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 13:15:24 -800.884738 18.973803 BFGS: 1 13:15:25 -799.966964 3.461798 BFGS: 2 13:15:25 -801.089320 2.547446 BFGS: 3 13:15:26 -801.754904 1.921024 BFGS: 4 13:15:27 -802.380385 1.895496 BFGS: 5 13:15:28 -802.699324 0.961546 BFGS: 6 13:15:29 -802.378213 10.111573 BFGS: 7 13:15:31 -802.887139 0.938490 BFGS: 8 13:15:32 -802.936675 0.575151 BFGS: 9 13:15:33 -802.960051 0.529447 BFGS: 10 13:15:35 -803.005312 0.656388 BFGS: 11 13:15:37 -803.046568 1.096130 BFGS: 12 13:15:38 -803.101272 1.247078 BFGS: 13 13:15:39 -803.153332 1.141802 BFGS: 14 13:15:39 -803.200011 0.974972 BFGS: 15 13:15:41 -803.241915 0.795531 BFGS: 16 13:15:41 -803.280208 0.622821 BFGS: 17 13:15:42 -803.316041 0.463196 BFGS: 18 13:15:43 -803.350345 0.475594 BFGS: 19 13:15:43 -803.383766 0.485567 BFGS: 20 13:15:44 -803.416747 0.492871 BFGS: 21 13:15:44 -803.449559 0.498887 BFGS: 22 13:15:44 -803.482343 0.507291 BFGS: 23 13:15:45 -803.515201 0.513454 BFGS: 24 13:15:45 -803.548814 0.517557 BFGS: 25 13:15:46 -803.581461 0.520590 BFGS: 26 13:15:46 -803.614347 0.522241 BFGS: 27 13:15:46 -803.647354 0.522575 BFGS: 28 13:15:47 -803.680415 0.521681 BFGS: 29 13:15:48 -803.713481 0.532390 BFGS: 30 13:15:48 -803.746510 0.568577 BFGS: 31 13:15:49 -803.779469 0.600322 BFGS: 32 13:15:50 -803.812327 0.628040 BFGS: 33 13:15:50 -803.845059 0.652106 BFGS: 34 13:15:51 -803.877644 0.672832 BFGS: 35 13:15:52 -803.910061 0.690477 BFGS: 36 13:15:53 -803.942287 0.705278 BFGS: 37 13:15:53 -803.974308 0.717441 BFGS: 38 13:15:54 -804.006091 0.726907 BFGS: 39 13:15:55 -804.037687 0.733041 BFGS: 40 13:15:56 -804.069005 0.738280 BFGS: 41 13:15:56 -804.100052 0.741378 BFGS: 42 13:15:57 -804.130801 0.742236 BFGS: 43 13:15:58 -804.161175 0.740048 BFGS: 44 13:15:58 -804.191265 0.736961 BFGS: 45 13:15:59 -804.221052 0.732221 BFGS: 46 13:16:00 -804.250519 0.725850 BFGS: 47 13:16:00 -804.279648 0.717846 BFGS: 48 13:16:01 -804.308423 0.708263 BFGS: 49 13:16:02 -804.336828 0.697143 BFGS: 50 13:16:02 -804.364844 0.684538 BFGS: 51 13:16:03 -804.392455 0.670502 BFGS: 52 13:16:04 -804.419641 0.655091 BFGS: 53 13:16:04 -804.446383 0.638363 BFGS: 54 13:16:05 -804.472662 0.620381 BFGS: 55 13:16:06 -804.498459 0.601211 BFGS: 56 13:16:07 -804.523755 0.580925 BFGS: 57 13:16:08 -804.548530 0.559594 BFGS: 58 13:16:08 -804.572765 0.537296 BFGS: 59 13:16:09 -804.596443 0.514111 BFGS: 60 13:16:10 -804.619571 0.490119 BFGS: 61 13:16:10 -804.641874 0.461791 BFGS: 62 13:16:11 -804.663636 0.437992 BFGS: 63 13:16:12 -804.684783 0.413169 BFGS: 64 13:16:12 -804.705300 0.387750 BFGS: 65 13:16:13 -804.725179 0.361784 BFGS: 66 13:16:14 -804.744413 0.335318 BFGS: 67 13:16:16 -804.763022 0.308496 BFGS: 68 13:16:17 -804.780725 0.289394 BFGS: 69 13:16:17 -804.797770 0.288563 BFGS: 70 13:16:18 -804.814169 0.296280 BFGS: 71 13:16:18 -804.829893 0.304015 BFGS: 72 13:16:19 -804.844946 0.311764 BFGS: 73 13:16:19 -804.859333 0.319515 BFGS: 74 13:16:20 -804.873063 0.327263 BFGS: 75 13:16:21 -804.886151 0.334993 BFGS: 76 13:16:21 -804.898617 0.342698 BFGS: 77 13:16:22 -804.910485 0.350368 BFGS: 78 13:16:23 -804.921788 0.357989 BFGS: 79 13:16:23 -804.932568 0.365548 BFGS: 80 13:16:23 -804.942882 0.373026 BFGS: 81 13:16:24 -804.952801 0.380401 BFGS: 82 13:16:24 -804.962419 0.387643 BFGS: 83 13:16:25 -804.971859 0.394714 BFGS: 84 13:16:25 -804.981408 0.403209 BFGS: 85 13:16:26 -804.991230 0.409211 BFGS: 86 13:16:26 -805.001480 0.415206 BFGS: 87 13:16:26 -805.012564 0.420891 BFGS: 88 13:16:27 -805.025096 0.425722 BFGS: 89 13:16:27 -805.037614 0.428701 BFGS: 90 13:16:28 -805.050187 0.429720 BFGS: 91 13:16:28 -805.063110 0.428908 BFGS: 92 13:16:29 -805.076501 0.426412 BFGS: 93 13:16:29 -805.090372 0.422383 BFGS: 94 13:16:30 -805.104666 0.416970 BFGS: 95 13:16:30 -805.121795 0.410307 BFGS: 96 13:16:30 -805.143543 0.404954 BFGS: 97 13:16:31 -805.163417 0.394461 BFGS: 98 13:16:31 -805.181567 0.384372 BFGS: 99 13:16:31 -805.198228 0.373785 BFGS: 100 13:16:32 -805.118218 0.379451 BFGS: 101 13:16:32 -805.132698 0.369729 BFGS: 102 13:16:32 -805.051274 0.376806 BFGS: 103 13:16:33 -805.064363 0.365107 BFGS: 104 13:16:33 -805.077199 0.355611 BFGS: 105 13:16:34 -804.994454 0.363552 BFGS: 106 13:16:34 -805.006923 0.354601 BFGS: 107 13:16:35 -805.019418 0.345766 BFGS: 108 13:16:35 -805.031972 0.337128 BFGS: 109 13:16:35 -805.044609 0.328673 BFGS: 110 13:16:36 -805.057339 0.320430 BFGS: 111 13:16:36 -805.070162 0.312407 BFGS: 112 13:16:37 -805.083073 0.304612 BFGS: 113 13:16:37 -805.096001 0.295749 BFGS: 114 13:16:38 -805.109045 0.288535 BFGS: 115 13:16:38 -805.122110 0.281470 BFGS: 116 13:16:39 -805.135195 0.287175 BFGS: 117 13:16:40 -805.148282 0.292282 BFGS: 118 13:16:40 -805.161354 0.296721 BFGS: 119 13:16:41 -805.174396 0.300524 BFGS: 120 13:16:42 -805.187391 0.303720 BFGS: 121 13:16:42 -805.200327 0.306339 BFGS: 122 13:16:43 -805.213191 0.308406 BFGS: 123 13:16:43 -805.225971 0.309941 BFGS: 124 13:16:43 -805.238658 0.310968 BFGS: 125 13:16:43 -805.251243 0.311504 BFGS: 126 13:16:44 -805.263718 0.311565 BFGS: 127 13:16:44 -805.276107 0.311168 BFGS: 128 13:16:44 -805.288371 0.310571 BFGS: 129 13:16:44 -805.300448 0.309447 BFGS: 130 13:16:44 -805.312382 0.307927 BFGS: 131 13:16:45 -805.324179 0.306007 BFGS: 132 13:16:45 -805.335787 0.303718 BFGS: 133 13:16:45 -805.347388 0.300884 BFGS: 134 13:16:45 -805.358832 0.297702 BFGS: 135 13:16:46 -805.370119 0.294172 BFGS: 136 13:16:46 -805.381256 0.290284 BFGS: 137 13:16:46 -805.392241 0.286042 BFGS: 138 13:16:47 -805.403075 0.281449 