element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_mC120_15_c3ef_9f_3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'y4', '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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9082', '1.735358', '3.0234214', '108.6507', '0.40655578', '0.078627508', '0.75590335', '0.23683671', '0.91400252', '8.2178727e-05', '0.56889531', '0.96841358', '0.37484754', '0.23610187', '0.082546011', '0.37631899', '0.14418434', '0.7646386', '0.05251622', '0.20231456', '0.89935818', '0.30638954', '0.57221105', '0.19244397', '0.37384806', '0.1064571', '0.079799042', '0.056433313', '0.26039576', '0.077687961', '0.20195344', '0.29228968', '0.76203915', '0.19736748', '0.35395104', '0.90435927', '0.45189388', '0.33211242', '0.21099019', '0.37504687', '0.28501838', '0.079574951', '0.12787147', '0.3298942', '0.95267044', '0.37779713'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.65655578 0.25 ] [0. 0.32862751 0.25 ] [0. 0.00590335 0.25 ] [0.51324547 0.16400252 0.49991782] [0.55595223 0.21841358 0.12515246] [0.39021712 0.83254601 0.12368101] [0.65833188 0.0146386 0.44748378] [0.85407498 0.14935818 0.19361046] [0.05163701 0.94244397 0.12615194] [0.19997621 0.82979904 0.44356669] [0.19155768 0.82768796 0.29804656] [0.6550778 0.01203915 0.30263252] [0.84794284 0.15435927 0.04810612] [0.29293445 0.96099019 0.12495313] [0.09285309 0.82957495 0.37212853] [0.79790293 0.20267044 0.12220287]] spacegroup = 15 cell = [[6.9082, 0, 0], [0, 11.9882, 0], [0.22876416524703, 0, 19.789577806681]] ========================================= Step Time Energy fmax BFGS: 0 10:48:41 -800.884738 18.9738 BFGS: 1 10:48:42 -799.966964 3.4618 BFGS: 2 10:48:43 -801.089320 2.5474 BFGS: 3 10:48:44 -801.754904 1.9210 BFGS: 4 10:48:44 -802.380385 1.8955 BFGS: 5 10:48:45 -802.699324 0.9615 BFGS: 6 10:48:45 -802.378214 10.1116 BFGS: 7 10:48:46 -802.887139 0.9385 BFGS: 8 10:48:46 -802.936675 0.5752 BFGS: 9 10:48:46 -802.960051 0.5294 BFGS: 10 10:48:47 -803.005312 0.6564 BFGS: 11 10:48:47 -803.046568 1.0961 BFGS: 12 10:48:48 -803.101272 1.2471 BFGS: 13 10:48:48 -803.153332 1.1418 BFGS: 14 10:48:49 -803.200012 0.9750 BFGS: 15 10:48:49 -803.241916 0.7955 BFGS: 16 10:48:50 -803.280208 0.6228 BFGS: 17 10:48:50 -803.316041 0.4632 BFGS: 18 10:48:51 -803.350345 0.4756 BFGS: 19 10:48:52 -803.383766 0.4856 BFGS: 20 10:48:52 -803.416748 0.4929 BFGS: 21 10:48:53 -803.449559 0.4989 BFGS: 22 10:48:53 -803.482343 0.5073 BFGS: 23 10:48:53 -803.515202 0.5135 BFGS: 24 10:48:53 -803.548814 0.5176 BFGS: 25 10:48:54 -803.581461 0.5206 BFGS: 26 10:48:54 -803.614347 0.5222 BFGS: 27 10:48:54 -803.647354 0.5226 BFGS: 28 10:48:54 -803.680415 0.5217 BFGS: 29 10:48:55 -803.713481 0.5324 BFGS: 30 10:48:55 -803.746510 0.5686 BFGS: 31 10:48:55 -803.779469 0.6003 BFGS: 32 10:48:55 -803.812327 0.6280 BFGS: 33 10:48:56 -803.845060 0.6521 BFGS: 34 10:48:56 -803.877644 0.6728 BFGS: 35 10:48:56 -803.910061 0.6905 BFGS: 36 10:48:57 -803.942287 0.7053 BFGS: 37 10:48:57 -803.974308 0.7174 BFGS: 38 10:48:58 -804.006091 0.7269 BFGS: 39 10:48:59 -804.037687 0.7330 BFGS: 40 10:48:59 -804.069005 0.7383 BFGS: 41 10:49:00 -804.100052 0.7414 BFGS: 42 