element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 17:55:23 -1640.465528 2.204776 BFGS: 1 17:55:24 -1643.158369 0.962345 BFGS: 2 17:55:25 -1644.127791 0.540998 BFGS: 3 17:55:26 -1644.428202 0.397230 BFGS: 4 17:55:28 -1644.569244 0.175452 BFGS: 5 17:55:32 -1644.599262 0.131308 BFGS: 6 17:55:35 -1644.617344 0.126581 BFGS: 7 17:55:38 -1644.632159 0.121348 BFGS: 8 17:55:40 -1644.655617 0.139398 BFGS: 9 17:55:45 -1644.680978 0.138968 BFGS: 10 17:55:50 -1644.703175 0.112364 BFGS: 11 17:55:54 -1644.716780 0.141183 BFGS: 12 17:55:58 -1644.726320 0.146145 BFGS: 13 17:56:01 -1644.734909 0.131005 BFGS: 14 17:56:04 -1644.742347 0.134270 BFGS: 15 17:56:08 -1644.747765 0.134044 BFGS: 16 17:56:10 -1644.751940 0.131028 BFGS: 17 17:56:14 -1644.756905 0.125605 BFGS: 18 17:56:16 -1644.763751 0.117345 BFGS: 19 17:56:18 -1644.772272 0.106707 BFGS: 20 17:56:21 -1644.780439 0.096984 BFGS: 21 17:56:24 -1644.787275 0.090080 BFGS: 22 17:56:26 -1644.792682 0.085643 BFGS: 23 17:56:27 -1644.797240 0.084356 BFGS: 24 17:56:31 -1644.800797 0.082439 BFGS: 25 17:56:34 -1644.803381 0.080047 BFGS: 26 17:56:37 -1644.805360 0.078184 BFGS: 27 17:56:41 -1644.807229 0.076861 BFGS: 28 17:56:43 -1644.809491 0.075660 BFGS: 29 17:56:46 -1644.812643 0.073846 BFGS: 30 17:56:47 -1644.817005 0.070533 BFGS: 31 17:56:50 -1644.821909 0.065431 BFGS: 32 17:56:52 -1644.826306 0.059140 BFGS: 33 17:56:53 -1644.829076 0.054310 BFGS: 34 17:56:56 -1644.831016 0.050859 BFGS: 35 17:56:57 -1644.832619 0.048137 BFGS: 36 17:57:01 -1644.834348 0.045129 BFGS: 37 17:57:05 -1644.836520 0.047048 BFGS: 38 17:57:08 -1644.839602 0.063924 BFGS: 39 17:57:10 -1644.843108 0.059714 BFGS: 40 17:57:14 -1644.846253 0.028540 BFGS: 41 17:57:21 -1644.847327 0.022912 BFGS: 42 17:57:23 -1644.847619 0.023215 BFGS: 43 17:57:26 -1644.847714 0.022930 BFGS: 44 17:57:28 -1644.847802 0.022527 BFGS: 45 17:57:31 -1644.847862 0.022237 BFGS: 46 17:57:33 -1644.847902 0.022065 BFGS: 47 17:57:34 -1644.847939 0.021918 BFGS: 48 17:57:35 -1644.847993 0.021686 BFGS: 49 17:57:37 -1644.848078 0.021276 BFGS: 50 17:57:39 -1644.848226 0.020540 BFGS: 51 17:57:40 -1644.848500 0.019185 BFGS: 52 17:57:41 -1644.849024 0.017865 BFGS: 53 17:57:42 -1644.849837 0.019941 BFGS: 54 17:57:44 -1644.850705 0.021106 BFGS: 55 17:57:46 -1644.851592 0.020933 BFGS: 56 17:57:49 -1644.852391 0.019256 BFGS: 57 17:57:49 -1644.852956 0.015205 BFGS: 58 17:57:50 -1644.853124 0.010479 BFGS: 59 17:57:52 -1644.853232 0.004492 BFGS: 60 17:57:54 -1644.853263 0.002078 BFGS: 61 17:57:56 -1644.853269 0.000537 BFGS: 62 17:57:58 -1644.853270 0.000118 BFGS: 63 17:58:01 -1644.853270 0.000022 BFGS: 64 17:58:03 -1644.853270 0.000006 BFGS: 65 17:58:05 -1644.853270 0.000001 BFGS: 66 17:58:07 -1644.853270 0.000000 BFGS: 67 17:58:09 -1644.853270 0.000000 BFGS: 68 17:58:11 -1644.853270 0.000000 BFGS: 69 17:58:12 -1644.853270 0.000000 BFGS: 70 17:58:13 -1644.853270 0.000000 BFGS: 71 17:58:15 -1644.853270 0.000000 BFGS: 72 17:58:16 -1644.853270 0.000000 BFGS: 73 17:58:17 -1644.853270 0.000000 BFGS: 74 17:58:18 -1644.853270 0.000000 BFGS: 75 17:58:19 -1644.853270 0.000000 BFGS: 76 17:58:20 -1644.853270 0.000000 BFGS: 77 17:58:21 -1644.853270 0.000000 BFGS: 78 17:58:22 -1644.853270 0.000000 BFGS: 