BFGS: 139 13:16:47 -805.413758 0.276510 BFGS: 140 13:16:47 -805.424287 0.271229 BFGS: 141 13:16:48 -805.434662 0.265613 BFGS: 142 13:16:48 -805.444882 0.259665 BFGS: 143 13:16:48 -805.454945 0.253391 BFGS: 144 13:16:49 -805.464849 0.246795 BFGS: 145 13:16:49 -805.474592 0.239881 BFGS: 146 13:16:49 -805.484172 0.232654 BFGS: 147 13:16:49 -805.493586 0.228676 BFGS: 148 13:16:50 -805.502832 0.224392 BFGS: 149 13:16:50 -805.511907 0.219626 BFGS: 150 13:16:50 -805.520807 0.214379 BFGS: 151 13:16:50 -805.529529 0.208650 BFGS: 152 13:16:50 -805.538070 0.202435 BFGS: 153 13:16:51 -805.546426 0.195732 BFGS: 154 13:16:51 -805.554592 0.188537 BFGS: 155 13:16:51 -805.562564 0.180844 BFGS: 156 13:16:52 -805.570338 0.172646 BFGS: 157 13:16:52 -805.577931 0.163934 BFGS: 158 13:16:52 -805.585526 0.161891 BFGS: 159 13:16:53 -805.592948 0.145085 BFGS: 160 13:16:53 -805.600097 0.133603 BFGS: 161 13:16:54 -805.606978 0.121598 BFGS: 162 13:16:54 -805.613591 0.109470 BFGS: 163 13:16:55 -805.619931 0.097070 BFGS: 164 13:16:55 -805.625994 0.084153 BFGS: 165 13:16:56 -805.631774 0.076156 BFGS: 166 13:16:56 -805.637266 0.068993 BFGS: 167 13:16:57 -805.642464 0.065391 BFGS: 168 13:16:57 -805.647364 0.061544 BFGS: 169 13:16:58 -805.651967 0.057165 BFGS: 170 13:16:59 -805.656287 0.052022 BFGS: 171 13:16:59 -805.660368 0.063699 BFGS: 172 13:17:00 -805.664245 0.084395 BFGS: 173 13:17:00 -805.666876 0.085146 BFGS: 174 13:17:00 -805.670566 0.074388 BFGS: 175 13:17:00 -805.672932 0.062694 BFGS: 176 13:17:00 -805.674611 0.051284 BFGS: 177 13:17:01 -805.675548 0.044164 BFGS: 178 13:17:01 -805.675902 0.025809 BFGS: 179 13:17:02 -805.676133 0.016974 BFGS: 180 13:17:03 -805.676464 0.012806 BFGS: 181 13:17:03 -805.676744 0.011359 BFGS: 182 13:17:03 -805.676873 0.008420 BFGS: 183 13:17:04 -805.676976 0.007794 BFGS: 184 13:17:04 -805.677111 0.006730 BFGS: 185 13:17:05 -805.677342 0.006865 BFGS: 186 13:17:05 -805.677590 0.007262 BFGS: 187 13:17:05 -805.677769 0.009842 BFGS: 188 13:17:06 -805.677889 0.010814 BFGS: 189 13:17:06 -805.678014 0.008683 BFGS: 190 13:17:07 -805.678148 0.009110 BFGS: 191 13:17:07 -805.678243 0.009127 BFGS: 192 13:17:07 -805.678274 0.011014 BFGS: 193 13:17:08 -805.678261 0.013931 BFGS: 194 13:17:08 -805.678215 0.014197 BFGS: 195 13:17:09 -805.678142 0.012669 BFGS: 196 13:17:09 -805.678073 0.010642 BFGS: 197 13:17:09 -805.678034 0.008127 BFGS: 198 13:17:10 -805.678020 0.006196 BFGS: 199 13:17:10 -805.678028 0.006413 BFGS: 200 13:17:11 -805.678049 0.006890 BFGS: 201 13:17:11 -805.678078 0.005704 BFGS: 202 13:17:11 -805.678110 0.004681 BFGS: 203 13:17:12 -805.678142 0.004596 BFGS: 204 13:17:12 -805.678168 0.004525 BFGS: 205 13:17:12 -805.678183 0.004481 BFGS: 206 13:17:13 -805.678195 0.004451 BFGS: 207 13:17:13 -805.678208 