element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 18:56:45 -1473.688077 1.506049 BFGS: 1 18:56:46 -1474.889207 0.890228 BFGS: 2 18:56:47 -1475.427537 0.659915 BFGS: 3 18:56:47 -1475.552067 0.294457 BFGS: 4 18:56:48 -1475.604242 0.311381 BFGS: 5 18:56:48 -1475.618158 0.313093 BFGS: 6 18:56:49 -1475.631992 0.307485 BFGS: 7 18:56:50 -1475.643191 0.304271 BFGS: 8 18:56:51 -1475.659602 0.298223 BFGS: 9 18:56:51 -1475.682872 0.292324 BFGS: 10 18:56:51 -1475.703558 0.286290 BFGS: 11 18:56:53 -1475.725310 0.279340 BFGS: 12 18:56:54 -1475.746389 0.270513 BFGS: 13 18:56:56 -1475.766919 0.259780 BFGS: 14 18:56:56 -1475.786628 0.247229 BFGS: 15 18:56:57 -1475.805335 0.233034 BFGS: 16 18:56:58 -1475.822671 0.217323 BFGS: 17 18:56:58 -1475.836232 0.200197 BFGS: 18 18:56:59 -1475.848799 0.181723 BFGS: 19 18:56:59 -1475.860814 0.161864 BFGS: 20 18:57:00 -1475.869463 0.140631 BFGS: 21 18:57:01 -1475.877651 0.117812 BFGS: 22 18:57:01 -1475.883861 0.098120 BFGS: 23 18:57:02 -1475.890559 0.098408 BFGS: 24 18:57:03 -1475.900197 0.091669 BFGS: 25 18:57:04 -1475.910159 0.094373 BFGS: 26 18:57:05 -1475.919958 0.087528 BFGS: 27 18:57:06 -1475.928857 0.062781 BFGS: 28 18:57:08 -1475.935643 0.077201 BFGS: 29 18:57:11 -1475.940004 0.061303 BFGS: 30 18:57:14 -1475.942709 0.070435 BFGS: 31 18:57:15 -1475.945217 0.069379 BFGS: 32 18:57:16 -1475.947551 0.051677 BFGS: 33 18:57:17 -1475.948878 0.044371 BFGS: 34 18:57:19 -1475.949954 0.041003 BFGS: 35 18:57:20 -1475.950537 0.040698 BFGS: 36 18:57:20 -1475.951375 0.042283 BFGS: 37 18:57:21 -1475.952247 0.045623 BFGS: 38 18:57:22 -1475.953272 0.047078 BFGS: 39 18:57:23 -1475.954335 0.046238 BFGS: 40 18:57:23 -1475.955080 0.042968 BFGS: 41 18:57:24 -1475.955895 0.038110 BFGS: 42 18:57:24 -1475.957231 0.053532 BFGS: 43 18:57:25 -1475.959220 0.066090 BFGS: 44 18:57:26 -1475.960398 0.053795 BFGS: 45 18:57:27 -1475.962462 0.034351 BFGS: 46 18:57:27 -1475.958368 0.043227 BFGS: 47 18:57:28 -1475.959172 0.049050 BFGS: 48 18:57:28 -1475.959945 0.051231 BFGS: 49 18:57:29 -1475.960741 0.048707 BFGS: 50 18:57:29 -1475.961416 0.042782 BFGS: 51 18:57:30 -1475.961859 0.037633 BFGS: 52 18:57:30 -1475.962098 0.034767 BFGS: 53 18:57:31 -1475.962394 0.033835 BFGS: 54 18:57:31 -1475.963208 0.035139 BFGS: 55 18:57:32 -1475.963894 0.038384 BFGS: 56 18:57:33 -1475.965047 0.042608 BFGS: 57 18:57:33 -1475.968516 0.045807 BFGS: 58 18:57:34 -1475.970669 0.044225 BFGS: 59 18:57:34 -1475.972059 0.038480 BFGS: 60 18:57:34 -1475.978864 0.029676 BFGS: 61 18:57:35 -1475.979120 0.023682 BFGS: 62 18:57:36 -1475.979689 0.024171 BFGS: 63 18:57:36 -1475.981893 0.024210 BFGS: 64 18:57:37 -1475.983229 0.026731 BFGS: 65 18:57:38 -1475.984610 0.036435 BFGS: 66 18:57:38 -1475.984745 0.043911 BFGS: 67 18:57:39 -1475.986651 0.047409 BFGS: 68 18:57:40 -1475.987790 0.047669 BFGS: 69 18:57:40 -1475.989282 0.045469 BFGS: 70 18:57:40 -1475.990780 0.042626 BFGS: 71 18:57:41 -1475.990807 0.040464 BFGS: 72 18:57:42 -1475.992133 0.035699 BFGS: 73 18:57:43 -1475.998372 0.028029 