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 01:40:03 -1640.465528 2.204776 BFGS: 1 01:40:04 -1643.158369 0.962345 BFGS: 2 01:40:07 -1644.127791 0.540998 BFGS: 3 01:41:41 -1644.428202 0.397230 BFGS: 4 01:43:19 -1644.569244 0.175452 BFGS: 5 01:45:26 -1644.599262 0.131308 BFGS: 6 01:46:47 -1644.617344 0.126581 BFGS: 7 01:47:38 -1644.632159 0.121348 BFGS: 8 01:49:18 -1644.655617 0.139398 BFGS: 9 01:50:44 -1644.680978 0.138968 BFGS: 10 01:51:28 -1644.703175 0.112364 BFGS: 11 01:52:33 -1644.716780 0.141183 BFGS: 12 01:52:45 -1644.726320 0.146145 BFGS: 13 01:52:51 -1644.734909 0.131005 BFGS: 14 01:52:53 -1644.742347 0.134270 BFGS: 15 01:52:54 -1644.747765 0.134044 BFGS: 16 01:52:57 -1644.751940 0.131028 BFGS: 17 01:52:58 -1644.756905 0.125605 BFGS: 18 01:53:02 -1644.763751 0.117345 BFGS: 19 01:53:04 -1644.772272 0.106707 BFGS: 20 01:53:11 -1644.780439 0.096984 BFGS: 21 01:53:13 -1644.787275 0.090080 BFGS: 22 01:53:19 -1644.792682 0.085643 BFGS: 23 01:53:24 -1644.797240 0.084356 BFGS: 24 01:53:26 -1644.800797 0.082439 BFGS: 25 01:53:28 -1644.803381 0.080047 BFGS: 26 01:53:30 -1644.805360 0.078184 BFGS: 27 01:53:41 -1644.807229 0.076861 BFGS: 28 01:53:47 -1644.809491 0.075660 BFGS: 29 01:53:58 -1644.812643 0.073846 BFGS: 30 01:54:02 -1644.817005 0.070533 BFGS: 31 01:54:04 -1644.821909 0.065431 BFGS: 32 01:54:07 -1644.826306 0.059140 BFGS: 33 01:54:08 -1644.829076 0.054310 BFGS: 34 01:54:09 -1644.831016 0.050859 BFGS: 35 01:54:10 -1644.832619 0.048137 BFGS: 36 01:54:11 -1644.834348 0.045129 BFGS: 37 01:54:12 -1644.836520 0.047048 BFGS: 38 01:54:17 -1644.839602 0.063924 BFGS: 39 01:54:18 -1644.843108 0.059714 BFGS: 40 01:54:20 -1644.846253 0.028540 BFGS: 41 01:54:21 -1644.847327 0.022912 BFGS: 42 01:54:22 -1644.847619 0.023215 BFGS: 43 01:54:24 -1644.847714 0.022930 BFGS: 44 01:54:25 -1644.847802 0.022527 BFGS: 45 01:54:26 -1644.847862 0.022237 BFGS: 46 01:54:27 -1644.847902 0.022065 BFGS: 47 01:54:28 -1644.847939 0.021918 BFGS: 48 01:54:29 -1644.847993 0.021686 BFGS: 49 01:54:30 -1644.848078 0.021276 BFGS: 50 01:54:32 -1644.848226 0.020540 BFGS: 51 01:54:34 -1644.848500 0.019185 BFGS: 52 01:54:36 -1644.849024 0.017865 BFGS: 53 01:54:37 -1644.849837 0.019941 BFGS: 54 01:54:38 -1644.850705 0.021106 BFGS: 55 01:54:41 -1644.851592 0.020933 BFGS: 56 01:54:44 -1644.852391 0.019256 BFGS: 57 01:54:46 -1644.852956 0.015205 BFGS: 58 01:54:47 -1644.853124 0.010479 BFGS: 59 01:54:50 -1644.853232 0.004492 BFGS: 60 01:54:52 -1644.853263 0.002078 BFGS: 61 01:54:53 -1644.853269 0.000537 BFGS: 62 01:54:54 -1644.853270 0.000118 BFGS: 63 01:55:00 -1644.853270 0.000022 BFGS: 64 01:55:02 -1644.853270 0.000006 BFGS: 65 01:55:05 -1644.853270 0.000001 BFGS: 66 01:55:06 -1644.853270 0.000000 BFGS: 67 01:55:07 -1644.853270 0.000000 BFGS: 68 01:55:08 -1644.853270 0.000000 BFGS: 69 01:55:12 -1644.853270 0.000000 BFGS: 70 01:55:13 -1644.853270 0.000000 BFGS: 71 01:55:14 -1644.853270 0.000000 BFGS: 72 