0.004417 BFGS: 208 13:17:14 -805.678221 0.004383 BFGS: 209 13:17:14 -805.678231 0.004357 BFGS: 210 13:17:14 -805.678240 0.004330 BFGS: 211 13:17:15 -805.678251 0.004278 BFGS: 212 13:17:15 -805.678273 0.004154 BFGS: 213 13:17:15 -805.678307 0.005050 BFGS: 214 13:17:16 -805.678350 0.006237 BFGS: 215 13:17:16 -805.678397 0.006023 BFGS: 216 13:17:16 -805.678445 0.005195 BFGS: 217 13:17:17 -805.678494 0.005840 BFGS: 218 13:17:17 -805.678535 0.006148 BFGS: 219 13:17:18 -805.678563 0.006311 BFGS: 220 13:17:18 -805.678585 0.008480 BFGS: 221 13:17:18 -805.678610 0.008375 BFGS: 222 13:17:19 -805.678640 0.005439 BFGS: 223 13:17:19 -805.678666 0.002135 BFGS: 224 13:17:20 -805.678685 0.002066 BFGS: 225 13:17:20 -805.678701 0.002408 BFGS: 226 13:17:21 -805.678716 0.002704 BFGS: 227 13:17:21 -805.678722 0.001810 BFGS: 228 13:17:21 -805.678721 0.000789 BFGS: 229 13:17:22 -805.678717 0.000516 BFGS: 230 13:17:22 -805.678713 0.000524 BFGS: 231 13:17:22 -805.678708 0.000586 BFGS: 232 13:17:23 -805.678707 0.000549 BFGS: 233 13:17:23 -805.678707 0.000551 BFGS: 234 13:17:23 -805.678708 0.000548 BFGS: 235 13:17:24 -805.678710 0.000540 BFGS: 236 13:17:25 -805.678711 0.000526 BFGS: 237 13:17:25 -805.678711 0.000512 BFGS: 238 13:17:26 -805.678711 0.000498 BFGS: 239 13:17:26 -805.678710 0.000480 BFGS: 240 13:17:27 -805.678710 0.000458 BFGS: 241 13:17:28 -805.678710 0.000440 BFGS: 242 13:17:28 -805.678710 0.000435 BFGS: 243 13:17:29 -805.678711 0.000438 BFGS: 244 13:17:30 -805.678712 0.000451 BFGS: 245 13:17:30 -805.678713 0.000466 BFGS: 246 13:17:31 -805.678714 0.000475 BFGS: 247 13:17:32 -805.678714 0.000626 BFGS: 248 13:17:32 -805.678715 0.000737 BFGS: 249 13:17:33 -805.678715 0.000698 BFGS: 250 13:17:33 -805.678714 0.000547 BFGS: 251 13:17:34 -805.678713 0.000515 BFGS: 252 13:17:35 -805.678713 0.000802 BFGS: 253 13:17:35 -805.678711 0.001146 BFGS: 254 13:17:36 -805.678710 0.001223 BFGS: 255 13:17:37 -805.678709 0.000898 BFGS: 256 13:17:37 -805.678709 0.000550 BFGS: 257 13:17:38 -805.678710 0.000522 BFGS: 258 13:17:39 -805.678712 0.000497 BFGS: 259 13:17:40 -805.678714 0.000582 BFGS: 260 13:17:40 -805.678716 0.000474 BFGS: 261 13:17:41 -805.678715 0.000438 BFGS: 262 13:17:41 -805.678714 0.000547 BFGS: 263 13:17:42 -805.678712 0.000468 BFGS: 264 13:17:42 -805.678710 0.000206 BFGS: 265 13:17:43 -805.678709 0.000155 BFGS: 266 13:17:43 -805.678710 0.000225 BFGS: 267 13:17:44 -805.678710 0.000240 BFGS: 268 13:17:44 -805.678711 0.000162 BFGS: 269 13:17:45 -805.678711 0.000072 BFGS: 270 13:17:45 -805.678711 0.000025 BFGS: 271 13:17:45 -805.678710 0.000031 BFGS: 272 13:17:45 -805.678710 0.000036 BFGS: 273 13:17:46 -805.678710 0.000029 BFGS: 274 13:17:46 -805.678710 0.000016 BFGS: 275 13:17:47 -805.678710 0.000008 BFGS: 276 13:17:47 -805.678710 0.000005 BFGS: 277 13:17:48 -805.678710 0.000004 BFGS: 278 13:17:48 -805.678710 0.000003 BFGS: 279 13:17:49 -805.678710 0.000001 BFGS: 280 13:17:49 -805.678710 0.000001 BFGS: 281 13:17:50 -805.678710 0.000002 BFGS: 282 13:17:50 -805.678710 0.000001 BFGS: 283 13:17:51 -805.678710 0.000000 BFGS: 284 13:17:51 -805.678710 0.000000 BFGS: 285 13:17:52 -805.678710 0.000000 BFGS: 286 13:17:53 -805.678710 0.000000 BFGS: 287 13:17:53 -805.678710 0.000000 BFGS: 288 13:17:54 -805.678710 0.000000 BFGS: 289 13:17:54 -805.678710 0.000000 BFGS: 290 13:17:55 -805.678710 0.000000 BFGS: 291 13:17:55 -805.678710 0.000000 BFGS: 292 13:17:56 -805.678710 0.000000 BFGS: 293 13:17:56 -805.678710 0.000000 BFGS: 294 13:17:57 -805.678710 0.000000 BFGS: 295 13:17:58 -805.678710 0.000000 BFGS: 296 13:17:58 -805.678710 0.000000 BFGS: 297 13:17:59 -805.678710 0.000000 BFGS: 298 13:17:59 -805.678710 0.000000 BFGS: 299 13:18:00 -805.678710 0.000000 BFGS: 300 13:18:00 -805.678710 0.000000 BFGS: 301 13:18:01 -805.678710 0.000000 BFGS: 302 13:18:01 -805.678710 0.000000 BFGS: 303 13:18:02 -805.678710 0.000000 BFGS: 304 13:18:02 -805.678710 0.000000 BFGS: 305 13:18:03 -805.678710 0.000000 BFGS: 306 13:18:04 -805.678710 0.000000 BFGS: 307 13:18:04 -805.678710 0.000000 BFGS: 308 13:18:05 -805.678710 0.000000 BFGS: 309 13:18:05 -805.678710 0.000000 BFGS: 310 13:18:06 -805.678710 0.000000 BFGS: 311 13:18:07 -805.678710 0.000000 BFGS: 312 13:18:07 -805.678710 0.000000 BFGS: 313 13:18:08 -805.678710 0.000000 BFGS: 314 13:18:08 -805.678710 0.000000 BFGS: 315 13:18:09 -805.678710 0.000000 BFGS: 316 13:18:09 -805.678710 0.000000 BFGS: 317 13:18:10 -805.678710 0.000000 BFGS: 318 13:18:10 -805.678710 0.000000 BFGS: 319 13:18:11 -805.678710 0.000000 BFGS: 320 13:18:11 -805.678710 0.000000 BFGS: 321 13:18:12 -805.678710 0.000000 BFGS: 322 13:18:12 -805.678710 0.000000 BFGS: 323 13:18:13 -805.678710 0.000000 BFGS: 324 13:18:13 -805.678710 0.000000 BFGS: 325 13:18:14 -805.678710 0.000000 BFGS: 326 13:18:14 -805.678710 0.000000 BFGS: 327 13:18:15 -805.678710 0.000000 BFGS: 328 13:18:15 -805.678710 0.000000 BFGS: 329 13:18:15 -805.678710 0.000000 BFGS: 330 13:18:16 -805.678710 0.000000 BFGS: 331 13:18:17 -805.678710 0.000000 BFGS: 332 13:18:17 -805.678710 0.000000 BFGS: 333 13:18:18 -805.678710 0.000000 BFGS: 334 13:18:18 -805.678710 0.000000 BFGS: 335 13:18:19 -805.678710 0.000000 BFGS: 336 13:18:19 -805.678710 0.000000 BFGS: 337 13:18:20 -805.678710 0.000000 BFGS: 338 13:18:20 -805.678710 0.000000 BFGS: 339 13:18:20 -805.678710 0.000000 BFGS: 340 13:18:21 -805.678710 0.000000 BFGS: 341 13:18:21 -805.678710 0.000000 BFGS: 342 13:18:22 -805.678710 0.000000 BFGS: 343 13:18:22 -805.678710 0.000000 BFGS: 344 13:18:23 -805.678710 0.000000 BFGS: 345 