782722 0.000000 BFGS: 154 15:00:31 -317.782722 0.000000 BFGS: 155 15:00:32 -317.782722 0.000000 BFGS: 156 15:00:32 -317.782722 0.000000 BFGS: 157 15:00:32 -317.782722 0.000000 BFGS: 158 15:00:33 -317.782722 0.000000 BFGS: 159 15:00:33 -317.782722 0.000000 BFGS: 160 15:00:33 -317.782722 0.000000 BFGS: 161 15:00:34 -317.782722 0.000000 BFGS: 162 15:00:34 -317.782722 0.000000 BFGS: 163 15:00:34 -317.782722 0.000000 BFGS: 164 15:00:34 -317.782722 0.000000 BFGS: 165 15:00:35 -317.782722 0.000042 BFGS: 166 15:00:35 -317.782722 0.000042 BFGS: 167 15:00:36 -317.782722 0.000021 BFGS: 168 15:00:36 -317.782722 0.000001 BFGS: 169 15:00:37 -317.782722 0.000000 BFGS: 170 15:00:37 -317.782722 0.000001 BFGS: 171 15:00:37 -317.782722 0.000000 BFGS: 172 15:00:38 -317.782722 0.000000 BFGS: 173 15:00:38 -317.782722 0.000000 BFGS: 174 15:00:38 -317.782722 0.000000 BFGS: 175 15:00:39 -317.782722 0.000000 BFGS: 176 15:00:39 -317.782722 0.000000 BFGS: 177 15:00:39 -317.782722 0.000000 BFGS: 178 15:00:40 -317.782722 0.000000 BFGS: 179 15:00:40 -317.782722 0.000000 BFGS: 180 15:00:40 -317.782722 0.000000 BFGS: 181 15:00:41 -317.782722 0.000000 BFGS: 182 15:00:41 -317.782722 0.000000 BFGS: 183 15:00:41 -317.782722 0.000000 BFGS: 184 15:00:41 -317.782722 0.000000 BFGS: 185 15:00:42 -317.782722 0.000000 BFGS: 186 15:00:42 -317.782722 0.000000 BFGS: 187 15:00:43 -317.782722 0.000000 BFGS: 188 15:00:43 -317.782722 0.000000 BFGS: 189 15:00:43 -317.782722 0.000000 BFGS: 190 15:00:44 -317.782722 0.000000 BFGS: 191 15:00:44 -317.782722 0.000000 BFGS: 192 15:00:44 -317.782722 0.000000 BFGS: 193 15:00:45 -317.782722 0.000000 BFGS: 194 15:00:45 -317.782722 0.000000 BFGS: 195 15:00:45 -317.782722 0.000000 BFGS: 196 15:00:45 -317.782722 0.000000 BFGS: 197 15:00:46 -317.782722 0.000000 BFGS: 198 15:00:46 -317.782722 0.000000 BFGS: 199 15:00:46 -317.782722 0.000000 BFGS: 200 15:00:47 -317.782722 0.000000 BFGS: 201 15:00:47 -317.782722 0.000000 BFGS: 202 15:00:47 -317.782722 0.000000 BFGS: 203 15:00:48 -317.782722 0.000000 BFGS: 204 15:00:48 -317.782722 0.000000 BFGS: 205 15:00:48 -317.782722 0.000000 BFGS: 206 15:00:49 -317.782722 0.000000 BFGS: 207 15:00:49 -317.782722 0.000000 BFGS: 208 15:00:49 -317.782722 0.000000 BFGS: 209 15:00:49 -317.782722 0.000000 BFGS: 210 15:00:50 -317.782722 0.000000 BFGS: 211 15:00:50 -317.782722 0.000000 BFGS: 212 15:00:50 -317.782722 0.000000 BFGS: 213 15:00:51 -317.782722 0.000000 BFGS: 214 15:00:51 -317.782722 0.000000 BFGS: 215 15:00:51 -317.782722 0.000000 BFGS: 216 15:00:52 -317.782722 0.000000 BFGS: 217 15:00:52 -317.782722 0.000000 BFGS: 218 15:00:52 -317.782722 0.000000 BFGS: 219 15:00:53 -317.782722 0.000000 BFGS: 220 15:00:53 -317.782722 