BFGS: 74 18:57:43 -1475.999160 0.017692 BFGS: 75 18:57:44 -1475.999720 0.013386 BFGS: 76 18:57:44 -1476.000094 0.013499 BFGS: 77 18:57:45 -1476.000142 0.014518 BFGS: 78 18:57:46 -1476.000165 0.014575 BFGS: 79 18:57:47 -1475.999933 0.014617 BFGS: 80 18:57:47 -1476.000006 0.014608 BFGS: 81 18:57:48 -1476.000114 0.014478 BFGS: 82 18:57:49 -1476.001120 0.017644 BFGS: 83 18:57:49 -1476.001884 0.029080 BFGS: 84 18:57:50 -1476.002610 0.035681 BFGS: 85 18:57:50 -1476.004725 0.037859 BFGS: 86 18:57:51 -1476.003797 0.036425 BFGS: 87 18:57:51 -1476.005706 0.031763 BFGS: 88 18:57:53 -1476.006461 0.024057 BFGS: 89 18:57:53 -1476.006990 0.012133 BFGS: 90 18:57:55 -1476.007253 0.004380 BFGS: 91 18:57:55 -1476.006905 0.001439 BFGS: 92 18:57:56 -1476.007072 0.000426 BFGS: 93 18:57:57 -1476.007078 0.000189 BFGS: 94 18:57:57 -1476.007064 0.000045 BFGS: 95 18:57:58 -1476.006729 0.000076 BFGS: 96 18:57:59 -1476.006725 0.000225 BFGS: 97 18:58:00 -1476.007048 0.000030 BFGS: 98 18:58:01 -1476.006743 0.000066 BFGS: 99 18:58:02 -1476.007070 0.000015 BFGS: 100 18:58:04 -1476.007044 0.000012 BFGS: 101 18:58:04 -1476.006719 0.000059 BFGS: 102 18:58:05 -1476.007048 0.000011 BFGS: 103 18:58:05 -1476.007066 0.000010 BFGS: 104 18:58:06 -1476.007079 0.000012 BFGS: 105 18:58:07 -1476.007077 0.000005 BFGS: 106 18:58:09 -1476.007075 0.000002 BFGS: 107 18:58:09 -1476.007064 0.000002 BFGS: 108 18:58:10 -1476.007054 0.000001 BFGS: 109 18:58:11 -1476.006726 0.000065 BFGS: 110 18:58:11 -1476.007049 0.000028 BFGS: 111 18:58:12 -1476.007059 0.000001 BFGS: 112 18:58:13 -1476.007057 0.000000 BFGS: 113 18:58:14 -1476.006717 0.000065 BFGS: 114 18:58:14 -1476.006725 0.000055 BFGS: 115 18:58:15 -1476.007054 0.000000 BFGS: 116 18:58:16 -1476.007056 0.000000 BFGS: 117 18:58:18 -1476.006712 0.000065 BFGS: 118 18:58:19 -1476.007050 0.000000 BFGS: 119 18:58:20 -1476.007052 0.000000 BFGS: 120 18:58:20 -1476.007053 0.000000 BFGS: 121 18:58:21 -1476.006717 0.000065 BFGS: 122 18:58:21 -1476.007051 0.000001 BFGS: 123 18:58:22 -1476.006714 0.000065 BFGS: 124 18:58:22 -1476.007050 0.000000 BFGS: 125 18:58:22 -1476.007050 0.000000 BFGS: 126 18:58:23 -1476.007048 0.000000 BFGS: 127 18:58:24 -1476.006718 0.000065 BFGS: 128 18:58:24 -1476.007052 0.000000 BFGS: 129 18:58:25 -1476.006718 0.000065 BFGS: 130 18:58:25 -1476.007048 0.000001 BFGS: 131 18:58:26 -1476.007051 0.000000 BFGS: 132 18:58:26 -1476.006717 0.000065 BFGS: 133 18:58:26 -1476.006719 0.000065 BFGS: 134 18:58:27 -1476.007056 0.000000 BFGS: 135 18:58:28 -1476.007052 0.000000 BFGS: 136 18:58:28 -1476.007053 0.000000 BFGS: 137 18:58:29 -1476.007051 0.000000 BFGS: 138 18:58:29 -1476.006719 0.000065 BFGS: 139 18:58:30 -1476.007055 0.000001 BFGS: 140 18:58:30 -1476.007054 0.000000 BFGS: 141 18:58:30 -1476.007055 0.000001 BFGS: 142 18:58:31 -1476.007044 0.000001 BFGS: 143 18:58:31 -1476.006723 0.000066 BFGS: 144 18:58:32 -1476.007052 0.000001 BFGS: 145 18:58:33 -1476.006710 0.000065 BFGS: 146 18:58:34 -1476.007054 0.000000 BFGS: 147 18:58:34 -1476.006718 