10:49:00 -804.130801 0.7422 BFGS: 43 10:49:01 -804.161175 0.7400 BFGS: 44 10:49:01 -804.191265 0.7370 BFGS: 45 10:49:02 -804.221053 0.7322 BFGS: 46 10:49:03 -804.250519 0.7258 BFGS: 47 10:49:03 -804.279648 0.7178 BFGS: 48 10:49:04 -804.308423 0.7083 BFGS: 49 10:49:05 -804.336828 0.6971 BFGS: 50 10:49:05 -804.364845 0.6845 BFGS: 51 10:49:06 -804.392455 0.6705 BFGS: 52 10:49:06 -804.419641 0.6551 BFGS: 53 10:49:07 -804.446383 0.6384 BFGS: 54 10:49:07 -804.472663 0.6204 BFGS: 55 10:49:08 -804.498460 0.6012 BFGS: 56 10:49:09 -804.523755 0.5809 BFGS: 57 10:49:09 -804.548530 0.5596 BFGS: 58 10:49:10 -804.572766 0.5373 BFGS: 59 10:49:10 -804.596443 0.5141 BFGS: 60 10:49:11 -804.619571 0.4901 BFGS: 61 10:49:11 -804.641874 0.4618 BFGS: 62 10:49:12 -804.663636 0.4380 BFGS: 63 10:49:12 -804.684783 0.4132 BFGS: 64 10:49:12 -804.705300 0.3877 BFGS: 65 10:49:13 -804.725180 0.3618 BFGS: 66 10:49:13 -804.744413 0.3353 BFGS: 67 10:49:14 -804.763022 0.3085 BFGS: 68 10:49:14 -804.780725 0.2894 BFGS: 69 10:49:15 -804.797770 0.2886 BFGS: 70 10:49:16 -804.814169 0.2963 BFGS: 71 10:49:16 -804.829893 0.3040 BFGS: 72 10:49:17 -804.844946 0.3118 BFGS: 73 10:49:17 -804.859333 0.3195 BFGS: 74 10:49:18 -804.873063 0.3273 BFGS: 75 10:49:18 -804.886151 0.3350 BFGS: 76 10:49:19 -804.898617 0.3427 BFGS: 77 10:49:19 -804.910485 0.3504 BFGS: 78 10:49:20 -804.921788 0.3580 BFGS: 79 10:49:20 -804.932568 0.3655 BFGS: 80 10:49:21 -804.942882 0.3730 BFGS: 81 10:49:21 -804.952801 0.3804 BFGS: 82 10:49:21 -804.962419 0.3876 BFGS: 83 10:49:22 -804.971859 0.3947 BFGS: 84 10:49:23 -804.981408 0.4032 BFGS: 85 10:49:23 -804.991230 0.4092 BFGS: 86 10:49:24 -805.001480 0.4152 BFGS: 87 10:49:24 -805.012564 0.4209 BFGS: 88 10:49:25 -805.025095 0.4257 BFGS: 89 10:49:25 -805.037613 0.4287 BFGS: 90 10:49:26 -805.050186 0.4297 BFGS: 91 10:49:26 -805.063109 0.4289 BFGS: 92 10:49:27 -805.076500 0.4264 BFGS: 93 10:49:28 -805.090371 0.4224 BFGS: 94 10:49:28 -805.104665 0.4170 BFGS: 95 10:49:29 -805.121795 0.4103 BFGS: 96 10:49:29 -805.143543 0.4050 BFGS: 97 10:49:30 -805.163417 0.3945 BFGS: 98 10:49:30 -805.181566 0.3844 BFGS: 99 10:49:31 -805.198227 0.3738 BFGS: 100 10:49:31 -805.118217 0.3795 BFGS: 101 10:49:32 -805.132697 0.3697 BFGS: 102 10:49:32 -805.051273 0.3768 BFGS: 103 10:49:33 -805.064362 0.3651 BFGS: 104 10:49:33 -805.077198 0.3556 BFGS: 105 10:49:34 -804.994453 0.3636 BFGS: 106 10:49:34 -805.006922 0.3546 BFGS: 107 10:49:35 -805.019417 0.3458 BFGS: 108 10:49:36 -805.031971 0.3371 BFGS: 109 10:49:36 -805.044608 0.3287 BFGS: 110 10:49:37 -805.057338 0.3204 BFGS: 111 10:49:37 -805.070161 0.3124 BFGS: 112 10:49:38 -805.083072 0.3046 BFGS: 113 10:49:38 -805.096000 0.2957 BFGS: 114 10:49:39 -805.109044 0.2885 BFGS: 115 10:49:39 -805.122109 0.2815 BFGS: 116 10:49:39 -805.135194 0.2872 BFGS: 117 10:49:40 -805.148281 0.2923 BFGS: 118 10:49:40 -805.161353 0.2967 BFGS: 119 10:49:41 -805.174395 0.3005 BFGS: 120 10:49:41 -805.187391 0.3037 BFGS: 121 10:49:42 -805.200326 0.3063 BFGS: 122 10:49:42 -805.213190 0.3084 BFGS: 123 10:49:42 -805.225970 0.3099 BFGS: 124 10:49:43 -805.238657 0.3110 BFGS: 125 10:49:43 -805.251242 0.3115 BFGS: 126 10:49:44 -805.263717 0.3116 