79 17:58:23 -1644.853270 0.000000 BFGS: 80 17:58:24 -1644.853270 0.000000 BFGS: 81 17:58:25 -1644.853270 0.000000 BFGS: 82 17:58:26 -1644.853270 0.000000 BFGS: 83 17:58:28 -1644.853270 0.000000 BFGS: 84 17:58:30 -1644.853270 0.000000 BFGS: 85 17:58:32 -1644.853270 0.000000 BFGS: 86 17:58:34 -1644.853270 0.000000 BFGS: 87 17:58:37 -1644.853270 0.000000 BFGS: 88 17:58:38 -1644.853270 0.000000 BFGS: 89 17:58:40 -1644.853270 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17:59:23 -1644.853270 0.000000 BFGS: 115 17:59:24 -1644.853270 0.000000 BFGS: 116 17:59:24 -1644.853270 0.000000 BFGS: 117 17:59:25 -1644.853270 0.000000 BFGS: 118 17:59:27 -1644.853270 0.000000 BFGS: 119 17:59:29 -1644.853270 0.000000 BFGS: 120 17:59:31 -1644.853270 0.000000 BFGS: 121 17:59:33 -1644.853270 0.000000 BFGS: 122 17:59:35 -1644.853270 0.000000 BFGS: 123 17:59:38 -1644.853270 0.000000 BFGS: 124 17:59:40 -1644.853270 0.000000 BFGS: 125 17:59:42 -1644.853270 0.000000 BFGS: 126 17:59:44 -1644.853270 0.000000 BFGS: 127 17:59:45 -1644.853270 0.000000 BFGS: 128 17:59:47 -1644.853270 0.000000 BFGS: 129 17:59:50 -1644.853270 0.000000 BFGS: 130 17:59:53 -1644.853270 0.000000 BFGS: 131 17:59:55 -1644.853270 0.000000 BFGS: 132 17:59:56 -1644.853270 0.000000 BFGS: 133 17:59:57 -1644.853270 0.000000 BFGS: 134 17:59:59 -1644.853270 0.000000 BFGS: 135 18:00:01 -1644.853270 0.000000 BFGS: 136 18:00:03 -1644.853270 0.000000 BFGS: 137 18:00:04 -1644.853270 0.000000 BFGS: 138 18:00:05 -1644.853270 0.000000 BFGS: 139 18:00:06 -1644.853270 0.000000 BFGS: 140 18:00:07 -1644.853270 0.000000 BFGS: 141 18:00:08 -1644.853270 0.000000 BFGS: 142 18:00:09 -1644.853270 0.000000 BFGS: 143 18:00:10 -1644.853270 0.000000 BFGS: 144 18:00:11 -1644.853270 0.000000 BFGS: 145 18:00:12 -1644.853270 0.000000 BFGS: 146 18:00:13 -1644.853270 0.000000 BFGS: 147 18:00:14 -1644.853270 0.000000 BFGS: 148 18:00:15 -1644.853270 0.000000 BFGS: 149 18:00:17 -1644.853270 0.000000 BFGS: 150 18:00:18 -1644.853270 0.000000 BFGS: 151 18:00:18 -1644.853270 0.000000 BFGS: 152 18:00:20 -1644.853270 0.000000 BFGS: 153 18:00:21 -1644.853270 0.000000 BFGS: 154 18:00:21 -1644.853270 0.000000 BFGS: 155 18:00:22 -1644.853270 0.000000 BFGS: 156 18:00:23 -1644.853270 0.000000 BFGS: 157 18:00:24 -1644.853270 0.000000 BFGS: 158 18:00:25 -1644.853270 0.000000 BFGS: 159 18:00:26 -1644.853270 0.000000 BFGS: 160 18:00:27 -1644.853270 0.000000 BFGS: 161 18:00:28 -1644.853270 0.000000 BFGS: 162 18:00:28 -1644.853270 0.000000 BFGS: 163 18:00:29 -1644.853270 0.000000 BFGS: 164 18:00:30 -1644.853270 0.000000 BFGS: 165 18:00:31 -1644.853270 0.000000 BFGS: 166 18:00:31 -1644.853270 0.000000 BFGS: 167 18:00:32 -1644.853270 0.000000 BFGS: 168 18:00:33 -1644.853270 0.000000 BFGS: 169 18:00:34 -1644.853270 0.000000 BFGS: 170 18:00:34 -1644.853270 0.000000 BFGS: 171 18:00:35 -1644.853270 0.000000 BFGS: 172 18:00:36 -1644.853270 0.000000 BFGS: 173 18:00:36 -1644.853270 0.000000 BFGS: 174 18:00:37 -1644.853270 0.000000 BFGS: 175 18:00:38 -1644.853270 0.000000 BFGS: 176 18:00:40 -1644.853270 0.000000 BFGS: 177 18:00:42 -1644.853270 0.000000 BFGS: 178 18:00:43 -1644.853270 0.000000 BFGS: 179 18:00:44 -1644.853270 0.000000 BFGS: 180 18:00:45 -1644.853270 0.000000 