0.000065 BFGS: 148 18:58:34 -1476.006717 0.000065 BFGS: 149 18:58:35 -1476.006720 0.000065 BFGS: 150 18:58:36 -1476.007054 0.000000 BFGS: 151 18:58:36 -1476.007049 0.000000 BFGS: 152 18:58:37 -1476.007052 0.000000 BFGS: 153 18:58:37 -1476.007051 0.000000 BFGS: 154 18:58:38 -1476.007053 0.000000 BFGS: 155 18:58:39 -1476.007053 0.000000 BFGS: 156 18:58:41 -1476.006713 0.000065 BFGS: 157 18:58:42 -1476.006721 0.000065 BFGS: 158 18:58:43 -1476.007057 0.000000 BFGS: 159 18:58:43 -1476.006717 0.000065 BFGS: 160 18:58:44 -1476.007052 0.000000 BFGS: 161 18:58:45 -1476.007055 0.000000 BFGS: 162 18:58:45 -1476.007052 0.000000 BFGS: 163 18:58:45 -1476.007052 0.000000 BFGS: 164 18:58:46 -1476.007053 0.000000 BFGS: 165 18:58:46 -1476.007054 0.000000 BFGS: 166 18:58:46 -1476.007050 0.000000 BFGS: 167 18:58:47 -1476.007054 0.000000 BFGS: 168 18:58:47 -1476.006718 0.000065 BFGS: 169 18:58:48 -1476.007053 0.000000 BFGS: 170 18:58:48 -1476.007052 0.000000 BFGS: 171 18:58:49 -1476.006716 0.000065 BFGS: 172 18:58:49 -1476.006718 0.000065 BFGS: 173 18:58:49 -1476.007052 0.000000 BFGS: 174 18:58:50 -1476.007054 0.000000 BFGS: 175 18:58:50 -1476.007052 0.000000 BFGS: 176 18:58:51 -1476.007054 0.000000 BFGS: 177 18:58:51 -1476.006715 0.000065 BFGS: 178 18:58:52 -1476.007055 0.000000 BFGS: 179 18:58:52 -1476.007054 0.000000 BFGS: 180 18:58:52 -1476.007050 0.000000 BFGS: 181 18:58:53 -1476.007053 0.000000 BFGS: 182 18:58:53 -1476.007050 0.000000 BFGS: 183 18:58:53 -1476.007054 0.000000 BFGS: 184 18:58:53 -1476.006717 0.000065 BFGS: 185 18:58:53 -1476.007052 0.000000 BFGS: 186 18:58:54 -1476.007052 0.000000 BFGS: 187 18:58:54 -1476.006718 0.000065 BFGS: 188 18:58:54 -1476.007053 0.000000 BFGS: 189 18:58:54 -1476.007051 0.000000 BFGS: 190 18:58:54 -1476.007053 0.000000 BFGS: 191 18:58:54 -1476.006716 0.000065 BFGS: 192 18:58:55 -1476.007055 0.000000 BFGS: 193 18:58:55 -1476.007053 0.000000 BFGS: 194 18:58:55 -1476.007051 0.000000 BFGS: 195 18:58:56 -1476.007052 0.000000 BFGS: 196 18:58:56 -1476.007054 0.000000 BFGS: 197 18:58:56 -1476.007051 0.000000 BFGS: 198 18:58:56 -1476.007052 0.000000 BFGS: 199 18:58:57 -1476.007054 0.000000 BFGS: 200 18:58:57 -1476.006715 0.000065 BFGS: 201 18:58:57 -1476.006719 0.000065 BFGS: 202 18:58:57 -1476.007053 0.000000 BFGS: 203 18:58:58 -1476.007054 0.000000 BFGS: 204 18:58:59 -1476.006719 0.000065 BFGS: 205 18:58:59 -1476.006718 0.000065 BFGS: 206 18:59:00 -1476.007053 0.000000 BFGS: 207 18:59:01 -1476.007054 0.000000 BFGS: 208 18:59:02 -1476.007052 0.000000 BFGS: 209 18:59:03 -1476.007054 0.000000 BFGS: 210 18:59:05 -1476.007053 0.000000 BFGS: 211 18:59:06 -1476.006716 0.000065 BFGS: 212 18:59:07 -1476.006718 0.000065 BFGS: 213 18:59:08 -1476.007055 0.000000 BFGS: 214 18:59:11 -1476.007053 0.000000 BFGS: 215 18:59:12 -1476.007055 0.000000 BFGS: 216 18:59:12 -1476.007053 0.000000 BFGS: 217 18:59:13 -1476.006718 0.000065 BFGS: 218 18:59:14 -1476.006719 0.000065 BFGS: 219 18:59:14 -1476.007056 0.000000 BFGS: 220 18:59:15 -1476.007055 0.000000 BFGS: 