01:55:15 -1644.853270 0.000000 BFGS: 73 01:55:17 -1644.853270 0.000000 BFGS: 74 01:55:19 -1644.853270 0.000000 BFGS: 75 01:55:21 -1644.853270 0.000000 BFGS: 76 01:55:23 -1644.853270 0.000000 BFGS: 77 01:55:25 -1644.853270 0.000000 BFGS: 78 01:55:26 -1644.853270 0.000000 BFGS: 79 01:55:37 -1644.853270 0.000000 BFGS: 80 01:55:43 -1644.853270 0.000000 BFGS: 81 01:55:44 -1644.853270 0.000000 BFGS: 82 01:55:46 -1644.853270 0.000000 BFGS: 83 01:55:48 -1644.853270 0.000000 BFGS: 84 01:55:50 -1644.853270 0.000000 BFGS: 85 01:55:51 -1644.853270 0.000000 BFGS: 86 01:55:52 -1644.853270 0.000000 BFGS: 87 01:55:53 -1644.853270 0.000000 BFGS: 88 01:55:53 -1644.853270 0.000000 BFGS: 89 01:55:55 -1644.853270 0.000000 BFGS: 90 01:55:56 -1644.853270 0.000000 BFGS: 91 01:55:57 -1644.853270 0.000000 BFGS: 92 01:55:57 -1644.853270 0.000000 BFGS: 93 01:55:58 -1644.853270 0.000000 BFGS: 94 01:55:59 -1644.853270 0.000000 BFGS: 95 01:56:00 -1644.853270 0.000000 BFGS: 96 01:56:01 -1644.853270 0.000000 BFGS: 97 01:56:03 -1644.853270 0.000000 BFGS: 98 01:56:04 -1644.853270 0.000000 BFGS: 99 01:56:05 -1644.853270 0.000000 BFGS: 100 01:56:06 -1644.853270 0.000000 BFGS: 101 01:56:07 -1644.853270 0.000000 BFGS: 102 01:56:08 -1644.853270 0.000000 BFGS: 103 01:56:10 -1644.853270 0.000000 BFGS: 104 01:56:11 -1644.853270 0.000000 BFGS: 105 01:56:11 -1644.853270 0.000000 BFGS: 106 01:56:12 -1644.853270 0.000000 BFGS: 107 01:56:13 -1644.853270 0.000000 BFGS: 108 01:56:14 -1644.853270 0.000000 BFGS: 109 01:56:15 -1644.853270 0.000000 BFGS: 110 01:56:16 -1644.853270 0.000000 BFGS: 111 01:56:17 -1644.853270 0.000000 BFGS: 112 01:56:18 -1644.853270 0.000000 BFGS: 113 01:56:19 -1644.853270 0.000000 BFGS: 114 01:56:20 -1644.853270 0.000000 BFGS: 115 01:56:21 -1644.853270 0.000000 BFGS: 116 01:56:23 -1644.853270 0.000000 BFGS: 117 01:56:24 -1644.853270 0.000000 BFGS: 118 01:56:25 -1644.853270 0.000000 BFGS: 119 01:56:26 -1644.853270 0.000000 BFGS: 120 01:56:29 -1644.853270 0.000000 BFGS: 121 01:56:30 -1644.853270 0.000000 BFGS: 122 01:56:31 -1644.853270 0.000000 BFGS: 123 01:56:32 -1644.853270 0.000000 BFGS: 124 01:56:33 -1644.853270 0.000000 BFGS: 125 01:56:34 -1644.853270 0.000000 BFGS: 126 01:56:34 -1644.853270 0.000000 BFGS: 127 01:56:35 -1644.853270 0.000000 BFGS: 128 01:56:35 -1644.853270 0.000000 BFGS: 129 01:56:36 -1644.853270 0.000000 BFGS: 130 01:56:37 -1644.853270 0.000000 BFGS: 131 01:56:38 -1644.853270 0.000000 BFGS: 132 01:56:39 -1644.853270 0.000000 BFGS: 133 01:56:40 -1644.853270 0.000000 BFGS: 134 01:56:41 -1644.853270 0.000000 BFGS: 135 01:56:41 -1644.853270 0.000000 BFGS: 136 01:56:42 -1644.853270 0.000000 BFGS: 137 01:56:42 -1644.853270 0.000000 BFGS: 138 01:56:43 -1644.853270 0.000000 BFGS: 139 01:56:44 -1644.853270 0.000000 BFGS: 140 01:56:45 -1644.853270 0.000000 BFGS: 141 01:56:46 -1644.853270 0.000000 BFGS: 142 01:56:46 -1644.853270 0.000000 BFGS: 143 01:56:47 -1644.853270 0.000000 BFGS: 144 01:56:48 -1644.853270 0.000000 BFGS: 145 01:56:48 -1644.853270 0.000000 BFGS: 146 01:56:49 -1644.853270 0.000000 BFGS: 147 01:56:51 -1644.853270 0.000000 BFGS: 148 01:56:54 -1644.853270 0.000000 BFGS: 149 01:56:58 -1644.853270 0.000000 BFGS: 150 01:57:00 -1644.853270 0.000000 BFGS: 151 01:57:00 -1644.853270 0.000000 BFGS: 152 01:57:01 -1644.853270 0.000000 BFGS: 153 01:57:02 -1644.853270 0.000000 BFGS: 154 01:57:03 -1644.853270 0.000000 BFGS: 155 01:57:03 -1644.853270 0.000000 BFGS: 156 01:57:07 -1644.853270 0.000000 BFGS: 157 01:57:10 -1644.853270 0.000000 BFGS: 158 01:57:12 -1644.853270 0.000000 BFGS: 159 01:57:13 -1644.853270 0.000000 BFGS: 160 01:57:14 -1644.853270 0.000000 BFGS: 161 01:57:18 -1644.853270 0.000000 BFGS: 162 01:57:22 -1644.853270 0.000000 BFGS: 163 01:57:35 -1644.853270 0.000000 BFGS: 164 01:57:36 -1644.853270 0.000000 BFGS: 165 01:57:49 -1644.853270 0.000000 BFGS: 166 01:58:02 -1644.853270 0.000000 BFGS: 167 01:58:05 -1644.853270 0.000000 BFGS: 168 01:58:09 -1644.853270 0.000000 BFGS: 169 01:58:15 -1644.853270 0.000000 BFGS: 170 01:58:16 -1644.853270 0.000000 BFGS: 171 01:58:33 -1644.853270 0.000000 BFGS: 172 01:58:39 -1644.853270 0.000000 BFGS: 173 01:58:47 -1644.853270 0.000000 BFGS: 174 01:58:55 -1644.853270 0.000000 BFGS: 175 01:58:59 -1644.853270 0.000000 BFGS: 176 01:59:02 -1644.853270 0.000000 BFGS: 177 01:59:15 -1644.853270 0.000000 BFGS: 178 01:59:20 -1644.853270 0.000000 BFGS: 179 01:59:21 -1644.853270 0.000000 BFGS: 180 01:59:23 -1644.853270 0.000000 BFGS: 181 01:59:24 -1644.853270 0.000000 BFGS: 182 01:59:30 -1644.853270 0.000000 BFGS: 183 01:59:33 -1644.853270 0.000000 BFGS: 184 01:59:35 -1644.853270 0.000000 BFGS: 185 01:59:36 -1644.853270 0.000000 BFGS: 186 01:59:37 -1644.853270 0.000000 BFGS: 187 01:59:37 -1644.853270 0.000000 BFGS: 188 01:59:39 -1644.853270 0.000000 BFGS: 189 01:59:39 -1644.853270 0.000000 BFGS: 190 01:59:40 -1644.853270 0.000000 BFGS: 191 01:59:41 -1644.853270 0.000000 BFGS: 192 01:59:42 -1644.853270 0.000000 BFGS: 193 01:59:44 -1644.853270 0.000000 BFGS: 194 01:59:45 -1644.853270 0.000000 BFGS: 195 01:59:46 -1644.853270 0.000000 BFGS: 196 01:59:47 -1644.853270 0.000000 BFGS: 197 01:59:47 -1644.853270 0.000000 BFGS: 198 01:59:48 -1644.853270 0.000000 BFGS: 199 01:59:48 -1644.853270 0.000000 BFGS: 200 01:59:49 -1644.853270 0.000000 BFGS: 201 01:59:50 -1644.853270 0.000000 BFGS: 202 01:59:50 -1644.853270 0.000000 BFGS: 203 01:59:52 -1644.853270 0.000000 BFGS: 204 01:59:53 -1644.853270 0.000000 BFGS: 205 02:00:03 -1644.853270 0.000000 BFGS: 206 02:00:06 -1644.853270 0.000000 BFGS: 207 02:00:07 -1644.853270 0.000000 BFGS: 208 02:00:08 -1644.853270 0.000000 BFGS: 209 02:00:09 -1644.853270 0.000000 BFGS: 210 02:00:10 -1644.853270 0.000000 BFGS: 211 02:00:10 -1644.853270 0.000000 BFGS: 212 02:00:11 -1644.853270 0.000000 BFGS: 213 02:00:12 -1644.853270 0.000000 BFGS: 214 02:00:13 -1644.853270 0.000000 BFGS: 215 02:00:15 -1644.853270 