element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A3BC6D2_oF192_43_3b_b_6b_2b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', '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: ['18.3115', '0.8922262', '0.39348497', '0.36286373', '0.23380678', '0.7453673', '0.36939137', '0.2445178', '0.52623677', '0.32401607', '0.16275425', '0.96596173', '0.48697395', '0.11010445', '0.88614754', '0.41280568', '0.080704381', '0.42903961', '0.27396152', '0.089172575', '0.31542403', '0.33412588', '0.2412522', '0.62849995', '0.3936987', '0.20835124', '0.96317775', '0.27523278', '0.13014206', '0.94951079', '0.43477789', '0.23486207', '0.32231612', '0.47570297', '0.14736911', '0.37460131', '0.34167617', '0.025210689', '0.3703171'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.51619322 0.11286373 0.7453673 ] [0.5054822 0.11939137 0.52623677] [0.58724575 0.07401607 0.96596173] [0.63989555 0.23697395 0.88614754] [0.66929562 0.16280568 0.42903961] [0.66082743 0.02396152 0.31542403] [0.5087478 0.08412588 0.62849995] [0.54164876 0.1436987 0.96317775] [0.61985794 0.02523278 0.94951079] [0.51513793 0.18477789 0.32231612] [0.60263089 0.22570297 0.37460131] [0.72478931 0.09167617 0.3703171 ]] spacegroup = 43 cell = [[16.338, 0, 0], [0, 18.3115, 0], [0, 0, 7.2053]] ========================================= Step Time Energy fmax BFGS: 0 16:21:49 -983.708431 16.2942 BFGS: 1 16:21:50 -994.092047 5.4476 BFGS: 2 16:21:51 -997.971459 1.5966 BFGS: 3 16:21:55 -996.065228 9.8986 BFGS: 4 16:22:00 -1000.033199 1.3754 BFGS: 5 16:22:04 -1000.730418 1.1849 BFGS: 6 16:22:10 -1000.443704 8.0027 BFGS: 7 16:22:17 -1001.906903 0.8216 BFGS: 8 16:22:21 -1002.120091 0.2690 BFGS: 9 16:22:27 -1002.223054 0.4336 BFGS: 10 16:22:32 -1002.362603 0.4040 BFGS: 11 16:22:36 -1002.442091 0.4763 BFGS: 12 16:22:42 -1002.482491 0.3785 BFGS: 13 16:22:49 -1002.517257 0.2215 BFGS: 14 16:22:55 -1002.563391 0.3046 BFGS: 15 16:23:00 -1002.595157 0.3469 BFGS: 16 16:23:08 -1002.628341 0.2082 BFGS: 17 16:23:15 -1002.643348 0.1000 BFGS: 18 16:23:21 -1002.659841 0.1629 BFGS: 19 16:23:26 -1002.688537 0.2562 BFGS: 20 16:23:30 -1002.706866 0.1939 BFGS: 21 16:23:33 -1002.722579 0.0869 BFGS: 22 16:23:38 -1002.735504 0.1005 BFGS: 23 16:23:44 -1002.749565 0.1653 BFGS: 24 16:23:48 -1002.760190 0.1425 BFGS: 25 16:23:56 -1002.766453 0.0948 BFGS: 26 16:23:59 -1002.771163 0.0988 BFGS: 27 16:24:03 -1002.778023 0.1370 BFGS: 28 16:24:06 -1002.788139 0.1441 BFGS: 29 16:24:10 -1002.798198 0.0911 BFGS: 30 16:24:13 -1002.804733 0.0866 BFGS: 31 16:24:19 -1002.808862 0.0829 BFGS: 32 16:24:25 -1002.812141 0.0834 BFGS: 33 16:24:34 -1002.813893 0.0750 BFGS: 34 16:24:44 -1002.813990 0.0722 BFGS: 35 16:25:00 -1002.813603 0.0701 BFGS: 36 16:25:04 -1002.813713 0.0693 BFGS: 37 16:25:07 -1002.814831 0.0682 BFGS: 38 16:25:09 -1002.816891 0.0618 BFGS: 39 16:25:10 -1002.819206 0.0569 BFGS: 40 16:25:12 -1002.821508 0.0532 BFGS: 41 16:25:14 -1002.823827 0.0662 BFGS: 42 16:25:25 -1002.825582 0.0590 BFGS: 43 16:25:33 -1002.826519 0.0572 BFGS: 44 16:25:39 -1002.827294 0.0630 BFGS: 45 16:25:42 -1002.828874 0.0897 BFGS: 46 16:25:46 -1002.831916 0.1082 BFGS: 47 16:25:50 -1002.835932 0.0948 BFGS: 48 16:25:54 -1002.840405 0.0677 BFGS: 49 16:25:59 -1002.844741 0.0475 BFGS: 50 16:26:02 -1002.848490 0.0494 BFGS: 51 16:26:04 -1002.852005 0.0848 BFGS: 52 16:26:07 -1002.855415 0.0920 BFGS: 53 16:26:09 -1002.858430 0.0822 BFGS: 54 16:26:12 -1002.859377 0.0538 BFGS: 55 16:26:13 -1002.859976 0.0533 BFGS: 56 16:26:16 -1002.861176 0.0591 BFGS: 57 16:26:18 -1002.862983 0.0603 BFGS: 58 16:26:23 -1002.866301 0.0493 BFGS: 59 16:26:28 -1002.869972 0.0506 BFGS: 60 16:26:30 -1002.873303 0.0521 BFGS: 61 16:26:33 -1002.876131 0.0544 BFGS: 62 16:26:39 -1002.878310 0.0539 BFGS: 63 16:26:46 -1002.879454 0.0538 BFGS: 64 16:26:49 -1002.880272 0.0534 BFGS: 65 16:26:52 -1002.881545 0.0527 BFGS: 66 16:26:56 -1002.884009 0.0559 BFGS: 67 16:26:58 -1002.887802 0.0528 BFGS: 68 16:27:01 -1002.892100 0.0515 BFGS: 69 16:27:07 -1002.896319 0.0521 BFGS: 70 16:27:13 -1002.899950 0.0571 BFGS: 71 16:27:16 -1002.902517 0.0548 BFGS: 72 16:27:19 -1002.903616 0.0567 BFGS: 73 16:27:25 -1002.903543 0.0584 BFGS: 74 16:27:29 -1002.902610 0.0603 BFGS: 75 16:27:32 -1002.902000 0.0623 BFGS: 76 16:27:35 -1002.902400 0.0641 BFGS: 77 16:27:39 -1002.903444 0.0651 BFGS: 78 16:27:41 -1002.905142 0.0655 BFGS: 79 16:27:46 -1002.907171 0.0654 BFGS: 80 16:27:51 -1002.909217 0.0651 BFGS: 81 16:27:53 -1002.910465 0.0647 BFGS: 82 16:27:58 -1002.910614 0.0646 BFGS: 83 16:28:02 -1002.909804 0.0652 BFGS: 84 16:28:04 -1002.909033 0.0662 BFGS: 85 16:28:08 -1002.908692 0.0675 BFGS: 86 16:28:11 -1002.909090 0.0686 BFGS: 87 16:28:14 -1002.910577 0.0692 BFGS: 88 16:28:15 -1002.912717 0.0689 BFGS: 89 16:28:26 -1002.915102 0.0791 BFGS: 90 16:28:32 -1002.917360 0.0845 BFGS: 91 16:28:35 -1002.919925 0.0862 BFGS: 92 16:28:37 -1002.922521 0.0856 BFGS: 93 16:28:48 -1002.925127 0.0839 BFGS: 94 16:28:55 -1002.927731 0.0815 BFGS: 95 16:28:59 -1002.930325 0.0788 BFGS: 96 16:29:02 -1002.932901 0.0758 BFGS: 97 16:29:05 -1002.935456 0.0728 BFGS: 98 16:29:10 -1002.937984 0.0698 BFGS: 99 16:29:12 -1002.940482 0.0667 BFGS: 100 16:29:15 -1002.942946 0.0637 BFGS: 101 16:29:19 -1002.945373 0.0608 BFGS: 102 16:29:23 -1002.947761 0.0579 BFGS: 103 16:29:25 -1002.950108 0.0551 BFGS: 104 16:29:27 -1002.952414 0.0524 BFGS: 105 16:29:30 -1002.954678 0.0497 BFGS: 106 16:29:32 -1002.956898 0.0471 BFGS: 107 16:29:34 -1002.959076 0.0461 BFGS: 108 16:29:35 -1002.961211 0.0451 BFGS: 109 16:29:36 -1002.963304 0.0442 BFGS: 110 16:29:38 -1002.965356 0.0433 BFGS: 111 16:29:39 -1002.967368 0.0423 BFGS: 112 16:29:42 -1002.969340 0.0414 BFGS: 113 16:29:47 -1002.971275 0.0405 BFGS: 114 16:29:51 -1002.973173 0.0396 BFGS: 115 16:29:52 -1002.975036 0.0387 BFGS: 116 16:29:53 -1002.976865 0.0378 BFGS: 117 16:29:59 -1002.978661 0.0369 BFGS: 118 16:30:02 -1002.980425 0.0361 BFGS: 119 16:30:04 -1002.982160 0.0353 BFGS: 120 16:30:07 -1002.983865 0.0344 BFGS: 121 16:30:10 -1002.985543 0.0337 BFGS: 122 16:30:13 -1002.987194 0.0329 BFGS: 123 16:30:18 -1002.988820 0.0322 BFGS: 124 16:30:20 -1002.990422 0.0315 BFGS: 125 16:30:22 -1002.992000 0.0308 BFGS: 126 16:30:23 -1002.993556 0.0302 BFGS: 127 16:30:32 -1002.995091 0.0295 BFGS: 128 16:30:37 -1002.996606 0.0289 BFGS: 129 16:30:42 -1002.998102 0.0284 BFGS: 130 16:30:50 -1002.999579 0.0278 BFGS: 131 16:30:54 -1003.001038 0.0273 BFGS: 132 16:30:58 -1003.002479 0.0269 BFGS: 133 16:31:02 -1003.003905 0.0264 BFGS: 134 16:31:06 -1003.005315 0.0260 BFGS: 135 16:31:09 -1003.006709 0.0256 BFGS: 136 16:31:13 -1003.008089 0.0252 BFGS: 137 16:31:22 -1003.009173 0.0249 BFGS: 138 16:31:25 -1003.011102 0.0265 BFGS: 139 16:31:28 -1003.012855 0.0262 BFGS: 140 16:31:35 -1003.014504 0.0259 BFGS: 141 16:31:41 -1003.016053 0.0258 BFGS: 142 16:31:45 -1003.017516 0.0257 BFGS: 143 16:31:46 -1003.018903 0.0257 BFGS: 144 16:31:50 -1003.020226 0.0258 BFGS: 145 16:31:56 -1003.021492 0.0267 BFGS: 146 16:32:10 -1003.022711 0.0275 BFGS: 147 16:32:13 -1003.023887 0.0281 BFGS: 148 16:32:15 -1003.025026 0.0286 BFGS: 149 16:32:17 -1003.026132 0.0289 BFGS: 150 16:32:19 -1003.027207 0.0291 BFGS: 151 16:32:20 -1003.028255 0.0291 BFGS: 152 16:32:23 -1003.029276 0.0290 BFGS: 153 16:32:27 -1003.030273 0.0287 BFGS: 154 16:32:32 -1003.031245 0.0282 BFGS: 155 16:32:35 -1003.032193 0.0276 BFGS: 156 16:32:43 -1003.033116 0.0268 BFGS: 157 16:32:51 -1003.034012 0.0269 BFGS: 158 16:32:54 -1003.034880 0.0270 BFGS: 159 16:32:56 -1003.035718 0.0269 BFGS: 160 16:32:58 -1003.036521 0.0267 BFGS: 161 16:33:01 -1003.037284 0.0263 BFGS: 162 16:33:06 -1003.038001 0.0258 BFGS: 163 16:33:08 -1003.038663 0.0249 BFGS: 164 16:33:12 -1003.039254 0.0238 BFGS: 165 16:33:13 -1003.039746 0.0222 BFGS: 166 16:33:15 -1003.040066 0.0197 BFGS: 167 16:33:18 -1003.040094 0.0168 BFGS: 168 16:33:20 -1003.040309 0.0151 BFGS: 169 16:33:25 -1003.040710 0.0142 BFGS: 170 16:33:27 -1003.041151 0.0134 BFGS: 171 16:33:29 -1003.041615 0.0128 BFGS: 172 16:33:30 -1003.042095 0.0121 BFGS: 173 16:33:32 -1003.042589 0.0115 BFGS: 174 16:33:34 -1003.043112 0.0108 BFGS: 175 16:33:36 -1003.043711 0.0106 BFGS: 176 16:33:40 -1003.044473 0.0094 BFGS: 177 16:33:45 -1003.045073 0.0094 BFGS: 178 16:33:46 -1003.045782 0.0106 BFGS: 179 16:33:50 -1003.046215 0.0113 BFGS: 180 16:33:54 -1003.046533 0.0118 BFGS: 181 16:33:56 -1003.046779 0.0122 BFGS: 182 16:33:59 -1003.046972 0.0125 BFGS: 183 16:34:06 -1003.047126 0.0128 BFGS: 184 16:34:09 -1003.047252 0.0130 BFGS: 185 16:34:10 -1003.047360 0.0131 BFGS: 186 16:34:13 -1003.047448 0.0131 BFGS: 187 16:34:17 -1003.047454 0.0127 BFGS: 188 16:34:19 -1003.047362 0.0119 BFGS: 189 16:34:23 -1003.047305 0.0112 BFGS: 190 16:34:27 -1003.047278 0.0106 BFGS: 191 16:34:29 -1003.047276 0.0099 BFGS: 192 16:34:32 -1003.047300 0.0090 BFGS: 193 16:34:34 -1003.047322 0.0082 BFGS: 194 16:34:36 -1003.047433 0.0084 BFGS: 195 16:34:39 -1003.047596 0.0085 BFGS: 196 16:34:40 -1003.047731 0.0085 BFGS: 197 16:34:43 -1003.047853 0.0088 BFGS: 198 16:34:45 -1003.048120 0.0092 BFGS: 199 16:34:47 -1003.048447 0.0094 BFGS: 200 16:34:52 -1003.048730 0.0094 BFGS: 201 16:34:56 -1003.048775 0.0089 BFGS: 202 16:34:58 -1003.048676 0.0084 BFGS: 203 16:35:02 -1003.048559 0.0081 BFGS: 204 16:35:05 -1003.048460 0.0080 BFGS: 205 16:35:11 -1003.048434 0.0080 BFGS: 206 16:35:16 -1003.048462 0.0080 BFGS: 207 16:35:22 -1003.048497 0.0081 BFGS: 208 16:35:26 -1003.048548 0.0082 BFGS: 209 16:35:28 -1003.048609 0.0085 BFGS: 210 16:35:33 -1003.048670 0.0089 BFGS: 211 16:35:37 -1003.048717 0.0117 BFGS: 212 16:35:39 -1003.048768 0.0108 BFGS: 213 16:35:40 -1003.048870 0.0077 BFGS: 214 16:35:42 -1003.049046 0.0072 BFGS: 215 16:35:45 -1003.049288 0.0079 BFGS: 216 16:35:47 -1003.049557 0.0083 BFGS: 217 16:35:50 -1003.049813 0.0084 BFGS: 218 16:35:54 -1003.050066 0.0079 BFGS: 219 16:35:58 -1003.050294 0.0122 BFGS: 220 16:36:02 -1003.050353 0.0198 BFGS: 221 16:36:04 -1003.050131 0.0236 BFGS: 222 16:36:05 -1003.049706 0.0235 BFGS: 223 16:36:08 -1003.049057 0.0195 BFGS: 224 16:36:11 -1003.048073 0.0120 BFGS: 225 16:36:14 -1003.047574 0.0056 BFGS: 226 16:36:17 -1003.047543 0.0037 BFGS: 227 16:36:22 -1003.047659 0.0064 BFGS: 228 16:36:25 -1003.047868 0.0099 BFGS: 229 16:36:28 -1003.048307 0.0136 BFGS: 230 16:36:30 -1003.048839 0.0135 BFGS: 231 16:36:31 -1003.049207 0.0081 BFGS: 232 16:36:33 -1003.049231 0.0022 BFGS: 233 16:36:36 -1003.049169 0.0004 BFGS: 234 16:36:40 -1003.049153 0.0002 BFGS: 235 16:36:41 -1003.049155 0.0000 BFGS: 236 16:36:46 -1003.049158 0.0000 BFGS: 237 16:36:48 -1003.049159 0.0000 BFGS: 238 16:36:51 -1003.049159 0.0000 BFGS: 239 16:36:56 -1003.049159 0.0000 BFGS: 240 16:37:00 -1003.049159 0.0000 BFGS: 241 16:37:06 -1003.049159 0.0000 BFGS: 242 16:37:10 -1003.049159 0.0000 BFGS: 243 16:37:13 -1003.049159 0.0000 BFGS: 244 16:37:21 -1003.049159 0.0000 BFGS: 245 16:37:24 -1003.049159 0.0000 BFGS: 246 16:37:25 -1003.049159 0.0000 BFGS: 247 16:37:29 -1003.049159 0.0000 BFGS: 248 16:37:32 -1003.049159 0.0000 BFGS: 249 16:37:39 -1003.049159 0.0000 BFGS: 250 16:37:41 -1003.049159 0.0000 BFGS: 251 16:37:42 -1003.049159 0.0000 BFGS: 252 16:37:44 -1003.049159 0.0000 BFGS: 253 16:37:49 -1003.049159 0.0000 BFGS: 254 16:37:50 -1003.049159 0.0000 BFGS: 255 16:37:54 -1003.049159 0.0000 BFGS: 256 16:38:00 -1003.049159 0.0000 BFGS: 257 16:38:04 -1003.049159 0.0000 BFGS: 258 16:38:09 -1003.049159 0.0000 BFGS: 259 16:38:12 -1003.049159 0.0000 BFGS: 260 16:38:16 -1003.049159 0.0000 BFGS: 261 16:38:20 -1003.049159 0.0000 BFGS: 262 16:38:25 -1003.049159 0.0000 BFGS: 263 16:38:31 -1003.049159 0.0000 BFGS: 264 16:38:34 -1003.049159 0.0000 BFGS: 265 16:38:36 -1003.049159 0.0000 BFGS: 266 16:38:40 -1003.049159 0.0000 BFGS: 267 16:38:45 -1003.049159 0.0000 BFGS: 268 16:38:50 -1003.049159 0.0000 BFGS: 269 16:38:54 -1003.049159 0.0000 BFGS: 270 16:38:57 -1003.049159 0.0000 BFGS: 271 16:38:59 -1003.049159 0.0000 BFGS: 272 16:39:02 -1003.049159 0.0000 BFGS: 273 16:39:04 -1003.049159 0.0000 BFGS: 274 16:39:07 -1003.049159 0.0000 BFGS: 275 16:39:10 -1003.049159 0.0000 BFGS: 276 16:39:11 -1003.049159 0.0000 BFGS: 277 16:39:13 -1003.049159 0.0000 BFGS: 278 16:39:15 -1003.049159 0.0000 BFGS: 279 16:39:16 -1003.049159 0.0000 BFGS: 280 16:39:19 -1003.049159 0.0000 BFGS: 281 16:39:24 -1003.049159 0.0000 BFGS: 282 16:39:25 -1003.049159 0.0000 BFGS: 283 16:39:26 -1003.049159 0.0000 BFGS: 284 16:39:28 -1003.049159 0.0000 BFGS: 285 16:39:30 -1003.049159 0.0000 BFGS: 286 16:39:31 -1003.049159 0.0000 BFGS: 287 16:39:33 -1003.049159 0.0000 BFGS: 288 16:39:37 -1003.049159 0.0000 BFGS: 289 16:39:44 -1003.049159 0.0000 BFGS: 290 16:39:47 -1003.049159 0.0000 BFGS: 291 16:39:50 -1003.049159 0.0000 BFGS: 292 16:39:52 -1003.049159 0.0000 BFGS: 293 16:39:54 -1003.049159 0.0000 BFGS: 294 16:39:56 -1003.049159 0.0000 BFGS: 295 16:39:57 -1003.049159 0.0000 BFGS: 296 16:39:59 -1003.049159 0.0000 BFGS: 297 16:40:00 -1003.049159 0.0000 BFGS: 298 16:40:03 -1003.049159 0.0000 BFGS: 299 16:40:05 -1003.049159 0.0000 BFGS: 300 16:40:09 -1003.049159 0.0000 BFGS: 301 16:40:12 -1003.049159 0.0000 BFGS: 302 16:40:14 -1003.049159 0.0000 BFGS: 303 16:40:16 -1003.049159 0.0000 BFGS: 304 16:40:20 -1003.049159 0.0000 BFGS: 305 16:40:25 -1003.049159 0.0000 BFGS: 