221 18:59:16 -1476.007053 0.000000 BFGS: 222 18:59:17 -1476.006719 0.000065 BFGS: 223 18:59:17 -1476.006719 0.000065 BFGS: 224 18:59:18 -1476.006719 0.000065 BFGS: 225 18:59:19 -1476.007063 0.000001 BFGS: 226 18:59:19 -1476.007057 0.000001 BFGS: 227 18:59:20 -1476.006716 0.000065 BFGS: 228 18:59:20 -1476.006720 0.000065 BFGS: 229 18:59:20 -1476.007060 0.000001 BFGS: 230 18:59:21 -1476.007055 0.000000 BFGS: 231 18:59:22 -1476.007056 0.000000 BFGS: 232 18:59:22 -1476.006716 0.000065 BFGS: 233 18:59:23 -1476.007061 0.000001 BFGS: 234 18:59:24 -1476.007054 0.000000 BFGS: 235 18:59:24 -1476.007053 0.000000 BFGS: 236 18:59:25 -1476.006718 0.000065 BFGS: 237 18:59:26 -1476.007059 0.000001 BFGS: 238 18:59:27 -1476.007053 0.000000 BFGS: 239 18:59:27 -1476.006719 0.000065 BFGS: 240 18:59:28 -1476.007057 0.000000 BFGS: 241 18:59:28 -1476.007057 0.000000 BFGS: 242 18:59:29 -1476.007050 0.000001 BFGS: 243 18:59:29 -1476.007053 0.000000 BFGS: 244 18:59:29 -1476.006718 0.000065 BFGS: 245 18:59:30 -1476.007058 0.000001 BFGS: 246 18:59:31 -1476.007055 0.000000 BFGS: 247 18:59:32 -1476.006718 0.000065 BFGS: 248 18:59:32 -1476.007054 0.000000 BFGS: 249 18:59:33 -1476.006718 0.000065 BFGS: 250 18:59:33 -1476.007054 0.000000 BFGS: 251 18:59:33 -1476.007053 0.000000 BFGS: 252 18:59:35 -1476.006719 0.000065 BFGS: 253 18:59:35 -1476.007054 0.000000 BFGS: 254 18:59:36 -1476.007051 0.000000 BFGS: 255 18:59:37 -1476.007055 0.000000 BFGS: 256 18:59:37 -1476.007053 0.000000 BFGS: 257 18:59:37 -1476.007055 0.000000 BFGS: 258 18:59:38 -1476.007053 0.000000 BFGS: 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-1476.007056 0.000000 BFGS: 284 18:59:52 -1476.007051 0.000000 BFGS: 285 18:59:53 -1476.006719 0.000065 BFGS: 286 18:59:54 -1476.007054 0.000000 BFGS: 287 18:59:55 -1476.007055 0.000000 BFGS: 288 18:59:55 -1476.007052 0.000000 BFGS: 289 18:59:55 -1476.007055 0.000000 BFGS: 290 18:59:56 -1476.007053 0.000000 BFGS: 291 18:59:57 -1476.007056 0.000000 BFGS: 292 18:59:57 -1476.007053 0.000000 BFGS: 293 18:59:58 -1476.007055 0.000000 BFGS: 294 18:59:58 -1476.007052 0.000000 BFGS: 295 18:59:59 -1476.007054 0.000000 BFGS: 296 18:59:59 -1476.007055 0.000000 BFGS: 297 19:00:00 -1476.007053 0.000000 BFGS: 298 19:00:01 -1476.007055 0.000000 BFGS: 299 19:00:01 -1476.007054 0.000000 BFGS: 300 19:00:02 -1476.006716 0.000065 BFGS: 301 19:00:02 -1476.007054 0.000000 BFGS: 302 19:00:03 -1476.007056 0.000000 BFGS: 303 19:00:03 -1476.007051 0.000000 BFGS: 304 19:00:04 -1476.007055 0.000000 BFGS: 305 19:00:04 -1476.006718 0.000065 BFGS: 306 19:00:05 -1476.007055 0.000000 BFGS: 307 19:00:05 -1476.007051 0.000000 BFGS: 308 19:00:06 -1476.007056 0.000000 BFGS: 309 19:00:07 -1476.007053 0.000000 BFGS: 310 19:00:07 -1476.007055 0.000000 BFGS: 311 19:00:07 -1476.006718 0.000065 BFGS: 312 19:00:08 -1476.007052 0.000000 BFGS: 313 19:00:08 -1476.006719 0.000065 BFGS: 314 19:00:09 -1476.007049 0.000001 BFGS: 315 19:00:09 -1476.006719 0.000065 BFGS: 316 19:00:10 -1476.007057 0.000000 BFGS: 317 