0.000000 BFGS: 216 02:00:16 -1644.853270 0.000000 BFGS: 217 02:00:17 -1644.853270 0.000000 BFGS: 218 02:00:19 -1644.853270 0.000000 BFGS: 219 02:00:21 -1644.853270 0.000000 BFGS: 220 02:00:22 -1644.853270 0.000000 BFGS: 221 02:00:24 -1644.853270 0.000000 BFGS: 222 02:00:25 -1644.853270 0.000000 BFGS: 223 02:00:32 -1644.853270 0.000000 BFGS: 224 02:00:57 -1644.853270 0.000000 BFGS: 225 02:00:59 -1644.853270 0.000000 BFGS: 226 02:01:01 -1644.853270 0.000000 BFGS: 227 02:01:03 -1644.853270 0.000000 BFGS: 228 02:01:04 -1644.853270 0.000000 BFGS: 229 02:01:05 -1644.853270 0.000000 BFGS: 230 02:01:07 -1644.853270 0.000000 BFGS: 231 02:01:09 -1644.853270 0.000000 BFGS: 232 02:01:11 -1644.853270 0.000000 BFGS: 233 02:01:17 -1644.853270 0.000000 BFGS: 234 02:01:21 -1644.853270 0.000000 BFGS: 235 02:01:29 -1644.853270 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03:16:34 -1644.853270 0.000000 BFGS: 3271 03:16:35 -1644.853270 0.000000 BFGS: 3272 03:16:36 -1644.853270 0.000000 BFGS: 3273 03:16:37 -1644.853270 0.000000 BFGS: 3274 03:16:37 -1644.853270 0.000000 BFGS: 3275 03:16:38 -1644.853270 0.000000 BFGS: 3276 03:16:40 -1644.853270 0.000000 BFGS: 3277 03:16:41 -1644.853270 0.000000 BFGS: 3278 03:16:42 -1644.853270 0.000000 BFGS: 3279 03:16:43 -1644.853270 0.000000 BFGS: 3280 03:16:43 -1644.853270 0.000000 BFGS: 3281 03:16:45 -1644.853270 0.000000 BFGS: 3282 03:16:48 -1644.853270 0.000000 BFGS: 3283 03:16:49 -1644.853270 0.000000 BFGS: 3284 03:16:52 -1644.853270 0.000000 BFGS: 3285 03:16:53 -1644.853270 0.000000 BFGS: 3286 03:16:53 -1644.853270 0.000000 BFGS: 3287 03:16:54 -1644.853270 0.000000 BFGS: 3288 03:16:54 -1644.853270 0.000000 BFGS: 3289 03:16:55 -1644.853270 0.000000 BFGS: 3290 03:16:55 -1644.853270 0.000000 BFGS: 3291 03:16:56 -1644.853270 0.000000 BFGS: 3292 03:16:56 -1644.853270 0.000000 BFGS: 3293 03:16:57 -1644.853270 0.000000 BFGS: 3294 03:16:59 -1644.853270 0.000000 BFGS: 3295 03:17:00 -1644.853270 0.000000 BFGS: 3296 03:17:02 -1644.853270 0.000000 BFGS: 3297 03:17:02 -1644.853270 0.000000 BFGS: 3298 03:17:03 -1644.853270 0.000000 BFGS: 3299 03:17:04 -1644.853270 0.000000 BFGS: 3300 03:17:05 -1644.853270 0.000000 BFGS: 3301 03:17:07 -1644.853270 0.000000 BFGS: 3302 03:17:08 -1644.853270 0.000000 BFGS: 3303 03:17:09 -1644.853270 0.000000 BFGS: 3304 03:17:10 -1644.853270 0.000000 BFGS: 3305 03:17:11 -1644.853270 0.000000 BFGS: 3306 03:17:13 -1644.853270 0.000000 BFGS: 3307 03:17:15 -1644.853270 0.000000 BFGS: 3308 03:17:16 -1644.853270 0.000000 BFGS: 3309 03:17:17 -1644.853270 0.000000 BFGS: 3310 03:17:17 -1644.853270 0.000000 BFGS: 3311 03:17:18 -1644.853270 0.000000 BFGS: 3312 03:17:19 -1644.853270 0.000000 BFGS: 3313 03:17:19 -1644.853270 0.000000 BFGS: 3314 03:17:20 -1644.853270 0.000000 BFGS: 3315 03:17:20 -1644.853270 0.000000 BFGS: 3316 03:17:21 -1644.853270 0.000000 BFGS: 3317 03:17:21 -1644.853270 0.000000 BFGS: 3318 03:17:22 -1644.853270 0.000000 BFGS: 