306 16:40:30 -1003.049159 0.0000 BFGS: 307 16:40:35 -1003.049159 0.0000 BFGS: 308 16:40:38 -1003.049159 0.0000 BFGS: 309 16:40:42 -1003.049159 0.0000 BFGS: 310 16:40:46 -1003.049159 0.0000 BFGS: 311 16:40:48 -1003.049159 0.0000 BFGS: 312 16:40:52 -1003.049159 0.0000 BFGS: 313 16:40:54 -1003.049159 0.0000 BFGS: 314 16:41:00 -1003.049159 0.0000 BFGS: 315 16:41:03 -1003.049159 0.0000 BFGS: 316 16:41:06 -1003.049159 0.0000 BFGS: 317 16:41:08 -1003.049159 0.0000 BFGS: 318 16:41:12 -1003.049159 0.0000 BFGS: 319 16:41:13 -1003.049159 0.0000 BFGS: 320 16:41:13 -1003.049159 0.0000 BFGS: 321 16:41:14 -1003.049159 0.0000 BFGS: 322 16:41:16 -1003.049159 0.0000 BFGS: 323 16:41:19 -1003.049159 0.0000 BFGS: 324 16:41:21 -1003.049159 0.0000 BFGS: 325 16:41:22 -1003.049159 0.0000 BFGS: 326 16:41:24 -1003.049159 0.0000 BFGS: 327 16:41:27 -1003.049159 0.0000 BFGS: 328 16:41:29 -1003.049159 0.0000 BFGS: 329 16:41:30 -1003.049159 0.0000 BFGS: 330 16:41:33 -1003.049159 0.0000 BFGS: 331 16:41:37 -1003.049159 0.0000 BFGS: 332 16:41:40 -1003.049159 0.0000 BFGS: 333 16:41:43 -1003.049159 0.0000 BFGS: 334 16:41:47 -1003.049159 0.0000 BFGS: 335 16:41:50 -1003.049159 0.0000 BFGS: 336 16:41:52 -1003.049159 0.0000 BFGS: 337 16:41:59 -1003.049159 0.0000 BFGS: 338 16:42:03 -1003.049159 0.0000 BFGS: 339 16:42:05 -1003.049159 0.0000 BFGS: 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17:30:16 -1003.049159 0.0000 BFGS: 1508 17:30:21 -1003.049159 0.0000 BFGS: 1509 17:30:25 -1003.049159 0.0000 BFGS: 1510 17:30:31 -1003.049159 0.0000 BFGS: 1511 17:30:33 -1003.049159 0.0000 BFGS: 1512 17:30:36 -1003.049159 0.0000 BFGS: 1513 17:30:41 -1003.049159 0.0000 BFGS: 1514 17:30:44 -1003.049159 0.0000 BFGS: 1515 17:30:46 -1003.049159 0.0000 BFGS: 1516 17:30:47 -1003.049159 0.0000 BFGS: 1517 17:30:50 -1003.049159 0.0000 BFGS: 1518 17:30:51 -1003.049159 0.0000 BFGS: 1519 17:30:52 -1003.049159 0.0000 BFGS: 1520 17:30:53 -1003.049159 0.0000 BFGS: 1521 17:30:54 -1003.049159 0.0000 BFGS: 1522 17:30:56 -1003.049159 0.0000 BFGS: 1523 17:31:00 -1003.049159 0.0000 BFGS: 1524 17:31:01 -1003.049159 0.0000 BFGS: 1525 17:31:03 -1003.049159 0.0000 BFGS: 1526 17:31:04 -1003.049159 0.0000 BFGS: 1527 17:31:05 -1003.049159 0.0000 BFGS: 1528 17:31:06 -1003.049159 0.0000 BFGS: 1529 17:31:08 -1003.049159 0.0000 BFGS: 1530 17:31:10 -1003.049159 0.0000 BFGS: 1531 17:31:11 -1003.049159 0.0000 BFGS: 1532 17:31:13 -1003.049159 0.0000 BFGS: 1533 17:31:15 -1003.049159 0.0000 BFGS: 1534 17:31:19 -1003.049159 0.0000 BFGS: 1535 17:31:21 -1003.049159 0.0000 BFGS: 1536 17:31:26 -1003.049159 0.0000 BFGS: 1537 17:31:28 -1003.049159 0.0000 BFGS: 1538 17:31:30 -1003.049159 0.0000 BFGS: 1539 17:31:32 -1003.049159 0.0000 BFGS: 1540 17:31:36 -1003.049159 0.0000 BFGS: 1541 17:31:38 -1003.049159 0.0000 BFGS: 1542 17:31:41 -1003.049159 0.0000 BFGS: 1543 17:31:45 -1003.049159 0.0000 BFGS: 1544 17:31:47 -1003.049159 0.0000 BFGS: 1545 17:31:48 -1003.049159 0.0000 BFGS: 1546 17:31:51 -1003.049159 0.0000 BFGS: 1547 17:31:55 -1003.049159 0.0000 BFGS: 1548 17:31:58 -1003.049159 0.0000 BFGS: 1549 17:32:04 -1003.049159 0.0000 BFGS: 1550 17:32:07 -1003.049159 0.0000 BFGS: 1551 17:32:10 -1003.049159 0.0000 BFGS: 1552 17:32:12 -1003.049159 0.0000 BFGS: 1553 17:32:14 -1003.049159 0.0000 BFGS: 1554 17:32:16 -1003.049159 0.0000 BFGS: 1555 17:32:19 -1003.049159 0.0000 BFGS: 1556 17:32:21 -1003.049159 0.0000 BFGS: 1557 17:32:23 -1003.049159 0.0000 BFGS: 1558 17:32:23 -1003.049159 0.0000 BFGS: 1559 17:32:26 -1003.049159 0.0000 BFGS: 1560 17:32:27 -1003.049159 0.0000 BFGS: 1561 17:32:29 -1003.049159 0.0000 BFGS: 1562 17:32:31 -1003.049159 0.0000 BFGS: 1563 17:32:34 -1003.049159 0.0000 BFGS: 1564 17:32:36 -1003.049159 0.0000 BFGS: 1565 17:32:37 -1003.049159 0.0000 BFGS: 1566 17:32:39 -1003.049159 0.0000 BFGS: 1567 17:32:40 -1003.049159 0.0000 BFGS: 1568 17:32:42 -1003.049159 0.0000 BFGS: 1569 17:32:43 -1003.049159 0.0000 BFGS: 1570 17:32:46 -1003.049159 0.0000 BFGS: 1571 17:32:47 -1003.049159 0.0000 BFGS: 1572 17:32:50 -1003.049159 0.0000 BFGS: 1573 17:32:52 -1003.049159 0.0000 BFGS: 1574 17:32:55 -1003.049159 0.0000 BFGS: 1575 17:32:58 -1003.049159 0.0000 BFGS: 1576 17:33:04 -1003.049159 0.0000 BFGS: 1577 17:33:08 -1003.049159 0.0000 BFGS: 1578 17:33:10 -1003.049159 0.0000 BFGS: 1579 17:33:12 -1003.049159 0.0000 BFGS: 1580 17:33:14 -1003.049159 0.0000 BFGS: 1581 17:33:17 -1003.049159 0.0000 BFGS: 1582 17:33:19 -1003.049159 0.0000 BFGS: 1583 17:33:21 -1003.049159 0.0000 BFGS: 1584 17:33:25 -1003.049159 0.0000 BFGS: 1585 17:33:26 -1003.049159 0.0000 BFGS: 1586 17:33:29 -1003.049159 0.0000 BFGS: 1587 17:33:31 -1003.049159 0.0000 BFGS: 1588 17:33:33 -1003.049159 0.0000 BFGS: 1589 17:33:35 -1003.049159 0.0000 BFGS: 1590 17:33:38 -1003.049159 0.0000 BFGS: 1591 17:33:40 -1003.049159 0.0000 BFGS: 1592 17:33:42 -1003.049159 0.0000 BFGS: 1593 17:33:44 -1003.049159 0.0000 BFGS: 1594 17:33:46 -1003.049159 0.0000 BFGS: 1595 17:33:48 -1003.049159 0.0000 BFGS: 1596 17:33:49 -1003.049159 0.0000 BFGS: 1597 17:33:52 -1003.049159 0.0000 BFGS: 1598 17:33:55 -1003.049159 0.0000 BFGS: 1599 17:34:01 -1003.049159 0.0000 BFGS: 1600 17:34:04 -1003.049159 0.0000 BFGS: 1601 17:34:05 -1003.049159 0.0000 BFGS: 1602 17:34:07 -1003.049159 0.0000 BFGS: 1603 17:34:08 -1003.049159 0.0000 BFGS: 1604 17:34:11 -1003.049159 0.0000 BFGS: 1605 17:34:14 -1003.049159 0.0000 BFGS: 1606 17:34:15 -1003.049159 0.0000 BFGS: 1607 17:34:16 -1003.049159 0.0000 BFGS: 1608 17:34:17 -1003.049159 0.0000 BFGS: 1609 17:34:18 -1003.049159 0.0000 BFGS: 1610 17:34:20 -1003.049159 0.0000 BFGS: 1611 17:34:22 -1003.049159 0.0000 BFGS: 1612 17:34:23 -1003.049159 0.0000 BFGS: 1613 17:34:25 -1003.049159 0.0000 BFGS: 1614 17:34:26 -1003.049159 0.0000 BFGS: 1615 17:34:28 -1003.049159 0.0000 BFGS: 1616 17:34:29 -1003.049159 0.0000 BFGS: 1617 17:34:30 -1003.049159 0.0000 Minimization converged after 1617 steps. Maximum force component: 8.13167004782388e-09 eV/Angstrom Maximum stress component: 9.039816464312158e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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'] basis = [[0.51482837 0.11105275 0.76165336] [0.48517163 0.88894725 0.76165336] [0.76482837 0.13894725 0.01165336] [0.73517163 0.36105275 0.01165336] [0.51482837 0.61105275 0.26165336] [0.48517163 0.38894725 0.26165336] [0.76482837 0.63894725 0.51165336] [0.73517163 0.86105275 0.51165336] [0.01482837 0.11105275 0.26165336] [0.98517163 0.88894725 0.26165336] [0.26482837 0.13894725 0.51165336] [0.23517163 0.36105275 0.51165336] [0.01482837 0.61105275 0.76165336] [0.98517163 0.38894725 0.76165336] [0.26482837 0.63894725 0.01165336] [0.23517163 0.86105275 0.01165336] [0.50938736 0.12251034 0.54214551] [0.49061264 0.87748966 0.54214551] [0.75938736 0.12748966 0.79214551] [0.74061264 0.37251034 0.79214551] [0.50938736 0.62251034 0.04214551] [0.49061264 0.37748966 0.04214551] [0.75938736 0.62748966 0.29214551] [0.74061264 0.87251034 0.29214551] [0.00938736 0.12251034 0.04214551] [0.99061264 0.87748966 0.04214551] [0.25938736 0.12748966 0.29214551] [0.24061264 0.37251034 0.29214551] [0.00938736 0.62251034 0.54214551] [0.99061264 0.37748966 0.54214551] [0.25938736 0.62748966 0.79214551] [0.24061264 0.87251034 0.79214551] [0.58060948 0.06825694 0.97778223] [0.41939052 0.93174306 0.97778223] [0.83060948 0.18174306 0.22778223] [0.66939052 0.31825694 0.22778223] [0.58060948 0.56825694 0.47778223] [0.41939052 0.43174306 0.47778223] [0.83060948 0.68174306 0.72778223] [0.66939052 0.81825694 0.72778223] [0.08060948 0.06825694 0.47778223] [0.91939052 0.93174306 0.47778223] [0.33060948 0.18174306 0.72778223] [0.16939052 0.31825694 0.72778223] [0.08060948 0.56825694 0.97778223] [0.91939052 0.43174306 0.97778223] [0.33060948 0.68174306 0.22778223] [0.16939052 0.81825694 0.22778223] [0.6314841 0.22945268 0.8756103 ] [0.3685159 0.77054732 0.8756103 ] [0.8814841 0.02054732 0.1256103 ] [0.6185159 0.47945268 0.1256103 ] [0.6314841 0.72945268 0.3756103 ] [0.3685159 0.27054732 0.3756103 ] [0.8814841 0.52054732 0.6256103 ] [0.6185159 0.97945268 0.6256103 ] [0.1314841 0.22945268 0.3756103 ] [0.8685159 0.77054732 0.3756103 ] [0.3814841 0.02054732 0.6256103 ] [0.1185159 0.47945268 0.6256103 ] [0.1314841 0.72945268 0.8756103 ] [0.8685159 0.27054732 0.8756103 ] [0.3814841 0.52054732 0.1256103 ] [0.1185159 0.97945268 0.1256103 ] [0.66938703 0.16233209 0.42144671] [0.33061297 0.83766791 0.42144671] [0.91938703 0.08766791 0.67144671] [0.58061297 0.41233209 0.67144671] [0.66938703 0.66233209 0.92144671] [0.33061297 0.33766791 0.92144671] [0.91938703 0.58766791 0.17144671] [0.58061297 0.91233209 0.17144671] [0.16938703 0.16233209 0.92144671] [0.83061297 0.83766791 0.92144671] [0.41938703 0.08766791 0.17144671] [0.08061297 0.41233209 0.17144671] [0.16938703 0.66233209 0.42144671] [0.83061297 0.33766791 