19:00:10 -1476.007053 0.000000 BFGS: 318 19:00:11 -1476.007055 0.000000 BFGS: 319 19:00:11 -1476.006719 0.000065 BFGS: 320 19:00:12 -1476.007054 0.000000 BFGS: 321 19:00:13 -1476.007054 0.000000 BFGS: 322 19:00:14 -1476.007051 0.000000 BFGS: 323 19:00:15 -1476.007055 0.000000 BFGS: 324 19:00:15 -1476.007053 0.000000 BFGS: 325 19:00:16 -1476.007055 0.000000 BFGS: 326 19:00:16 -1476.006718 0.000065 BFGS: 327 19:00:17 -1476.007055 0.000000 BFGS: 328 19:00:17 -1476.007053 0.000000 BFGS: 329 19:00:19 -1476.006719 0.000065 BFGS: 330 19:00:19 -1476.007054 0.000000 BFGS: 331 19:00:20 -1476.007053 0.000000 BFGS: 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-1476.007054 0.000001 BFGS: 9991 20:09:13 -1476.007057 0.000001 BFGS: 9992 20:09:13 -1476.006713 0.000065 BFGS: 9993 20:09:14 -1476.007054 0.000001 BFGS: 9994 20:09:15 -1476.007052 0.000001 BFGS: 9995 20:09:15 -1476.007055 0.000001 BFGS: 9996 20:09:15 -1476.007055 0.000001 BFGS: 9997 20:09:16 -1476.007050 0.000001 BFGS: 9998 20:09:16 -1476.007057 0.000001 BFGS: 9999 20:09:17 -1476.007054 0.000001 BFGS: 10000 20:09:17 -1476.007053 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.229509240289383e-07 eV/Angstrom Maximum stress component: 1.163071565630581e-08 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', '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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 3.35386080e-35] [7.50000000e-01 2.50000000e-01 1.19931418e-38] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [8.34828294e-01 0.00000000e+00 5.00000000e-01] [1.65171706e-01 0.00000000e+00 5.00000000e-01] [3.34828294e-01 5.00000000e-01 5.00000000e-01] [6.65171706e-01 5.00000000e-01 5.00000000e-01] [3.10794551e-36 7.88563202e-01 2.42675115e-01] [0.00000000e+00 2.11436798e-01 2.42675115e-01] [0.00000000e+00 7.88563202e-01 7.57324885e-01] [0.00000000e+00 2.11436798e-01 7.57324885e-01] [5.00000000e-01 2.88563202e-01 2.42675115e-01] [5.00000000e-01 7.11436798e-01 2.42675115e-01] [5.00000000e-01 2.88563202e-01 7.57324885e-01] [5.00000000e-01 7.11436798e-01 7.57324885e-01] [7.81272684e-01 0.00000000e+00 1.72518099e-01] [2.18727316e-01 0.00000000e+00 1.72518099e-01] [2.18727316e-01 0.00000000e+00 8.27481901e-01] [7.81272684e-01 0.00000000e+00 8.27481901e-01] [2.81272684e-01 5.00000000e-01 1.72518099e-01] [7.18727316e-01 5.00000000e-01 1.72518099e-01] [7.18727316e-01 5.00000000e-01 8.27481901e-01] [2.81272684e-01 5.00000000e-01 8.27481901e-01] [6.84164057e-01 9.07737318e-01 7.59710170e-36] [3.15835943e-01 9.22626822e-02 0.00000000e+00] [3.15835943e-01 9.07737318e-01 0.00000000e+00] [6.84164057e-01 9.22626822e-02 4.04910420e-36] [1.84164057e-01 4.07737318e-01 7.11924781e-36] [8.15835943e-01 5.92262682e-01 0.00000000e+00] [8.15835943e-01 4.07737318e-01 0.00000000e+00] [1.84164057e-01 5.92262682e-01 5.43485578e-36] [4.08073922e-01 2.86931769e-01 5.00000000e-01] [5.91926078e-01 7.13068231e-01 5.00000000e-01] [5.91926078e-01 2.86931769e-01 5.00000000e-01] [4.08073922e-01 7.13068231e-01 