BFGS: 127 10:49:44 -805.276106 0.3112 BFGS: 128 10:49:45 -805.288370 0.3106 BFGS: 129 10:49:45 -805.300447 0.3095 BFGS: 130 10:49:46 -805.312381 0.3079 BFGS: 131 10:49:46 -805.324178 0.3060 BFGS: 132 10:49:47 -805.335786 0.3037 BFGS: 133 10:49:47 -805.347387 0.3009 BFGS: 134 10:49:48 -805.358831 0.2977 BFGS: 135 10:49:48 -805.370118 0.2942 BFGS: 136 10:49:49 -805.381255 0.2903 BFGS: 137 10:49:49 -805.392240 0.2860 BFGS: 138 10:49:49 -805.403074 0.2815 BFGS: 139 10:49:50 -805.413757 0.2765 BFGS: 140 10:49:50 -805.424286 0.2712 BFGS: 141 10:49:51 -805.434662 0.2656 BFGS: 142 10:49:51 -805.444882 0.2597 BFGS: 143 10:49:52 -805.454945 0.2534 BFGS: 144 10:49:52 -805.464849 0.2468 BFGS: 145 10:49:53 -805.474592 0.2399 BFGS: 146 10:49:53 -805.484172 0.2327 BFGS: 147 10:49:54 -805.493586 0.2287 BFGS: 148 10:49:54 -805.502832 0.2244 BFGS: 149 10:49:54 -805.511906 0.2196 BFGS: 150 10:49:55 -805.520806 0.2144 BFGS: 151 10:49:55 -805.529529 0.2087 BFGS: 152 10:49:56 -805.538070 0.2024 BFGS: 153 10:49:56 -805.546425 0.1957 BFGS: 154 10:49:56 -805.554591 0.1885 BFGS: 155 10:49:57 -805.562564 0.1808 BFGS: 156 10:49:57 -805.570337 0.1727 BFGS: 157 10:49:58 -805.577931 0.1639 BFGS: 158 10:49:58 -805.585526 0.1619 BFGS: 159 10:49:58 -805.592948 0.1451 BFGS: 160 10:49:58 -805.600097 0.1336 BFGS: 161 10:49:58 -805.606978 0.1216 BFGS: 162 10:49:59 -805.613590 0.1095 BFGS: 163 10:49:59 -805.619931 0.0971 BFGS: 164 10:50:00 -805.625994 0.0842 BFGS: 165 10:50:00 -805.631774 0.0762 BFGS: 166 10:50:01 -805.637266 0.0690 BFGS: 167 10:50:01 -805.642464 0.0654 BFGS: 168 10:50:01 -805.647364 0.0615 BFGS: 169 10:50:02 -805.651967 0.0572 BFGS: 170 10:50:02 -805.656287 0.0520 BFGS: 171 10:50:03 -805.660368 0.0637 BFGS: 172 10:50:03 -805.664245 0.0844 BFGS: 173 10:50:04 -805.666876 0.0851 BFGS: 174 10:50:04 -805.670566 0.0744 BFGS: 175 10:50:05 -805.672932 0.0627 BFGS: 176 10:50:05 -805.674611 0.0513 BFGS: 177 10:50:05 -805.675548 0.0442 BFGS: 178 10:50:06 -805.675902 0.0258 BFGS: 179 10:50:06 -805.676133 0.0170 BFGS: 180 10:50:07 -805.676464 0.0128 BFGS: 181 10:50:07 -805.676744 0.0114 BFGS: 182 10:50:07 -805.676873 0.0084 BFGS: 183 10:50:07 -805.676976 0.0078 BFGS: 184 10:50:08 -805.677111 0.0067 BFGS: 185 10:50:08 -805.677342 0.0069 BFGS: 186 10:50:09 -805.677590 0.0073 BFGS: 187 10:50:09 -805.677769 0.0098 BFGS: 188 10:50:10 -805.677889 0.0108 BFGS: 189 10:50:10 -805.678014 0.0087 BFGS: 190 10:50:10 -805.678147 0.0091 BFGS: 191 10:50:11 -805.678242 0.0091 BFGS: 192 10:50:11 -805.678274 0.0110 BFGS: 193 10:50:12 -805.678261 0.0139 BFGS: 194 10:50:12 -805.678215 0.0142 BFGS: 195 10:50:13 -805.678142 0.0127 BFGS: 196 10:50:13 -805.678073 0.0106 BFGS: 197 10:50:14 -805.678034 0.0081 BFGS: 198 10:50:14 -805.678020 0.0062 BFGS: 199 10:50:15 -805.678028 0.0064 BFGS: 200 10:50:15 -805.678049 0.0069 BFGS: 201 10:50:16 -805.678078 0.0057 BFGS: 202 10:50:16 -805.678110 0.0047 BFGS: 203 10:50:17 -805.678142 0.0046 BFGS: 204 10:50:17 -805.678168 0.0045 BFGS: 205 10:50:18 -805.678183 0.0045 BFGS: 206 10:50:18 -805.678195 0.0045 BFGS: 207 10:50:19 -805.678208 0.0044 BFGS: 208 10:50:19 -805.678221 0.0044 BFGS: 209 10:50:20 -805.678231 0.0044 BFGS: 210 