0.42144671] [0.41938703 0.58766791 0.67144671] [0.08061297 0.91233209 0.67144671] [0.65845325 0.02705868 0.29585308] [0.34154675 0.97294132 0.29585308] [0.90845325 0.22294132 0.54585308] [0.59154675 0.27705868 0.54585308] [0.65845325 0.52705868 0.79585308] [0.34154675 0.47294132 0.79585308] [0.90845325 0.72294132 0.04585308] [0.59154675 0.77705868 0.04585308] [0.15845325 0.02705868 0.79585308] [0.84154675 0.97294132 0.79585308] [0.40845325 0.22294132 0.04585308] [0.09154675 0.27705868 0.04585308] [0.15845325 0.52705868 0.29585308] [0.84154675 0.47294132 0.29585308] [0.40845325 0.72294132 0.54585308] [0.09154675 0.77705868 0.54585308] [0.51019271 0.08632388 0.63743413] [0.48980729 0.91367612 0.63743413] [0.76019271 0.16367612 0.88743413] [0.73980729 0.33632388 0.88743413] [0.51019271 0.58632388 0.13743413] [0.48980729 0.41367612 0.13743413] [0.76019271 0.66367612 0.38743413] [0.73980729 0.83632388 0.38743413] [0.01019271 0.08632388 0.13743413] [0.98980729 0.91367612 0.13743413] [0.26019271 0.16367612 0.38743413] [0.23980729 0.33632388 0.38743413] [0.01019271 0.58632388 0.63743413] [0.98980729 0.41367612 0.63743413] [0.26019271 0.66367612 0.88743413] [0.23980729 0.83632388 0.88743413] [0.53954828 0.14629259 0.96540134] [0.46045172 0.85370741 0.96540134] [0.78954828 0.10370741 0.21540134] [0.71045172 0.39629259 0.21540134] [0.53954828 0.64629259 0.46540134] [0.46045172 0.35370741 0.46540134] [0.78954828 0.60370741 0.71540134] [0.71045172 0.89629259 0.71540134] [0.03954828 0.14629259 0.46540134] [0.96045172 0.85370741 0.46540134] [0.28954828 0.10370741 0.71540134] [0.21045172 0.39629259 0.71540134] [0.03954828 0.64629259 0.96540134] [0.96045172 0.35370741 0.96540134] [0.28954828 0.60370741 0.21540134] [0.21045172 0.89629259 0.21540134] [0.61262671 0.02064348 0.95168599] [0.38737329 0.97935652 0.95168599] [0.86262671 0.22935652 0.20168599] [0.63737329 0.27064348 0.20168599] [0.61262671 0.52064348 0.45168599] [0.38737329 0.47935652 0.45168599] [0.86262671 0.72935652 0.70168599] [0.63737329 0.77064348 0.70168599] [0.11262671 0.02064348 0.45168599] [0.88737329 0.97935652 0.45168599] [0.36262671 0.22935652 0.70168599] [0.13737329 0.27064348 0.70168599] [0.11262671 0.52064348 0.95168599] [0.88737329 0.47935652 0.95168599] [0.36262671 0.72935652 0.20168599] [0.13737329 0.77064348 0.20168599] [0.51369952 0.18957479 0.30737529] [0.48630048 0.81042521 0.30737529] [0.76369952 0.06042521 0.55737529] [0.73630048 0.43957479 0.55737529] [0.51369952 0.68957479 0.80737529] [0.48630048 0.31042521 0.80737529] [0.76369952 0.56042521 0.05737529] [0.73630048 0.93957479 0.05737529] [0.01369952 0.18957479 0.80737529] [0.98630048 0.81042521 0.80737529] [0.26369952 0.06042521 0.05737529] [0.23630048 0.43957479 0.05737529] [0.01369952 0.68957479 0.30737529] [0.98630048 0.31042521 0.30737529] [0.26369952 0.56042521 0.55737529] [0.23630048 0.93957479 0.55737529] [0.60313946 0.22395576 0.3711225 ] [0.39686054 0.77604424 0.3711225 ] [0.85313946 0.02604424 0.6211225 ] [0.64686054 0.47395576 0.6211225 ] [0.60313946 0.72395576 0.8711225 ] [0.39686054 0.27604424 0.8711225 ] [0.85313946 0.52604424 0.1211225 ] [0.64686054 0.97395576 0.1211225 ] [0.10313946 0.22395576 0.8711225 ] [0.89686054 0.77604424 0.8711225 ] [0.35313946 0.02604424 0.1211225 ] [0.14686054 0.47395576 0.1211225 ] [0.10313946 0.72395576 0.3711225 ] [0.89686054 0.27604424 0.3711225 ] [0.35313946 0.52604424 0.6211225 ] [0.14686054 0.97395576 0.6211225 ] [0.71968143 0.09065595 0.36908957] [0.28031857 0.90934405 0.36908957] [0.96968143 0.15934405 0.61908957] [0.53031857 0.34065595 0.61908957] [0.71968143 0.59065595 0.86908957] [0.28031857 0.40934405 0.86908957] [0.96968143 0.65934405 0.11908957] [0.53031857 0.84065595 0.11908957] [0.21968143 0.09065595 0.86908957] [0.78031857 0.90934405 0.86908957] [0.46968143 0.15934405 0.11908957] [0.03031857 0.34065595 0.11908957] [0.21968143 0.59065595 0.36908957] [0.78031857 0.40934405 0.36908957] [0.46968143 0.65934405 0.61908957] [0.03031857 0.84065595 0.61908957]] cellpar = Cell([15.916949614817126, 18.650907211677584, 7.290063416106216]) forces = [[-5.64040613e-10 -1.75324187e-09 -2.69828197e-09] [ 5.64040613e-10 1.75324187e-09 -2.69828197e-09] [-5.64040613e-10 1.75324187e-09 -2.69828197e-09] [ 5.64040613e-10 -1.75324187e-09 -2.69828197e-09] [-5.64040613e-10 -1.75324187e-09 -2.69828197e-09] [ 5.64040613e-10 1.75324187e-09 -2.69828197e-09] [-5.64040613e-10 