3319 03:17:22 -1644.853270 0.000000 BFGS: 3320 03:17:22 -1644.853270 0.000000 BFGS: 3321 03:17:22 -1644.853270 0.000000 BFGS: 3322 03:17:22 -1644.853270 0.000000 BFGS: 3323 03:17:23 -1644.853270 0.000000 BFGS: 3324 03:17:23 -1644.853270 0.000000 BFGS: 3325 03:17:23 -1644.853270 0.000000 BFGS: 3326 03:17:23 -1644.853270 0.000000 BFGS: 3327 03:17:24 -1644.853270 0.000000 BFGS: 3328 03:17:24 -1644.853270 0.000000 BFGS: 3329 03:17:24 -1644.853270 0.000000 BFGS: 3330 03:17:25 -1644.853270 0.000000 BFGS: 3331 03:17:25 -1644.853270 0.000000 BFGS: 3332 03:17:25 -1644.853270 0.000000 BFGS: 3333 03:17:25 -1644.853270 0.000000 BFGS: 3334 03:17:26 -1644.853270 0.000000 BFGS: 3335 03:17:26 -1644.853270 0.000000 BFGS: 3336 03:17:26 -1644.853270 0.000000 BFGS: 3337 03:17:26 -1644.853270 0.000000 BFGS: 3338 03:17:26 -1644.853270 0.000000 BFGS: 3339 03:17:27 -1644.853270 0.000000 BFGS: 3340 03:17:27 -1644.853270 0.000000 BFGS: 3341 03:17:27 -1644.853270 0.000000 BFGS: 3342 03:17:27 -1644.853270 0.000000 BFGS: 3343 03:17:28 -1644.853270 0.000000 BFGS: 3344 03:17:28 -1644.853270 0.000000 BFGS: 3345 03:17:28 -1644.853270 0.000000 BFGS: 3346 03:17:28 -1644.853270 0.000000 Minimization converged after 3346 steps. Maximum force component: 7.308750415589621e-10 eV/Angstrom Maximum stress component: 4.938987261418721e-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 = [[1.44352763e-35 3.09003796e-01 1.16447270e-36] [1.15315962e-35 6.90996204e-01 0.00000000e+00] [8.75373939e-36 8.09003796e-01 5.00000000e-01] [1.04383830e-35 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 3.76158651e-36] [0.00000000e+00 1.01376230e-36 1.52486981e-01] [1.11717648e-37 7.70088282e-37 8.47513019e-01] [0.00000000e+00 5.00000000e-01 6.52486981e-01] [2.59756110e-37 5.00000000e-01 3.47513019e-01] [5.00000000e-01 2.29112181e-36 6.52486981e-01] [5.00000000e-01 0.00000000e+00 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4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 -4.15089100e-10 -8.70813265e-11] [-2.54095123e-12 -4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 -4.15089100e-10 8.70813265e-11] [-2.54095123e-12 4.15089100e-10 8.70813265e-11] [-2.54095123e-12 -4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 -4.15089100e-10 8.70813265e-11] [-2.54095123e-12 4.15089100e-10 8.70813265e-11] [-2.54095123e-12 -4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 -4.15089100e-10 8.70813265e-11] [-2.54095123e-12 4.15089100e-10 8.70813265e-11] [-2.54095123e-12 -4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 4.15089100e-10 -8.70813265e-11] [ 2.54095123e-12 -4.15089100e-10 8.70813265e-11] [-2.54095123e-12 4.15089100e-10 8.70813265e-11] [-4.72987025e-29 4.57189958e-29 7.09043222e-30] [ 2.80288608e-29 3.22722324e-29 -1.06356483e-29] [-9.81010126e-29 -2.42041743e-29 7.09043222e-30] [ 2.16589181e-67 -1.61361162e-29 -7.09043222e-30] [-1.12115443e-28 1.61361162e-29 7.09043222e-30] [ 9.63492088e-29 