10:50:20 -805.678240 0.0043 BFGS: 211 10:50:21 -805.678252 0.0043 BFGS: 212 10:50:21 -805.678273 0.0042 BFGS: 213 10:50:22 -805.678307 0.0050 BFGS: 214 10:50:22 -805.678350 0.0062 BFGS: 215 10:50:22 -805.678397 0.0060 BFGS: 216 10:50:23 -805.678445 0.0052 BFGS: 217 10:50:23 -805.678494 0.0058 BFGS: 218 10:50:23 -805.678535 0.0061 BFGS: 219 10:50:24 -805.678563 0.0063 BFGS: 220 10:50:24 -805.678585 0.0085 BFGS: 221 10:50:24 -805.678610 0.0084 BFGS: 222 10:50:25 -805.678640 0.0054 BFGS: 223 10:50:25 -805.678666 0.0021 BFGS: 224 10:50:26 -805.678685 0.0021 BFGS: 225 10:50:26 -805.678701 0.0024 BFGS: 226 10:50:26 -805.678716 0.0027 BFGS: 227 10:50:27 -805.678722 0.0018 BFGS: 228 10:50:27 -805.678721 0.0008 BFGS: 229 10:50:28 -805.678717 0.0005 BFGS: 230 10:50:28 -805.678713 0.0005 BFGS: 231 10:50:28 -805.678708 0.0006 BFGS: 232 10:50:29 -805.678707 0.0005 BFGS: 233 10:50:29 -805.678707 0.0006 BFGS: 234 10:50:29 -805.678708 0.0005 BFGS: 235 10:50:30 -805.678710 0.0005 BFGS: 236 10:50:30 -805.678711 0.0005 BFGS: 237 10:50:31 -805.678711 0.0005 BFGS: 238 10:50:31 -805.678711 0.0005 BFGS: 239 10:50:31 -805.678710 0.0005 BFGS: 240 10:50:32 -805.678710 0.0005 BFGS: 241 10:50:32 -805.678710 0.0004 BFGS: 242 10:50:33 -805.678710 0.0004 BFGS: 243 10:50:33 -805.678711 0.0004 BFGS: 244 10:50:33 -805.678712 0.0005 BFGS: 245 10:50:34 -805.678713 0.0005 BFGS: 246 10:50:34 -805.678714 0.0005 BFGS: 247 10:50:35 -805.678714 0.0006 BFGS: 248 10:50:35 -805.678715 0.0007 BFGS: 249 10:50:36 -805.678715 0.0007 BFGS: 250 10:50:36 -805.678714 0.0005 BFGS: 251 10:50:36 -805.678713 0.0005 BFGS: 252 10:50:37 -805.678713 0.0008 BFGS: 253 10:50:37 -805.678711 0.0011 BFGS: 254 10:50:38 -805.678710 0.0012 BFGS: 255 10:50:38 -805.678709 0.0009 BFGS: 256 10:50:39 -805.678709 0.0005 BFGS: 257 10:50:39 -805.678710 0.0005 BFGS: 258 10:50:39 -805.678712 0.0005 BFGS: 259 10:50:40 -805.678714 0.0006 BFGS: 260 10:50:40 -805.678716 0.0005 BFGS: 261 10:50:40 -805.678715 0.0004 BFGS: 262 10:50:40 -805.678714 0.0005 BFGS: 263 10:50:41 -805.678712 0.0005 BFGS: 264 10:50:41 -805.678710 0.0002 BFGS: 265 10:50:41 -805.678709 0.0002 BFGS: 266 10:50:42 -805.678710 0.0002 BFGS: 267 10:50:42 -805.678710 0.0002 BFGS: 268 10:50:43 -805.678711 0.0002 BFGS: 269 10:50:43 -805.678711 0.0001 BFGS: 270 10:50:43 -805.678711 0.0000 BFGS: 271 10:50:44 -805.678710 0.0000 BFGS: 272 10:50:44 -805.678710 0.0000 BFGS: 273 10:50:44 -805.678710 0.0000 BFGS: 274 10:50:45 -805.678710 0.0000 BFGS: 275 10:50:45 -805.678710 0.0000 BFGS: 276 10:50:46 -805.678710 0.0000 BFGS: 277 10:50:46 -805.678710 0.0000 BFGS: 278 10:50:46 -805.678710 0.0000 BFGS: 279 10:50:47 -805.678710 0.0000 BFGS: 280 10:50:47 -805.678710 0.0000 BFGS: 281 10:50:47 -805.678710 0.0000 BFGS: 282 10:50:48 -805.678710 0.0000 BFGS: 283 10:50:48 -805.678710 0.0000 BFGS: 284 10:50:49 -805.678710 0.0000 BFGS: 285 10:50:49 -805.678710 0.0000 BFGS: 286 10:50:49 -805.678710 0.0000 BFGS: 287 10:50:50 -805.678710 0.0000 BFGS: 288 10:50:50 -805.678710 0.0000 BFGS: 289 10:50:51 -805.678710 0.0000 BFGS: 290 10:50:51 -805.678710 0.0000 BFGS: 291 10:50:51 -805.678710 0.0000 BFGS: 292 10:50:52 -805.678710 0.0000 BFGS: 293 10:50:52 -805.678710 0.0000 BFGS: 294 10:50:52 -805.678710 0.0000 BFGS: 295 10:50:52 -805.678710 0.0000 BFGS: 296 10:50:53 -805.678710 0.0000 BFGS: 297 10:50:53 -805.678710 0.0000 BFGS: 298 10:50:53 -805.678710 0.0000 BFGS: 299 10:50:54 -805.678710 0.0000 BFGS: 300 10:50:54 -805.678710 0.0000 BFGS: 301 10:50:54 -805.678710 0.0000 BFGS: 302 10:50:55 -805.678710 0.0000 BFGS: 303 10:50:55 -805.678710 0.0000 BFGS: 304 10:50:55 -805.678710 0.0000 BFGS: 305 10:50:56 -805.678710 0.0000 BFGS: 306 10:50:56 -805.678710 0.0000 BFGS: 307 10:50:56 -805.678710 0.0000 BFGS: 308 10:50:57 -805.678710 0.0000 BFGS: 309 10:50:57 -805.678710 0.0000 BFGS: 310 10:50:57 -805.678710 0.0000 BFGS: 311 10:50:58 -805.678710 0.0000 BFGS: 312 10:50:58 -805.678710 0.0000 Minimization converged after 312 steps. Maximum force component: 7.95044190038549e-09 eV/Angstrom Maximum stress component: 2.2486084505505135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 8.06815257e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.68784120e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.64698582e-01 2.50000000e-01] [5.00000000e-01 1.64698582e-01 2.50000000e-01] [0.00000000e+00 3.35301418e-01 7.50000000e-01] [5.00000000e-01 8.35301418e-01 7.50000000e-01] [0.00000000e+00 3.33624875e-01 2.50000000e-01] [5.00000000e-01 8.33624875e-01 2.50000000e-01] [0.00000000e+00 6.66375125e-01 7.50000000e-01] [5.00000000e-01 1.66375125e-01 7.50000000e-01] [0.00000000e+00 3.37416521e-03 2.50000000e-01] [5.00000000e-01 5.03374165e-01 2.50000000e-01] [0.00000000e+00 9.96625835e-01 7.50000000e-01] [5.00000000e-01 4.96625835e-01 7.50000000e-01] [5.04326216e-01 1.65736634e-01 5.00069075e-01] [4.95673784e-01 1.65736634e-01 9.99930925e-01] [4.32621626e-03 6.65736634e-01 5.00069075e-01] [9.95673784e-01 6.65736634e-01 9.99930925e-01] [4.95673784e-01 8.34263366e-01 4.99930925e-01] [5.04326216e-01 8.34263366e-01 6.90752415e-05] [9.95673784e-01 3.34263366e-01 4.99930925e-01] [4.32621626e-03 3.34263366e-01 6.90752415e-05] [5.54170195e-01 2.19120233e-01 1.24865996e-01] [4.45829805e-01 2.19120233e-01 3.75134004e-01] [5.41701949e-02 7.19120233e-01 1.24865996e-01] [9.45829805e-01 7.19120233e-01 3.75134004e-01] [4.45829805e-01 7.80879767e-01 8.75134004e-01] [5.54170195e-01 7.80879767e-01 6.24865996e-01] [9.45829805e-01 2.80879767e-01 8.75134004e-01] [5.41701949e-02 2.80879767e-01 6.24865996e-01] [3.95409596e-01 8.34323536e-01 1.25406966e-01] [6.04590404e-01 8.34323536e-01 3.74593034e-01] [8.95409596e-01 3.34323536e-01 1.25406966e-01] [1.04590404e-01 3.34323536e-01 3.74593034e-01] [6.04590404e-01 1.65676464e-01 8.74593034e-01] [3.95409596e-01 1.65676464e-01 6.25406966e-01] [1.04590404e-01 6.65676464e-01 8.74593034e-01] [8.95409596e-01 6.65676464e-01 6.25406966e-01] [6.49001974e-01 2.23947677e-02 4.46017690e-01] [3.50998026e-01 2.23947677e-02 5.39823100e-02] [1.49001974e-01 5.22394768e-01 4.46017690e-01] [8.50998026e-01 5.22394768e-01 5.39823100e-02] [3.50998026e-01 9.77605232e-01 5.53982310e-01] [6.49001974e-01 9.77605232e-01 9.46017690e-01] [8.50998026e-01 4.77605232e-01 5.53982310e-01] [1.49001974e-01 4.77605232e-01 9.46017690e-01] [8.59943032e-01 1.44863794e-01 1.92542056e-01] [1.40056968e-01 