0.000000 BFGS: 221 15:00:53 -317.782722 0.000000 BFGS: 222 15:00:53 -317.782722 0.000000 BFGS: 223 15:00:54 -317.782722 0.000000 BFGS: 224 15:00:54 -317.782722 0.000000 BFGS: 225 15:00:54 -317.782722 0.000000 BFGS: 226 15:00:55 -317.782722 0.000000 BFGS: 227 15:00:55 -317.782722 0.000000 BFGS: 228 15:00:55 -317.782722 0.000000 Minimization converged after 228 steps. Maximum force component: 5.881801746589352e-09 eV/Angstrom Maximum stress component: 1.9394902190682103e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.99849741e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.71346964e-01 7.75859222e-01 7.94291584e-01] [7.28653036e-01 2.75859222e-01 7.05708416e-01] [7.28653036e-01 2.24140778e-01 2.05708416e-01] [2.71346964e-01 7.24140778e-01 2.94291584e-01] [2.06802781e-01 8.97268749e-01 5.30076628e-01] [7.93197219e-01 3.97268749e-01 9.69923372e-01] [7.93197219e-01 1.02731251e-01 4.69923372e-01] [2.06802781e-01 6.02731251e-01 3.00766279e-02] [7.51096492e-01 6.65502302e-01 5.06688438e-01] [2.48903508e-01 1.65502302e-01 9.93311562e-01] [2.48903508e-01 3.34497698e-01 4.93311562e-01] [7.51096492e-01 8.34497698e-01 6.68843801e-03] [1.33970269e-02 2.78561171e-01 1.49516331e-01] [9.86602973e-01 7.78561171e-01 3.50483669e-01] [9.86602973e-01 7.21438829e-01 8.50483669e-01] [1.33970269e-02 2.21438829e-01 6.49516331e-01] [4.91580148e-01 8.02032397e-01 6.00798223e-01] [5.08419852e-01 3.02032397e-01 8.99201777e-01] [5.08419852e-01 1.97967603e-01 3.99201777e-01] [4.91580148e-01 6.97967603e-01 1.00798223e-01] [3.76370524e-01 6.38050331e-02 7.38152514e-01] [6.23629476e-01 5.63805033e-01 7.61847486e-01] [6.23629476e-01 9.36194967e-01 2.61847486e-01] [3.76370524e-01 4.36194967e-01 2.38152514e-01] [8.36676795e-01 5.16471789e-01 2.52923577e-01] [1.63323205e-01 1.64717886e-02 2.47076423e-01] [1.63323205e-01 4.83528211e-01 7.47076423e-01] [8.36676795e-01 9.83528211e-01 7.52923577e-01] [8.45819043e-01 3.57761409e-01 1.43097081e-01] [1.54180957e-01 8.57761409e-01 3.56902919e-01] [1.54180957e-01 6.42238591e-01 8.56902919e-01] [8.45819043e-01 1.42238591e-01 6.43097081e-01] [3.37955163e-01 8.87800048e-01 6.60996110e-01] [6.62044837e-01 3.87800048e-01 8.39003890e-01] [6.62044837e-01 1.12199952e-01 3.39003890e-01] [3.37955163e-01 6.12199952e-01 1.60996110e-01] [4.07829721e-01 1.36643186e-01 9.07167906e-01] [5.92170279e-01 6.36643186e-01 5.92832094e-01] [5.92170279e-01 8.63356814e-01 9.28320944e-02] [4.07829721e-01 3.63356814e-01 4.07167906e-01] [8.93369719e-01 6.18539492e-01 4.00746668e-01] [1.06630281e-01 1.18539492e-01 9.92533323e-02] [1.06630281e-01 3.81460508e-01 5.99253332e-01] [8.93369719e-01 8.81460508e-01 9.00746668e-01]] cellpar = Cell([[8.663112716307706, 