2.68935270e-30 3.54521611e-30] [ 7.53275633e-29 1.07574108e-29 -1.41808644e-29] [ 1.12115443e-28 -1.07574108e-29 -3.54521611e-30] [-2.62133654e-48 1.95292262e-10 -6.60916404e-11] [ 2.62133654e-48 -1.95292262e-10 -6.60916404e-11] [-2.62133654e-48 1.95292262e-10 6.60916404e-11] [ 2.62133654e-48 -1.95292262e-10 6.60916404e-11] [-2.62133654e-48 1.95292262e-10 -6.60916404e-11] [ 2.62133654e-48 -1.95292262e-10 -6.60916404e-11] [-2.62133654e-48 1.95292262e-10 6.60916404e-11] [ 2.62133654e-48 -1.95292262e-10 6.60916404e-11] [-2.62133654e-48 1.95292262e-10 -6.60916404e-11] [ 2.62133654e-48 -1.95292262e-10 -6.60916404e-11] [-2.62133654e-48 1.95292262e-10 6.60916404e-11] [ 2.62133654e-48 -1.95292262e-10 6.60916404e-11] [-2.62133654e-48 1.95292262e-10 -6.60916404e-11] [ 2.62133654e-48 -1.95292262e-10 -6.60916404e-11] [-2.62133654e-48 1.95292262e-10 6.60916404e-11] [ 2.62133654e-48 -1.95292262e-10 6.60916404e-11] [-6.67187786e-49 4.97061745e-11 2.31228225e-10] [ 6.67187786e-49 -4.97061745e-11 2.31228225e-10] [-6.67187786e-49 4.97061745e-11 -2.31228225e-10] [ 6.67187786e-49 -4.97061745e-11 -2.31228225e-10] [-6.67187786e-49 4.97061745e-11 2.31228225e-10] [ 6.67187786e-49 -4.97061745e-11 2.31228225e-10] [-6.67187786e-49 4.97061745e-11 -2.31228225e-10] [ 6.67187786e-49 -4.97061745e-11 -2.31228225e-10] [-6.67187786e-49 4.97061745e-11 2.31228225e-10] [ 6.67187786e-49 -4.97061745e-11 2.31228225e-10] [-6.67187786e-49 4.97061745e-11 -2.31228225e-10] [ 6.67187786e-49 -4.97061745e-11 -2.31228225e-10] [-6.67187786e-49 4.97061745e-11 2.31228225e-10] [ 6.67187786e-49 -4.97061745e-11 2.31228225e-10] [-6.67187786e-49 4.97061745e-11 -2.31228225e-10] [ 6.67187786e-49 -4.97061745e-11 -2.31228225e-10] [-2.06462453e-11 -4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 -4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 -4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 -4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 -4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 -4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 -4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 -4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 4.76866819e-11 -1.14526726e-10] [ 2.06462453e-11 4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 -4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 -4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 -4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 -4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 -4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 -4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 -4.76866819e-11 -1.14526726e-10] [-2.06462453e-11 4.76866819e-11 1.14526726e-10] [ 2.06462453e-11 -4.76866819e-11 1.14526726e-10]] stress = [-3.59643841e-10 4.93898726e-10 -4.51160195e-10 0.00000000e+00 0.00000000e+00 4.07031584e-34] energy per atom = -7.615061434767521 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0