13:18:23 -805.678710 0.000000 BFGS: 346 13:18:24 -805.678710 0.000000 BFGS: 347 13:18:24 -805.678710 0.000000 BFGS: 348 13:18:25 -805.678710 0.000000 BFGS: 349 13:18:26 -805.678710 0.000000 BFGS: 350 13:18:26 -805.678710 0.000000 BFGS: 351 13:18:27 -805.678710 0.000000 BFGS: 352 13:18:27 -805.678710 0.000000 BFGS: 353 13:18:28 -805.678710 0.000000 BFGS: 354 13:18:28 -805.678710 0.000000 BFGS: 355 13:18:29 -805.678710 0.000000 BFGS: 356 13:18:29 -805.678710 0.000000 Minimization converged after 356 steps. Maximum force component: 5.8221396847158825e-09 eV/Angstrom Maximum stress component: 2.630696275863585e-11 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] [9.44297130e-18 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.68784120e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.74051692e-18 6.64698582e-01 2.50000000e-01] [5.00000000e-01 1.64698582e-01 2.50000000e-01] [3.44282738e-20 3.35301418e-01 7.50000000e-01] [5.00000000e-01 8.35301418e-01 7.50000000e-01] [7.90339888e-18 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] [7.86948921e-18 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] [4.32621624e-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 6.90752488e-05] [9.95673784e-01 3.34263366e-01 4.99930925e-01] [4.32621624e-03 3.34263366e-01 6.90752489e-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 1.25406965e-01] [6.04590404e-01 8.34323536e-01 3.74593035e-01] [8.95409596e-01 3.34323536e-01 1.25406965e-01] [1.04590404e-01 3.34323536e-01 3.74593035e-01] [6.04590404e-01 1.65676464e-01 8.74593035e-01] [3.95409596e-01 1.65676464e-01 6.25406965e-01] [1.04590404e-01 6.65676464e-01 8.74593035e-01] [8.95409596e-01 6.65676464e-01 6.25406965e-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] [5.09204464e-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] [5.09204464e-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 2.18387112e-02 3.04094166e-01] [3.54049186e-01 2.18387112e-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 3.00583268e-02 8.75013773e-01] [3.01177202e-01 3.00583268e-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([[6.613389275994711, -4.3225432810387383e-19, -0.03732223006849062], [-6.79053426818741e-19, 11.457968413949079, 5.625078842144201e-18], [0.11088064877020655, 9.103552648786295e-18, 20.55490370268041]]) 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] [ 5.38134180e-25 -5.21021116e-09 6.80069487e-23] [-1.95612404e-25 -5.21021116e-09 -6.80139940e-23] [-5.38134180e-25 5.21021116e-09 -6.80069487e-23] [ 1.95612404e-25 5.21021116e-09 6.80139940e-23] [-1.05072641e-24 7.54138264e-10 -6.80062421e-23] [-4.46938021e-29 7.54138264e-10 3.70230310e-28] [ 1.05072641e-24 -7.54138264e-10 6.80062421e-23] [ 4.46938021e-29 -7.54138264e-10 -3.70230310e-28] [ 1.70990662e-25 -6.50573413e-10 -1.28414409e-27] [ 1.70990662e-25 -6.50573413e-10 -1.28414409e-27] [-1.70990662e-25 6.50573413e-10 1.28414409e-27] [-1.70990662e-25 6.50573413e-10 1.28414409e-27] [-3.83223384e-09 -4.77559795e-09 -2.36820702e-09] [ 3.83223384e-09 -4.77559795e-09 2.36820702e-09] [-3.83223384e-09 -4.77559795e-09 -2.36820702e-09] [ 3.83223384e-09 -4.77559795e-09 2.36820702e-09] [ 3.83223384e-09 4.77559795e-09 2.36820702e-09] [-3.83223384e-09 4.77559795e-09 -2.36820702e-09] [ 3.83223384e-09 4.77559795e-09 2.36820702e-09] [-3.83223384e-09 4.77559795e-09 -2.36820702e-09] [ 7.88455443e-10 -3.23143781e-09 4.14533193e-10] [-7.88455443e-10 -3.23143781e-09 -4.14533193e-10] [ 7.88455443e-10 -3.23143781e-09 4.14533193e-10] [-7.88455443e-10 -3.23143781e-09 -4.14533193e-10] [-7.88455443e-10 3.23143781e-09 -4.14533193e-10] [ 7.88455443e-10 3.23143781e-09 4.14533193e-10] [-7.88455443e-10 3.23143781e-09 -4.14533193e-10] [ 7.88455443e-10 3.23143781e-09 4.14533193e-10] [-2.21035309e-09 2.58884812e-09 2.47741672e-10] [ 2.21035309e-09 2.58884812e-09 -2.47741672e-10] [-2.21035309e-09 2.58884812e-09 2.47741672e-10] [ 2.21035309e-09 2.58884812e-09 -2.47741672e-10] [ 2.21035309e-09 -2.58884812e-09 -2.47741672e-10] [-2.21035309e-09 -2.58884812e-09 2.47741672e-10] [ 2.21035309e-09 -2.58884812e-09 -2.47741672e-10] [-2.21035309e-09 -2.58884812e-09 2.47741672e-10] [ 2.03409826e-09 7.58276823e-10 -3.74369022e-09] [-2.03409826e-09 7.58276823e-10 3.74369022e-09] [ 2.03409826e-09 7.58276823e-10 -3.74369022e-09] [-2.03409826e-09 7.58276823e-10 3.74369022e-09] [-2.03409826e-09 -7.58276823e-10 3.74369022e-09] [ 2.03409826e-09 -7.58276823e-10 -3.74369022e-09] [-2.03409826e-09 -7.58276823e-10 3.74369022e-09] [ 2.03409826e-09 -7.58276823e-10 -3.74369022e-09] [-2.83101899e-09 3.08355406e-09 4.20303700e-10] [ 2.83101899e-09 3.08355406e-09 -4.20303700e-10] [-2.83101899e-09 3.08355406e-09 4.20303700e-10] [ 2.83101899e-09 3.08355406e-09 -4.20303700e-10] [ 2.83101899e-09 -3.08355406e-09 -4.20303700e-10] [-2.83101899e-09 -3.08355406e-09 4.20303700e-10] [ 2.83101899e-09 -3.08355406e-09 -4.20303700e-10] [-2.83101899e-09 -3.08355406e-09 4.20303700e-10] [ 4.54863671e-09 3.81474430e-09 -2.95335969e-09] [-4.54863671e-09 3.81474430e-09 2.95335969e-09] [ 4.54863671e-09 3.81474430e-09 -2.95335969e-09] [-4.54863671e-09 3.81474430e-09 2.95335969e-09] [-4.54863671e-09 -3.81474430e-09 2.95335969e-09] [ 4.54863671e-09 -3.81474430e-09 -2.95335969e-09] [-4.54863671e-09 -3.81474430e-09 2.95335969e-09] [ 4.54863671e-09 -3.81474430e-09 -2.95335969e-09] [ 8.15813638e-10 -4.14091087e-10 3.97472087e-09] [-8.15813638e-10 -4.14091087e-10 -3.97472087e-09] [ 8.15813638e-10 -4.14091087e-10 3.97472087e-09] [-8.15813638e-10 -4.14091087e-10 -3.97472087e-09] [-8.15813638e-10 4.14091087e-10 -3.97472087e-09] [ 8.15813638e-10 4.14091087e-10 3.97472087e-09] [-8.15813638e-10 4.14091087e-10 -3.97472087e-09] [ 8.15813638e-10 4.14091087e-10 3.97472087e-09] [ 1.14871848e-09 -3.88457818e-09 -4.03733074e-09] [-1.14871848e-09 -3.88457818e-09 4.03733074e-09] [ 1.14871848e-09 -3.88457818e-09 -4.03733074e-09] [-1.14871848e-09 -3.88457818e-09 4.03733074e-09] [-1.14871848e-09 3.88457818e-09 4.03733074e-09] [ 1.14871848e-09 3.88457818e-09 -4.03733074e-09] [-1.14871848e-09 3.88457818e-09 4.03733074e-09] [ 1.14871848e-09 3.88457818e-09 -4.03733074e-09] [-1.20082645e-09 2.09205633e-09 3.46447897e-09] [ 1.20082645e-09 2.09205633e-09 -3.46447897e-09] [-1.20082645e-09 2.09205633e-09 3.46447897e-09] [ 1.20082645e-09 2.09205633e-09 -3.46447897e-09] [ 1.20082645e-09 -2.09205633e-09 -3.46447897e-09] [-1.20082645e-09 -2.09205633e-09 3.46447897e-09] [ 1.20082645e-09 -2.09205633e-09 -3.46447897e-09] [-1.20082645e-09 -2.09205633e-09 3.46447897e-09] [ 9.33165197e-10 -1.26684912e-09 -1.51909549e-09] [-9.33165197e-10 -1.26684912e-09 1.51909549e-09] [ 9.33165197e-10 -1.26684912e-09 -1.51909549e-09] [-9.33165197e-10 -1.26684912e-09 1.51909549e-09] [-9.33165197e-10 1.26684912e-09 1.51909549e-09] [ 9.33165197e-10 1.26684912e-09 -1.51909549e-09] [-9.33165197e-10 1.26684912e-09 1.51909549e-09] [ 9.33165197e-10 1.26684912e-09 -1.51909549e-09] [ 5.68230183e-09 5.82213968e-09 -1.54832815e-09] [-5.68230183e-09 5.82213968e-09 1.54832815e-09] [ 5.68230183e-09 5.82213968e-09 -1.54832815e-09] [-5.68230183e-09 5.82213968e-09 1.54832815e-09] [-5.68230183e-09 -5.82213968e-09 1.54832815e-09] [ 5.68230183e-09 -5.82213968e-09 -1.54832815e-09] [-5.68230183e-09 -5.82213968e-09 1.54832815e-09] [ 5.68230183e-09 -5.82213968e-09 -1.54832815e-09] [ 4.41231993e-09 -6.68856940e-10 -9.27366060e-10] [-4.41231993e-09 -6.68856940e-10 9.27366060e-10] [ 4.41231993e-09 -6.68856940e-10 -9.27366060e-10] [-4.41231993e-09 -6.68856940e-10 9.27366060e-10] [-4.41231993e-09 6.68856940e-10 9.27366060e-10] [ 4.41231993e-09 6.68856940e-10 -9.27366060e-10] [-4.41231993e-09 6.68856940e-10 9.27366060e-10] [ 4.41231993e-09 6.68856940e-10 -9.27366060e-10] [ 2.52511054e-09 -4.31264434e-09 1.71593208e-10] [-2.52511054e-09 -4.31264434e-09 -1.71593208e-10] [ 2.52511054e-09 -4.31264434e-09 1.71593208e-10] [-2.52511054e-09 -4.31264434e-09 -1.71593208e-10] [-2.52511054e-09 4.31264434e-09 -1.71593208e-10] [ 2.52511054e-09 4.31264434e-09 1.71593208e-10] [-2.52511054e-09 4.31264434e-09 -1.71593208e-10] [ 2.52511054e-09 4.31264434e-09 1.71593208e-10]] stress = [-2.63069628e-11 -1.51040546e-11 2.30386344e-11 -9.17668944e-27 -1.07089515e-11 4.26639101e-27] energy per atom = -6.61255894223493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0