7.973532875073694e-20, -0.036567379106859886], [8.576791757773723e-20, 8.067691914234317, 3.0834938088828604e-18], [-0.07294360863261083, 3.2818511613149953e-18, 8.680446609197464]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.28040859e-09 -3.61144067e-09 1.37409918e-09] [ 4.28040859e-09 -3.61144067e-09 -1.37409918e-09] [ 4.28040859e-09 3.61144067e-09 -1.37409918e-09] [-4.28040859e-09 3.61144067e-09 1.37409918e-09] [-1.86421061e-09 -1.43382176e-09 -5.88180175e-09] [ 1.86421061e-09 -1.43382176e-09 5.88180175e-09] [ 1.86421061e-09 1.43382176e-09 5.88180175e-09] [-1.86421061e-09 1.43382176e-09 -5.88180175e-09] [-1.06277120e-09 -9.40098767e-10 5.29718190e-10] [ 1.06277120e-09 -9.40098767e-10 -5.29718190e-10] [ 1.06277120e-09 9.40098767e-10 -5.29718190e-10] [-1.06277120e-09 9.40098767e-10 5.29718190e-10] [-5.23948006e-09 -7.16338226e-11 -1.76768306e-09] [ 5.23948006e-09 -7.16338226e-11 1.76768306e-09] [ 5.23948006e-09 7.16338226e-11 1.76768306e-09] [-5.23948006e-09 7.16338226e-11 -1.76768306e-09] [ 8.56801748e-10 -2.08465444e-09 6.62492145e-12] [-8.56801748e-10 -2.08465444e-09 -6.62492145e-12] [-8.56801748e-10 2.08465444e-09 -6.62492145e-12] [ 8.56801748e-10 2.08465444e-09 6.62492145e-12] [ 4.08336851e-10 2.14470661e-09 2.43771417e-09] [-4.08336851e-10 2.14470661e-09 -2.43771417e-09] [-4.08336851e-10 -2.14470661e-09 -2.43771417e-09] [ 4.08336851e-10 -2.14470661e-09 2.43771417e-09] [ 1.76105540e-09 -5.19671537e-09 -2.08891986e-09] [-1.76105540e-09 -5.19671537e-09 2.08891986e-09] [-1.76105540e-09 5.19671537e-09 2.08891986e-09] [ 1.76105540e-09 5.19671537e-09 -2.08891986e-09] [ 2.69862848e-09 -7.30182866e-10 1.70321290e-09] [-2.69862848e-09 -7.30182866e-10 -1.70321290e-09] [-2.69862848e-09 7.30182866e-10 -1.70321290e-09] [ 2.69862848e-09 7.30182866e-10 1.70321290e-09] [ 9.58198553e-10 -8.69702244e-10 1.65393647e-09] [-9.58198553e-10 -8.69702244e-10 -1.65393647e-09] [-9.58198553e-10 8.69702244e-10 -1.65393647e-09] [ 9.58198553e-10 8.69702244e-10 1.65393647e-09] [ 6.99479157e-10 -1.42117799e-09 7.06275555e-10] [-6.99479157e-10 -1.42117799e-09 -7.06275555e-10] [-6.99479157e-10 1.42117799e-09 -7.06275555e-10] [ 6.99479157e-10 1.42117799e-09 7.06275555e-10] [ 3.17148544e-09 2.17842938e-09 -1.69905577e-09] [-3.17148544e-09 2.17842938e-09 1.69905577e-09] [-3.17148544e-09 -2.17842938e-09 1.69905577e-09] [ 3.17148544e-09 -2.17842938e-09 -1.69905577e-09]] stress = [ 1.93790946e-10 1.93949022e-10 1.57630889e-10 5.40860616e-27 -5.59682180e-12 1.33676521e-27] energy per atom = -6.5244602728212415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_ad7e_4e, while relaxed is A2B_mP48_14_ab7e_4e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.