5.00000000e-01] [9.08073922e-01 7.86931769e-01 5.00000000e-01] [9.19260784e-02 2.13068231e-01 5.00000000e-01] [9.19260784e-02 7.86931769e-01 5.00000000e-01] [9.08073922e-01 2.13068231e-01 5.00000000e-01] [8.96461868e-01 9.08322975e-01 2.46957276e-01] [1.03538132e-01 9.16770250e-02 2.46957276e-01] [1.03538132e-01 9.08322975e-01 7.53042724e-01] [8.96461868e-01 9.16770250e-02 7.53042724e-01] [3.96461868e-01 4.08322975e-01 2.46957276e-01] [6.03538132e-01 5.91677025e-01 2.46957276e-01] [6.03538132e-01 4.08322975e-01 7.53042724e-01] [3.96461868e-01 5.91677025e-01 7.53042724e-01] [1.03538132e-01 9.16770250e-02 7.53042724e-01] [8.96461868e-01 9.08322975e-01 7.53042724e-01] [8.96461868e-01 9.16770250e-02 2.46957276e-01] [1.03538132e-01 9.08322975e-01 2.46957276e-01] [6.03538132e-01 5.91677025e-01 7.53042724e-01] [3.96461868e-01 4.08322975e-01 7.53042724e-01] [3.96461868e-01 5.91677025e-01 2.46957276e-01] [6.03538132e-01 4.08322975e-01 2.46957276e-01] [3.68967533e-01 2.35925356e-01 1.73444086e-01] [6.31032467e-01 7.64074644e-01 1.73444086e-01] [6.31032467e-01 2.35925356e-01 8.26555914e-01] [3.68967533e-01 7.64074644e-01 8.26555914e-01] [8.68967533e-01 7.35925356e-01 1.73444086e-01] [1.31032467e-01 2.64074644e-01 1.73444086e-01] [1.31032467e-01 7.35925356e-01 8.26555914e-01] [8.68967533e-01 2.64074644e-01 8.26555914e-01] [6.31032467e-01 7.64074644e-01 8.26555914e-01] [3.68967533e-01 2.35925356e-01 8.26555914e-01] [3.68967533e-01 7.64074644e-01 1.73444086e-01] [6.31032467e-01 2.35925356e-01 1.73444086e-01] [1.31032467e-01 2.64074644e-01 8.26555914e-01] [8.68967533e-01 7.35925356e-01 8.26555914e-01] [8.68967533e-01 2.64074644e-01 1.73444086e-01] [1.31032467e-01 7.35925356e-01 1.73444086e-01] [7.30331625e-01 3.28711215e-37 0.00000000e+00] [2.69668375e-01 0.00000000e+00 5.35122833e-37] [2.30331625e-01 5.00000000e-01 0.00000000e+00] [7.69668375e-01 5.00000000e-01 2.28475250e-37] [8.51950962e-01 4.02400140e-37 2.88471002e-01] [1.48049038e-01 0.00000000e+00 2.88471002e-01] [1.48049038e-01 0.00000000e+00 7.11528998e-01] [8.51950962e-01 1.02856026e-37 7.11528998e-01] [3.51950962e-01 5.00000000e-01 2.88471002e-01] [6.48049038e-01 5.00000000e-01 2.88471002e-01] [6.48049038e-01 5.00000000e-01 7.11528998e-01] [3.51950962e-01 5.00000000e-01 7.11528998e-01] [3.26174506e-01 2.01856004e-01 0.00000000e+00] [6.73825494e-01 7.98143996e-01 4.57155580e-36] [6.73825494e-01 2.01856004e-01 0.00000000e+00] [3.26174506e-01 7.98143996e-01 0.00000000e+00] [8.26174506e-01 7.01856004e-01 5.45867440e-36] [1.73825494e-01 2.98143996e-01 4.55996150e-36] [1.73825494e-01 7.01856004e-01 0.00000000e+00] [8.26174506e-01 2.98143996e-01 0.00000000e+00] [4.18273880e-01 3.02927908e-01 2.87814852e-01] [5.81726120e-01 6.97072092e-01 2.87814852e-01] [5.81726120e-01 3.02927908e-01 7.12185148e-01] [4.18273880e-01 6.97072092e-01 7.12185148e-01] [9.18273880e-01 8.02927908e-01 2.87814852e-01] [8.17261199e-02 1.97072092e-01 2.87814852e-01] [8.17261199e-02 8.02927908e-01 7.12185148e-01] [9.18273880e-01 1.97072092e-01 