BFGS: 181 18:00:46 -1644.853270 0.000000 BFGS: 182 18:00:47 -1644.853270 0.000000 BFGS: 183 18:00:48 -1644.853270 0.000000 BFGS: 184 18:00:49 -1644.853270 0.000000 BFGS: 185 18:00:50 -1644.853270 0.000000 BFGS: 186 18:00:50 -1644.853270 0.000000 BFGS: 187 18:00:51 -1644.853270 0.000000 BFGS: 188 18:00:52 -1644.853270 0.000000 BFGS: 189 18:00:53 -1644.853270 0.000000 BFGS: 190 18:00:54 -1644.853270 0.000000 BFGS: 191 18:00:54 -1644.853270 0.000000 BFGS: 192 18:00:55 -1644.853270 0.000000 BFGS: 193 18:00:56 -1644.853270 0.000000 BFGS: 194 18:00:57 -1644.853270 0.000000 BFGS: 195 18:00:58 -1644.853270 0.000000 BFGS: 196 18:00:59 -1644.853270 0.000000 BFGS: 197 18:01:00 -1644.853270 0.000000 BFGS: 198 18:01:00 -1644.853270 0.000000 BFGS: 199 18:01:02 -1644.853270 0.000000 BFGS: 200 18:01:02 -1644.853270 0.000000 BFGS: 201 18:01:03 -1644.853270 0.000000 BFGS: 202 18:01:03 -1644.853270 0.000000 BFGS: 203 18:01:04 -1644.853270 0.000000 BFGS: 204 18:01:05 -1644.853270 0.000000 BFGS: 205 18:01:06 -1644.853270 0.000000 BFGS: 206 18:01:06 -1644.853270 0.000000 BFGS: 207 18:01:07 -1644.853270 0.000000 BFGS: 208 18:01:08 -1644.853270 0.000000 BFGS: 209 18:01:09 -1644.853270 0.000000 BFGS: 210 18:01:10 -1644.853270 0.000000 BFGS: 211 18:01:10 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18:38:58 -1644.853270 0.000000 BFGS: 3271 18:38:58 -1644.853270 0.000000 BFGS: 3272 18:38:59 -1644.853270 0.000000 BFGS: 3273 18:38:59 -1644.853270 0.000000 BFGS: 3274 18:38:59 -1644.853270 0.000000 BFGS: 3275 18:39:00 -1644.853270 0.000000 BFGS: 3276 18:39:00 -1644.853270 0.000000 BFGS: 3277 18:39:00 -1644.853270 0.000000 BFGS: 3278 18:39:00 -1644.853270 0.000000 BFGS: 3279 18:39:01 -1644.853270 0.000000 BFGS: 3280 18:39:01 -1644.853270 0.000000 BFGS: 3281 18:39:01 -1644.853270 0.000000 BFGS: 3282 18:39:02 -1644.853270 0.000000 BFGS: 3283 18:39:02 -1644.853270 0.000000 BFGS: 3284 18:39:02 -1644.853270 0.000000 BFGS: 3285 18:39:02 -1644.853270 0.000000 BFGS: 3286 18:39:03 -1644.853270 0.000000 BFGS: 3287 18:39:03 -1644.853270 0.000000 BFGS: 3288 18:39:04 -1644.853270 0.000000 BFGS: 3289 18:39:04 -1644.853270 0.000000 BFGS: 3290 18:39:04 -1644.853270 0.000000 BFGS: 3291 18:39:05 -1644.853270 0.000000 BFGS: 3292 18:39:05 -1644.853270 0.000000 BFGS: 3293 18:39:05 -1644.853270 0.000000 BFGS: 3294 18:39:05 -1644.853270 0.000000 BFGS: 3295 18:39:06 -1644.853270 0.000000 BFGS: 3296 18:39:06 -1644.853270 0.000000 BFGS: 3297 18:39:06 -1644.853270 0.000000 BFGS: 3298 18:39:06 -1644.853270 0.000000 BFGS: 3299 18:39:07 -1644.853270 0.000000 BFGS: 3300 18:39:07 -1644.853270 0.000000 BFGS: 3301 18:39:07 -1644.853270 0.000000 BFGS: 3302 18:39:08 -1644.853270 0.000000 BFGS: 3303 18:39:08 -1644.853270 0.000000 BFGS: 3304 18:39:08 -1644.853270 0.000000 BFGS: 3305 18:39:09 -1644.853270 0.000000 BFGS: 3306 18:39:09 -1644.853270 0.000000 BFGS: 3307 18:39:09 -1644.853270 0.000000 BFGS: 3308 18:39:10 -1644.853270 0.000000 BFGS: 3309 18:39:10 -1644.853270 0.000000 BFGS: 3310 18:39:10 -1644.853270 0.000000 BFGS: 3311 18:39:11 -1644.853270 0.000000 BFGS: 3312 18:39:11 -1644.853270 0.000000 BFGS: 3313 18:39:11 -1644.853270 0.000000 BFGS: 3314 18:39:11 -1644.853270 0.000000 BFGS: 3315 18:39:12 -1644.853270 0.000000 BFGS: 3316 18:39:12 -1644.853270 0.000000 BFGS: 3317 18:39:12 -1644.853270 0.000000 BFGS: 3318 18:39:13 -1644.853270 0.000000 BFGS: 3319 18:39:13 -1644.853270 0.000000 BFGS: 3320 18:39:13 -1644.853270 0.000000 BFGS: 3321 18:39:14 -1644.853270 0.000000 BFGS: 3322 18:39:14 -1644.853270 0.000000 BFGS: 3323 18:39:14 -1644.853270 0.000000 BFGS: 3324 18:39:14 -1644.853270 0.000000 BFGS: 3325 18:39:15 -1644.853270 0.000000 BFGS: 3326 18:39:15 -1644.853270 0.000000 BFGS: 3327 18:39:15 -1644.853270 0.000000 BFGS: 3328 18:39:16 -1644.853270 0.000000 BFGS: 3329 18:39:16 -1644.853270 0.000000 BFGS: 3330 18:39:16 -1644.853270 0.000000 BFGS: 3331 18:39:17 -1644.853270 0.000000 BFGS: 3332 18:39:17 -1644.853270 0.000000 BFGS: 3333 18:39:18 -1644.853270 0.000000 BFGS: 3334 18:39:18 -1644.853270 0.000000 BFGS: 3335 18:39:18 -1644.853270 0.000000 BFGS: 3336 18:39:19 -1644.853270 0.000000 BFGS: 3337 18:39:19 -1644.853270 0.000000 BFGS: 3338 18:39:19 -1644.853270 0.000000 BFGS: 3339 18:39:20 -1644.853270 0.000000 BFGS: 3340 18:39:20 -1644.853270 0.000000 BFGS: 3341 18:39:20 -1644.853270 0.000000 BFGS: 3342 18:39:21 -1644.853270 0.000000 BFGS: 3343 18:39:21 -1644.853270 0.000000 BFGS: 3344 18:39:21 -1644.853270 0.000000 BFGS: 3345 18:39:22 -1644.853270 0.000000 BFGS: 3346 18:39:22 -1644.853270 0.000000 Minimization converged after 3346 steps. Maximum force component: 7.30869187680382e-10 eV/Angstrom Maximum stress component: 4.939008339861951e-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', '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', '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', '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 = [[1.00948412e-35 3.09003796e-01 0.00000000e+00] [0.00000000e+00 6.90996204e-01 2.58521402e-35] [1.59762351e-35 8.09003796e-01 5.00000000e-01] [7.61672885e-36 1.90996204e-01 5.00000000e-01] [5.00000000e-01 3.09003796e-01 5.00000000e-01] [5.00000000e-01 6.90996204e-01 5.00000000e-01] [5.00000000e-01 8.09003796e-01 0.00000000e+00] [5.00000000e-01 1.90996204e-01 2.73714313e-35] [3.17384344e-37 0.00000000e+00 1.52486981e-01] [0.00000000e+00 1.32187491e-36 8.47513019e-01] [3.53749488e-37 5.00000000e-01 6.52486981e-01] [0.00000000e+00 5.00000000e-01 3.47513019e-01] [5.00000000e-01 0.00000000e+00 6.52486981e-01] [5.00000000e-01 2.35687820e-36 3.47513019e-01] 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0.00000000e+00] [-2.83471127e-48 -1.33513354e-10 0.00000000e+00] [ 2.83471127e-48 1.33513354e-10 0.00000000e+00] [-2.83471127e-48 -1.33513354e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 -4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 -4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 -4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 -4.98304488e-10] [ 1.47671387e-47 6.95524174e-10 -5.24299463e-11] [-1.47671387e-47 -6.95524174e-10 -5.24299463e-11] [ 1.47671387e-47 6.95524174e-10 5.24299463e-11] [-1.47671387e-47 -6.95524174e-10 5.24299463e-11] [ 1.47671387e-47 6.95524174e-10 -5.24299463e-11] [-1.47671387e-47 -6.95524174e-10 -5.24299463e-11] [ 1.47671387e-47 6.95524174e-10 5.24299463e-11] [-1.47671387e-47 -6.95524174e-10 5.24299463e-11] [ 1.47671387e-47 6.95524174e-10 -5.24299463e-11] 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1.96723139e-10] [-1.28039077e-10 3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 -3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 3.66982354e-10 1.96723139e-10] [-1.28039077e-10 -3.66982354e-10 1.96723139e-10] [-1.28039077e-10 3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 -3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 3.66982354e-10 1.96723139e-10] [-1.28039077e-10 -3.66982354e-10 1.96723139e-10] [-1.28039077e-10 3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 -3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 3.66982354e-10 1.96723139e-10] [-1.28039077e-10 -3.66982354e-10 1.96723139e-10] [-1.28039077e-10 3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 -3.66982354e-10 -1.96723139e-10] [ 9.36338865e-12 -2.93129236e-14 6.23010198e-11] [-9.36338865e-12 2.93129236e-14 6.23010198e-11] [-9.36338865e-12 -2.93129236e-14 -6.23010198e-11] [ 9.36338865e-12 2.93129236e-14 -6.23010198e-11] [ 9.36338865e-12 -2.93129236e-14 6.23010198e-11] [-9.36338865e-12 2.93129236e-14 6.23010198e-11] 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2.93129236e-14 6.23010198e-11] [-9.36338865e-12 -2.93129236e-14 6.23010198e-11] [-9.36338865e-12 2.93129236e-14 -6.23010198e-11] [ 9.36338865e-12 -2.93129236e-14 -6.23010198e-11] [ 9.36338865e-12 2.93129236e-14 6.23010198e-11] [-9.36338865e-12 -2.93129236e-14 6.23010198e-11] [ 2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 8.71167358e-11] [ 3.50360759e-30 1.79536877e-67 5.67234577e-29] [ 4.90505063e-29 2.51351628e-66 5.67234577e-29] [ 5.60577215e-29 2.87259004e-66 -1.06356483e-29] [ 4.20432911e-29 1.07574108e-29 1.77260805e-29] [ 4.90505063e-29 -5.37870539e-30 1.41808644e-29] [-7.00721519e-30 5.37870539e-30 -1.41808644e-29] [-1.05108228e-29 5.37870539e-30 4.25425933e-29] [ 2.80288608e-29 2.15148216e-29 2.83617289e-29] [ 4.14690959e-48 1.95317179e-10 -6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 -6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 -6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 -6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 -6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 -6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 -6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 -6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 6.60370235e-11] [ 1.05546744e-48 4.97119403e-11 2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 -2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 -2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 -2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 -2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 -2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 -2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 -2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 -2.31119372e-10] [-2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 -1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 1.14524974e-10]] stress = [-3.59646650e-10 4.93900834e-10 -4.51161862e-10 0.00000000e+00 0.00000000e+00 1.62812634e-33] energy per atom = -7.615061434767524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0