1.44863794e-01 3.07457944e-01] [3.59943032e-01 6.44863794e-01 1.92542056e-01] [6.40056968e-01 6.44863794e-01 3.07457944e-01] [1.40056968e-01 8.55136206e-01 8.07457944e-01] [8.59943032e-01 8.55136206e-01 6.92542056e-01] [6.40056968e-01 3.55136206e-01 8.07457944e-01] [3.59943032e-01 3.55136206e-01 6.92542056e-01] [5.09204463e-02 9.47270021e-01 1.24739835e-01] [9.49079554e-01 9.47270021e-01 3.75260165e-01] [5.50920446e-01 4.47270021e-01 1.24739835e-01] [4.49079554e-01 4.47270021e-01 3.75260165e-01] [9.49079554e-01 5.27299791e-02 8.75260165e-01] [5.09204463e-02 5.27299791e-02 6.24739835e-01] [4.49079554e-01 5.52729979e-01 8.75260165e-01] [5.50920446e-01 5.52729979e-01 6.24739835e-01] [2.13340069e-01 8.33202824e-01 4.42467141e-01] [7.86659931e-01 8.33202824e-01 5.75328587e-02] [7.13340069e-01 3.33202824e-01 4.42467141e-01] [2.86659931e-01 3.33202824e-01 5.75328587e-02] [7.86659931e-01 1.66797176e-01 5.57532859e-01] [2.13340069e-01 1.66797176e-01 9.42467141e-01] [2.86659931e-01 6.66797176e-01 5.57532859e-01] [7.13340069e-01 6.66797176e-01 9.42467141e-01] [1.95238567e-01 8.31373163e-01 2.98578946e-01] [8.04761433e-01 8.31373163e-01 2.01421054e-01] [6.95238567e-01 3.31373163e-01 2.98578946e-01] [3.04761433e-01 3.31373163e-01 2.01421054e-01] [8.04761433e-01 1.68626837e-01 7.01421054e-01] [1.95238567e-01 1.68626837e-01 7.98578946e-01] [3.04761433e-01 6.68626837e-01 7.01421054e-01] [6.95238567e-01 6.68626837e-01 7.98578946e-01] [6.45950814e-01 2.18387111e-02 3.04094166e-01] [3.54049186e-01 2.18387111e-02 1.95905834e-01] [1.45950814e-01 5.21838711e-01 3.04094166e-01] [8.54049186e-01 5.21838711e-01 1.95905834e-01] [3.54049186e-01 9.78161289e-01 6.95905834e-01] [6.45950814e-01 9.78161289e-01 8.04094166e-01] [8.54049186e-01 4.78161289e-01 6.95905834e-01] [1.45950814e-01 4.78161289e-01 8.04094166e-01] [8.50050542e-01 1.53162000e-01 4.86014538e-02] [1.49949458e-01 1.53162000e-01 4.51398546e-01] [3.50050542e-01 6.53162000e-01 4.86014538e-02] [6.49949458e-01 6.53162000e-01 4.51398546e-01] [1.49949458e-01 8.46838000e-01 9.51398546e-01] [8.50050542e-01 8.46838000e-01 5.48601454e-01] [6.49949458e-01 3.46838000e-01 9.51398546e-01] [3.50050542e-01 3.46838000e-01 5.48601454e-01] [3.01177202e-01 9.69941673e-01 1.24986227e-01] [6.98822798e-01 9.69941673e-01 3.75013773e-01] [8.01177202e-01 4.69941673e-01 1.24986227e-01] [1.98822798e-01 4.69941673e-01 3.75013773e-01] [6.98822798e-01 3.00583269e-02 8.75013773e-01] [3.01177202e-01 3.00583269e-02 6.24986227e-01] [1.98822798e-01 5.30058327e-01 8.75013773e-01] [8.01177202e-01 5.30058327e-01 6.24986227e-01] [1.04839294e-01 8.32377353e-01 3.72040925e-01] [8.95160706e-01 8.32377353e-01 1.27959075e-01] [6.04839294e-01 3.32377353e-01 3.72040925e-01] [3.95160706e-01 3.32377353e-01 1.27959075e-01] [8.95160706e-01 1.67622647e-01 6.27959075e-01] [1.04839294e-01 1.67622647e-01 8.72040925e-01] [3.95160706e-01 6.67622647e-01 6.27959075e-01] [6.04839294e-01 6.67622647e-01 8.72040925e-01] [8.04056954e-01 1.98225101e-01 1.22042768e-01] [1.95943046e-01 1.98225101e-01 3.77957232e-01] [3.04056954e-01 6.98225101e-01 1.22042768e-01] [6.95943046e-01 6.98225101e-01 3.77957232e-01] [1.95943046e-01 