7.12185148e-01] [5.81726120e-01 6.97072092e-01 7.12185148e-01] [4.18273880e-01 3.02927908e-01 7.12185148e-01] [4.18273880e-01 6.97072092e-01 2.87814852e-01] [5.81726120e-01 3.02927908e-01 2.87814852e-01] [8.17261199e-02 1.97072092e-01 7.12185148e-01] [9.18273880e-01 8.02927908e-01 7.12185148e-01] [9.18273880e-01 1.97072092e-01 2.87814852e-01] [8.17261199e-02 8.02927908e-01 2.87814852e-01]] cellpar = Cell([[19.206389797515605, 8.054534318836272e-37, 0.0], [2.630150528034047e-36, 14.63729875328024, 0.0], [0.0, 0.0, 7.526973260656284]]) forces = [[-3.78779251e-30 -1.58847681e-67 0.00000000e+00] [ 3.55105548e-30 1.48919701e-67 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.53867515e-66 2.52586091e-29 0.00000000e+00] [-1.35430725e-07 -5.67952349e-45 0.00000000e+00] [ 1.35430725e-07 5.67952349e-45 0.00000000e+00] [-1.35430725e-07 -5.67952349e-45 0.00000000e+00] [ 1.35430725e-07 5.67952349e-45 0.00000000e+00] [ 3.03023401e-29 1.27087147e-07 4.30385538e-08] [-2.28360664e-44 -1.27087147e-07 4.30385538e-08] [ 2.28360664e-44 1.27087147e-07 -4.30385538e-08] [-2.28360664e-44 -1.27087147e-07 -4.30385538e-08] [ 1.51511700e-29 1.27087147e-07 4.30385538e-08] [-2.28360664e-44 -1.27087147e-07 4.30385538e-08] [ 2.28360664e-44 1.27087147e-07 -4.30385538e-08] [-2.28360664e-44 -1.27087147e-07 -4.30385538e-08] [-3.49583472e-08 -1.46603922e-45 -2.27265166e-08] [ 3.49583472e-08 1.46603922e-45 -2.27265166e-08] [ 3.49583472e-08 1.46603922e-45 2.27265166e-08] [-3.49583472e-08 -1.46603922e-45 2.27265166e-08] [-3.49583472e-08 -1.46603922e-45 -2.27265166e-08] [ 3.49583472e-08 1.46603922e-45 -2.27265166e-08] [ 3.49583472e-08 1.46603922e-45 2.27265166e-08] [-3.49583472e-08 -1.46603922e-45 2.27265166e-08] [-1.97629695e-08 3.42468811e-07 0.00000000e+00] [ 1.97629695e-08 -3.42468811e-07 0.00000000e+00] [ 1.97629695e-08 3.42468811e-07 0.00000000e+00] [-1.97629695e-08 -3.42468811e-07 0.00000000e+00] [-1.97629695e-08 3.42468811e-07 0.00000000e+00] [ 1.97629695e-08 -3.42468811e-07 0.00000000e+00] [ 1.97629695e-08 3.42468811e-07 0.00000000e+00] [-1.97629695e-08 -3.42468811e-07 0.00000000e+00] [-4.74748061e-08 1.24924371e-07 0.00000000e+00] [ 4.74748061e-08 -1.24924371e-07 0.00000000e+00] [ 4.74748061e-08 1.24924371e-07 0.00000000e+00] [-4.74748061e-08 -1.24924371e-07 0.00000000e+00] [-4.74748061e-08 1.24924371e-07 0.00000000e+00] [ 4.74748061e-08 -1.24924371e-07 0.00000000e+00] [ 4.74748061e-08 1.24924371e-07 0.00000000e+00] [-4.74748061e-08 -1.24924371e-07 0.00000000e+00] [-2.52385251e-08 1.77009906e-07 -4.35866243e-08] [ 2.52385251e-08 -1.77009906e-07 -4.35866243e-08] [ 2.52385251e-08 1.77009906e-07 4.35866243e-08] [-2.52385251e-08 -1.77009906e-07 4.35866243e-08] [-2.52385251e-08 1.77009906e-07 -4.35866243e-08] [ 2.52385251e-08 -1.77009906e-07 -4.35866243e-08] [ 2.52385251e-08 1.77009906e-07 4.35866243e-08] [-2.52385251e-08 -1.77009906e-07 4.35866243e-08] [ 2.52385251e-08 -1.77009906e-07 4.35866243e-08] [-2.52385251e-08 1.77009906e-07 4.35866243e-08] [-2.52385251e-08 -1.77009906e-07 -4.35866243e-08] [ 2.52385251e-08 1.77009906e-07 -4.35866243e-08] [ 2.52385251e-08 -1.77009906e-07 4.35866243e-08] [-2.52385251e-08 1.77009906e-07 4.35866243e-08] [-2.52385251e-08 -1.77009906e-07 -4.35866243e-08] [ 2.52385251e-08 1.77009906e-07 -4.35866243e-08] [ 1.00849355e-07 -1.00615108e-07 -3.50630353e-08] [-1.00849355e-07 1.00615108e-07 -3.50630353e-08] [-1.00849355e-07 -1.00615108e-07 3.50630353e-08] [ 1.00849355e-07 1.00615108e-07 3.50630353e-08] [ 1.00849355e-07 -1.00615108e-07 -3.50630353e-08] [-1.00849355e-07 1.00615108e-07 -3.50630353e-08] [-1.00849355e-07 -1.00615108e-07 3.50630353e-08] [ 1.00849355e-07 1.00615108e-07 3.50630353e-08] [-1.00849355e-07 1.00615108e-07 3.50630353e-08] [ 1.00849355e-07 -1.00615108e-07 3.50630353e-08] [ 1.00849355e-07 1.00615108e-07 -3.50630353e-08] [-1.00849355e-07 -1.00615108e-07 -3.50630353e-08] [-1.00849355e-07 1.00615108e-07 3.50630353e-08] [ 1.00849355e-07 -1.00615108e-07 3.50630353e-08] [ 1.00849355e-07 1.00615108e-07 -3.50630353e-08] [-1.00849355e-07 -1.00615108e-07 -3.50630353e-08] [-1.37825133e-08 -5.77993720e-46 0.00000000e+00] [ 1.37825133e-08 5.77993720e-46 0.00000000e+00] [-1.37825133e-08 -5.77993720e-46 0.00000000e+00] [ 1.37825133e-08 5.77993720e-46 0.00000000e+00] [ 2.71337394e-07 1.13790065e-44 2.23784268e-07] [-2.71337394e-07 -1.13790065e-44 2.23784268e-07] [-2.71337394e-07 -1.13790065e-44 -2.23784268e-07] [ 2.71337394e-07 -2.30935855e-29 -2.23784268e-07] [ 2.71337394e-07 1.13790065e-44 2.23784268e-07] [-2.71337394e-07 -1.13790065e-44 2.23784268e-07] [-2.71337394e-07 -1.13790065e-44 -2.23784268e-07] [ 2.71337394e-07 -2.30935855e-29 -2.23784268e-07] [-3.65055657e-08 5.22950924e-07 0.00000000e+00] [ 3.65055657e-08 -5.22950924e-07 0.00000000e+00] [ 3.65055657e-08 5.22950924e-07 0.00000000e+00] [-3.65055657e-08 -5.22950924e-07 0.00000000e+00] [-3.65055657e-08 5.22950924e-07 0.00000000e+00] [ 3.65055657e-08 -5.22950924e-07 0.00000000e+00] [ 3.65055657e-08 5.22950924e-07 0.00000000e+00] [-3.65055657e-08 -5.22950924e-07 0.00000000e+00] [-4.09058499e-07 -3.23300144e-07 -1.51339959e-07] [ 4.09058499e-07 3.23300144e-07 -1.51339959e-07] [ 4.09058499e-07 -3.23300144e-07 1.51339959e-07] [-4.09058499e-07 3.23300144e-07 1.51339959e-07] [-4.09058499e-07 -3.23300144e-07 -1.51339959e-07] [ 4.09058499e-07 3.23300144e-07 -1.51339959e-07] [ 4.09058499e-07 -3.23300144e-07 1.51339959e-07] [-4.09058499e-07 3.23300144e-07 1.51339959e-07] [ 4.09058499e-07 3.23300144e-07 1.51339959e-07] [-4.09058499e-07 -3.23300144e-07 1.51339959e-07] [-4.09058499e-07 3.23300144e-07 -1.51339959e-07] [ 4.09058499e-07 -3.23300144e-07 -1.51339959e-07] [ 4.09058499e-07 3.23300144e-07 1.51339959e-07] [-4.09058499e-07 -3.23300144e-07 1.51339959e-07] [-4.09058499e-07 3.23300144e-07 -1.51339959e-07] [ 4.09058499e-07 -3.23300144e-07 -1.51339959e-07]] stress = [ 9.24535828e-09 2.68767483e-09 1.16307157e-08 0.00000000e+00 0.00000000e+00 -7.01509839e-34] energy per atom = -13.666731967726424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0