8.01774899e-01 8.77957232e-01] [8.04056954e-01 8.01774899e-01 6.22042768e-01] [6.95943046e-01 3.01774899e-01 8.77957232e-01] [3.04056954e-01 3.01774899e-01 6.22042768e-01]] cellpar = Cell([[6.613389275849023, 2.2550231744397267e-19, -0.037322232631369995], [3.300257093392754e-19, 11.457968414448512, 9.167069586020313e-18], [0.11088065522617177, 1.4365810473616547e-17, 20.554903704837727]]) 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] [-6.05921661e-27 6.35550726e-09 -1.69980154e-23] [-9.15352696e-26 6.35550726e-09 -1.69975330e-23] [ 6.05921661e-27 -6.35550726e-09 1.69980154e-23] [ 9.15352696e-26 -6.35550726e-09 1.69975330e-23] [ 1.70869580e-25 -2.86517046e-09 -3.25706723e-27] [-8.25259662e-29 -2.86517046e-09 -2.29231012e-27] [-1.70869580e-25 2.86517046e-09 3.25706723e-27] [ 8.25259662e-29 2.86517046e-09 2.29231012e-27] [-8.56722419e-26 -6.81136648e-09 -4.96712770e-27] [-7.94299666e-26 -6.81136648e-09 1.69981331e-23] [ 8.56722419e-26 6.81136648e-09 4.96712770e-27] [ 7.94299666e-26 6.81136648e-09 -1.69981331e-23] [-3.25569898e-09 1.98674594e-09 7.95044190e-09] [ 3.25569898e-09 1.98674594e-09 -7.95044190e-09] [-3.25569898e-09 1.98674594e-09 7.95044190e-09] [ 3.25569898e-09 1.98674594e-09 -7.95044190e-09] [ 3.25569898e-09 -1.98674594e-09 -7.95044190e-09] [-3.25569898e-09 -1.98674594e-09 7.95044190e-09] [ 3.25569898e-09 -1.98674594e-09 -7.95044190e-09] [-3.25569898e-09 -1.98674594e-09 7.95044190e-09] [-1.78034114e-09 -1.91541468e-09 -3.72461886e-09] [ 1.78034114e-09 -1.91541468e-09 3.72461886e-09] [-1.78034114e-09 -1.91541468e-09 -3.72461886e-09] [ 1.78034114e-09 -1.91541468e-09 3.72461886e-09] [ 1.78034114e-09 1.91541468e-09 3.72461886e-09] [-1.78034114e-09 1.91541468e-09 -3.72461886e-09] [ 1.78034114e-09 1.91541468e-09 3.72461886e-09] [-1.78034114e-09 1.91541468e-09 -3.72461886e-09] [-2.99663825e-09 -2.08312882e-09 -4.64875838e-10] [ 2.99663825e-09 -2.08312882e-09 4.64875838e-10] [-2.99663825e-09 -2.08312882e-09 -4.64875838e-10] [ 2.99663825e-09 -2.08312882e-09 4.64875838e-10] [ 2.99663825e-09 2.08312882e-09 4.64875838e-10] [-2.99663825e-09 2.08312882e-09 -4.64875838e-10] [ 2.99663825e-09 2.08312882e-09 4.64875838e-10] [-2.99663825e-09 2.08312882e-09 -4.64875838e-10] [ 6.80936459e-10 1.97743148e-09 4.03016239e-09] [-6.80936459e-10 1.97743148e-09 -4.03016239e-09] [ 6.80936459e-10 1.97743148e-09 4.03016239e-09] [-6.80936459e-10 1.97743148e-09 -4.03016239e-09] [-6.80936459e-10 -1.97743148e-09 -4.03016239e-09] [ 6.80936459e-10 -1.97743148e-09 4.03016239e-09] [-6.80936459e-10 -1.97743148e-09 -4.03016239e-09] [ 6.80936459e-10 -1.97743148e-09 4.03016239e-09] [ 2.99575433e-09 8.70365199e-10 2.61281171e-09] [-2.99575433e-09 8.70365199e-10 -2.61281171e-09] [ 2.99575433e-09 8.70365199e-10 2.61281171e-09] [-2.99575433e-09 8.70365199e-10 -2.61281171e-09] [-2.99575433e-09 -8.70365199e-10 -2.61281171e-09] [ 2.99575433e-09 -8.70365199e-10 2.61281171e-09] [-2.99575433e-09 -8.70365199e-10 -2.61281171e-09] [ 2.99575433e-09 -8.70365199e-10 2.61281171e-09] [-1.33455434e-09 2.81151301e-09 -3.52782467e-10] [ 1.33455434e-09 2.81151301e-09 3.52782467e-10] [-1.33455434e-09 2.81151301e-09 -3.52782467e-10] [ 1.33455434e-09 2.81151301e-09 3.52782467e-10] [ 1.33455434e-09 -2.81151301e-09 3.52782467e-10] [-1.33455434e-09 -2.81151301e-09 -3.52782467e-10] [ 1.33455434e-09 -2.81151301e-09 3.52782467e-10] [-1.33455434e-09 -2.81151301e-09 -3.52782467e-10] [ 1.11897397e-09 1.61006976e-09 -2.79457701e-10] [-1.11897397e-09 1.61006976e-09 2.79457701e-10] [ 1.11897397e-09 1.61006976e-09 -2.79457701e-10] [-1.11897397e-09 1.61006976e-09 2.79457701e-10] [-1.11897397e-09 -1.61006976e-09 2.79457701e-10] [ 1.11897397e-09 -1.61006976e-09 -2.79457701e-10] [-1.11897397e-09 -1.61006976e-09 2.79457701e-10] [ 1.11897397e-09 -1.61006976e-09 -2.79457701e-10] [-3.39367454e-09 1.72428720e-09 1.96645134e-09] [ 3.39367454e-09 1.72428720e-09 -1.96645134e-09] [-3.39367454e-09 1.72428720e-09 1.96645134e-09] [ 3.39367454e-09 1.72428720e-09 -1.96645134e-09] [ 3.39367454e-09 -1.72428720e-09 -1.96645134e-09] [-3.39367454e-09 -1.72428720e-09 1.96645134e-09] [ 3.39367454e-09 -1.72428720e-09 -1.96645134e-09] [-3.39367454e-09 -1.72428720e-09 1.96645134e-09] [ 2.76088311e-09 1.14638738e-09 -1.79964111e-09] [-2.76088311e-09 1.14638738e-09 1.79964111e-09] [ 2.76088311e-09 1.14638738e-09 -1.79964111e-09] [-2.76088311e-09 1.14638738e-09 1.79964111e-09] [-2.76088311e-09 -1.14638738e-09 1.79964111e-09] [ 2.76088311e-09 -1.14638738e-09 -1.79964111e-09] [-2.76088311e-09 -1.14638738e-09 1.79964111e-09] [ 2.76088311e-09 -1.14638738e-09 -1.79964111e-09] [ 1.40072228e-09 -3.04278505e-09 -1.03327083e-09] [-1.40072228e-09 -3.04278505e-09 1.03327083e-09] [ 1.40072228e-09 -3.04278505e-09 -1.03327083e-09] [-1.40072228e-09 -3.04278505e-09 1.03327083e-09] [-1.40072228e-09 3.04278505e-09 1.03327083e-09] [ 1.40072228e-09 3.04278505e-09 -1.03327083e-09] [-1.40072228e-09 3.04278505e-09 1.03327083e-09] [ 1.40072228e-09 3.04278505e-09 -1.03327083e-09] [ 2.98107752e-09 1.35691658e-09 -9.67541545e-10] [-2.98107752e-09 1.35691658e-09 9.67541545e-10] [ 2.98107752e-09 1.35691658e-09 -9.67541545e-10] [-2.98107752e-09 1.35691658e-09 9.67541545e-10] [-2.98107752e-09 -1.35691658e-09 9.67541545e-10] [ 2.98107752e-09 -1.35691658e-09 -9.67541545e-10] [-2.98107752e-09 -1.35691658e-09 9.67541545e-10] [ 2.98107752e-09 -1.35691658e-09 -9.67541545e-10] [ 1.54695959e-09 -5.67257160e-10 1.78753232e-09] [-1.54695959e-09 -5.67257160e-10 -1.78753232e-09] [ 1.54695959e-09 -5.67257160e-10 1.78753232e-09] [-1.54695959e-09 -5.67257160e-10 -1.78753232e-09] [-1.54695959e-09 5.67257160e-10 -1.78753232e-09] [ 1.54695959e-09 5.67257160e-10 1.78753232e-09] [-1.54695959e-09 5.67257160e-10 -1.78753232e-09] [ 1.54695959e-09 5.67257160e-10 1.78753232e-09] [ 8.20915175e-10 -3.21563934e-09 -8.98039210e-10] [-8.20915175e-10 -3.21563934e-09 8.98039210e-10] [ 8.20915175e-10 -3.21563934e-09 -8.98039210e-10] [-8.20915175e-10 -3.21563934e-09 8.98039210e-10] [-8.20915175e-10 3.21563934e-09 8.98039210e-10] [ 8.20915175e-10 3.21563934e-09 -8.98039210e-10] [-8.20915175e-10 3.21563934e-09 8.98039210e-10] [ 8.20915175e-10 3.21563934e-09 -8.98039210e-10]] stress = [-7.90050603e-11 -2.24860845e-10 -1.56650628e-10 4.99301205e-26 -2.91098070e-11 -1.71453765e-29] energy per atom = -6.612558942222303 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0