1.75324187e-09 -2.69828197e-09] [ 5.64040613e-10 -1.75324187e-09 -2.69828197e-09] [-5.64040613e-10 -1.75324187e-09 -2.69828197e-09] [ 5.64040613e-10 1.75324187e-09 -2.69828197e-09] [-5.64040613e-10 1.75324187e-09 -2.69828197e-09] [ 5.64040613e-10 -1.75324187e-09 -2.69828197e-09] [-5.64040613e-10 -1.75324187e-09 -2.69828197e-09] [ 5.64040613e-10 1.75324187e-09 -2.69828197e-09] [-5.64040613e-10 1.75324187e-09 -2.69828197e-09] [ 5.64040613e-10 -1.75324187e-09 -2.69828197e-09] [-5.00526930e-10 1.07552167e-09 -1.34193286e-09] [ 5.00526930e-10 -1.07552167e-09 -1.34193286e-09] [-5.00526930e-10 -1.07552167e-09 -1.34193286e-09] [ 5.00526930e-10 1.07552167e-09 -1.34193286e-09] [-5.00526930e-10 1.07552167e-09 -1.34193286e-09] [ 5.00526930e-10 -1.07552167e-09 -1.34193286e-09] [-5.00526930e-10 -1.07552167e-09 -1.34193286e-09] [ 5.00526930e-10 1.07552167e-09 -1.34193286e-09] [-5.00526930e-10 1.07552167e-09 -1.34193286e-09] [ 5.00526930e-10 -1.07552167e-09 -1.34193286e-09] [-5.00526930e-10 -1.07552167e-09 -1.34193286e-09] [ 5.00526930e-10 1.07552167e-09 -1.34193286e-09] [-5.00526930e-10 1.07552167e-09 -1.34193286e-09] [ 5.00526930e-10 -1.07552167e-09 -1.34193286e-09] [-5.00526930e-10 -1.07552167e-09 -1.34193286e-09] [ 5.00526930e-10 1.07552167e-09 -1.34193286e-09] [ 1.21519789e-09 -2.20986636e-09 7.03495978e-10] [-1.21519789e-09 2.20986636e-09 7.03495978e-10] [ 1.21519789e-09 2.20986636e-09 7.03495978e-10] [-1.21519789e-09 -2.20986636e-09 7.03495978e-10] [ 1.21519789e-09 -2.20986636e-09 7.03495978e-10] [-1.21519789e-09 2.20986636e-09 7.03495978e-10] [ 1.21519789e-09 2.20986636e-09 7.03495978e-10] [-1.21519789e-09 -2.20986636e-09 7.03495978e-10] [ 1.21519789e-09 -2.20986636e-09 7.03495978e-10] [-1.21519789e-09 2.20986636e-09 7.03495978e-10] [ 1.21519789e-09 2.20986636e-09 7.03495978e-10] [-1.21519789e-09 -2.20986636e-09 7.03495978e-10] [ 1.21519789e-09 -2.20986636e-09 7.03495978e-10] [-1.21519789e-09 2.20986636e-09 7.03495978e-10] [ 1.21519789e-09 2.20986636e-09 7.03495978e-10] [-1.21519789e-09 -2.20986636e-09 7.03495978e-10] [ 8.14938865e-10 3.56655885e-09 -5.28805652e-10] [-8.14938865e-10 -3.56655885e-09 -5.28805652e-10] [ 8.14938865e-10 -3.56655885e-09 -5.28805652e-10] [-8.14938865e-10 3.56655885e-09 -5.28805652e-10] [ 8.14938865e-10 3.56655885e-09 -5.28805652e-10] [-8.14938865e-10 -3.56655885e-09 -5.28805652e-10] [ 8.14938865e-10 -3.56655885e-09 -5.28805652e-10] [-8.14938865e-10 3.56655885e-09 -5.28805652e-10] [ 8.14938865e-10 3.56655885e-09 -5.28805652e-10] [-8.14938865e-10 -3.56655885e-09 -5.28805652e-10] [ 8.14938865e-10 -3.56655885e-09 -5.28805652e-10] [-8.14938865e-10 3.56655885e-09 -5.28805652e-10] [ 8.14938865e-10 3.56655885e-09 -5.28805652e-10] [-8.14938865e-10 -3.56655885e-09 -5.28805652e-10] [ 8.14938865e-10 -3.56655885e-09 -5.28805652e-10] [-8.14938865e-10 3.56655885e-09 -5.28805652e-10] [-5.45483922e-09 6.06690557e-09 -3.23182757e-10] [ 5.45483922e-09 -6.06690557e-09 -3.23182757e-10] [-5.45483922e-09 -6.06690557e-09 -3.23182757e-10] [ 5.45483922e-09 6.06690557e-09 -3.23182757e-10] [-5.45483922e-09 6.06690557e-09 -3.23182757e-10] [ 5.45483922e-09 -6.06690557e-09 -3.23182757e-10] [-5.45483922e-09 -6.06690557e-09 -3.23182757e-10] [ 5.45483922e-09 6.06690557e-09 -3.23182757e-10] [-5.45483922e-09 6.06690557e-09 -3.23182757e-10] [ 5.45483922e-09 -6.06690557e-09 -3.23182757e-10] [-5.45483922e-09 -6.06690557e-09 -3.23182757e-10] [ 5.45483922e-09 6.06690557e-09 -3.23182757e-10] [-5.45483922e-09 6.06690557e-09 -3.23182757e-10] [ 5.45483922e-09 -6.06690557e-09 -3.23182757e-10] [-5.45483922e-09 -6.06690557e-09 -3.23182757e-10] [ 5.45483922e-09 6.06690557e-09 -3.23182757e-10] [-3.50688579e-09 -8.13167005e-09 -3.62938826e-09] [ 3.50688579e-09 8.13167005e-09 -3.62938826e-09] [-3.50688579e-09 8.13167005e-09 -3.62938826e-09] [ 3.50688579e-09 -8.13167005e-09 -3.62938826e-09] [-3.50688579e-09 -8.13167005e-09 -3.62938826e-09] [ 3.50688579e-09 8.13167005e-09 -3.62938826e-09] [-3.50688579e-09 8.13167005e-09 -3.62938826e-09] [ 3.50688579e-09 -8.13167005e-09 -3.62938826e-09] [-3.50688579e-09 -8.13167005e-09 -3.62938826e-09] [ 3.50688579e-09 8.13167005e-09 -3.62938826e-09] [-3.50688579e-09 8.13167005e-09 -3.62938826e-09] [ 3.50688579e-09 -8.13167005e-09 -3.62938826e-09] [-3.50688579e-09 -8.13167005e-09 -3.62938826e-09] [ 3.50688579e-09 8.13167005e-09 -3.62938826e-09] [-3.50688579e-09 8.13167005e-09 -3.62938826e-09] [ 3.50688579e-09 -8.13167005e-09 -3.62938826e-09] [ 4.75659228e-10 -1.02283269e-09 3.93461923e-09] [-4.75659228e-10 1.02283269e-09 3.93461923e-09] [ 4.75659228e-10 1.02283269e-09 3.93461923e-09] [-4.75659228e-10 -1.02283269e-09 3.93461923e-09] [ 4.75659228e-10 -1.02283269e-09 3.93461923e-09] [-4.75659228e-10 1.02283269e-09 3.93461923e-09] [ 4.75659228e-10 1.02283269e-09 3.93461923e-09] [-4.75659228e-10 -1.02283269e-09 3.93461923e-09] [ 4.75659228e-10 -1.02283269e-09 3.93461923e-09] [-4.75659228e-10 1.02283269e-09 3.93461923e-09] [ 4.75659228e-10 1.02283269e-09 3.93461923e-09] [-4.75659228e-10 -1.02283269e-09 3.93461923e-09] [ 4.75659228e-10 -1.02283269e-09 3.93461923e-09] [-4.75659228e-10 1.02283269e-09 3.93461923e-09] [ 4.75659228e-10 1.02283269e-09 3.93461923e-09] [-4.75659228e-10 -1.02283269e-09 3.93461923e-09] [ 2.54229248e-09 -4.86893019e-10 -4.66388287e-09] [-2.54229248e-09 4.86893019e-10 -4.66388287e-09] [ 2.54229248e-09 4.86893019e-10 -4.66388287e-09] [-2.54229248e-09 -4.86893019e-10 -4.66388287e-09] [ 2.54229248e-09 -4.86893019e-10 -4.66388287e-09] [-2.54229248e-09 4.86893019e-10 -4.66388287e-09] [ 2.54229248e-09 4.86893019e-10 -4.66388287e-09] [-2.54229248e-09 -4.86893019e-10 -4.66388287e-09] [ 2.54229248e-09 -4.86893019e-10 -4.66388287e-09] [-2.54229248e-09 4.86893019e-10 -4.66388287e-09] [ 2.54229248e-09 4.86893019e-10 -4.66388287e-09] [-2.54229248e-09 -4.86893019e-10 -4.66388287e-09] [ 2.54229248e-09 -4.86893019e-10 -4.66388287e-09] [-2.54229248e-09 4.86893019e-10 -4.66388287e-09] [ 2.54229248e-09 4.86893019e-10 -4.66388287e-09] [-2.54229248e-09 -4.86893019e-10 -4.66388287e-09] [ 6.83187073e-10 -1.63193884e-09 2.74777686e-09] [-6.83187073e-10 1.63193884e-09 2.74777686e-09] [ 6.83187073e-10 1.63193884e-09 2.74777686e-09] [-6.83187073e-10 -1.63193884e-09 2.74777686e-09] [ 6.83187073e-10 -1.63193884e-09 2.74777686e-09] [-6.83187073e-10 1.63193884e-09 2.74777686e-09] [ 6.83187073e-10 1.63193884e-09 2.74777686e-09] [-6.83187073e-10 -1.63193884e-09 2.74777686e-09] [ 6.83187073e-10 -1.63193884e-09 2.74777686e-09] [-6.83187073e-10 1.63193884e-09 2.74777686e-09] [ 6.83187073e-10 1.63193884e-09 2.74777686e-09] [-6.83187073e-10 -1.63193884e-09 2.74777686e-09] [ 6.83187073e-10 -1.63193884e-09 2.74777686e-09] [-6.83187073e-10 1.63193884e-09 2.74777686e-09] [ 6.83187073e-10 1.63193884e-09 2.74777686e-09] [-6.83187073e-10 -1.63193884e-09 2.74777686e-09] [ 6.19847597e-09 5.62458432e-09 5.31398460e-09] [-6.19847597e-09 -5.62458432e-09 5.31398460e-09] [ 6.19847597e-09 -5.62458432e-09 5.31398460e-09] [-6.19847597e-09 5.62458432e-09 5.31398460e-09] [ 6.19847597e-09 5.62458432e-09 5.31398460e-09] [-6.19847597e-09 -5.62458432e-09 5.31398460e-09] [ 6.19847597e-09 -5.62458432e-09 5.31398460e-09] [-6.19847597e-09 5.62458432e-09 5.31398460e-09] [ 6.19847597e-09 5.62458432e-09 5.31398460e-09] [-6.19847597e-09 -5.62458432e-09 5.31398460e-09] [ 6.19847597e-09 -5.62458432e-09 5.31398460e-09] [-6.19847597e-09 5.62458432e-09 5.31398460e-09] [ 6.19847597e-09 5.62458432e-09 5.31398460e-09] [-6.19847597e-09 -5.62458432e-09 5.31398460e-09] [ 6.19847597e-09 -5.62458432e-09 5.31398460e-09] [-6.19847597e-09 5.62458432e-09 5.31398460e-09] [-6.71007042e-10 1.12776434e-09 -1.91160887e-10] [ 6.71007042e-10 -1.12776434e-09 -1.91160887e-10] [-6.71007042e-10 -1.12776434e-09 -1.91160887e-10] [ 6.71007042e-10 1.12776434e-09 -1.91160887e-10] [-6.71007042e-10 1.12776434e-09 -1.91160887e-10] [ 6.71007042e-10 -1.12776434e-09 -1.91160887e-10] [-6.71007042e-10 -1.12776434e-09 -1.91160887e-10] [ 6.71007042e-10 1.12776434e-09 -1.91160887e-10] [-6.71007042e-10 1.12776434e-09 -1.91160887e-10] [ 6.71007042e-10 -1.12776434e-09 -1.91160887e-10] [-6.71007042e-10 -1.12776434e-09 -1.91160887e-10] [ 6.71007042e-10 1.12776434e-09 -1.91160887e-10] [-6.71007042e-10 1.12776434e-09 -1.91160887e-10] [ 6.71007042e-10 -1.12776434e-09 -1.91160887e-10] [-6.71007042e-10 -1.12776434e-09 -1.91160887e-10] [ 6.71007042e-10 1.12776434e-09 -1.91160887e-10] [-3.71207498e-09 1.10476958e-09 6.76760030e-10] [ 3.71207498e-09 -1.10476958e-09 6.76760030e-10] [-3.71207498e-09 -1.10476958e-09 6.76760030e-10] [ 3.71207498e-09 1.10476958e-09 6.76760030e-10] [-3.71207498e-09 1.10476958e-09 6.76760030e-10] [ 3.71207498e-09 -1.10476958e-09 6.76760030e-10] [-3.71207498e-09 -1.10476958e-09 6.76760030e-10] [ 3.71207498e-09 1.10476958e-09 6.76760030e-10] [-3.71207498e-09 1.10476958e-09 6.76760030e-10] [ 3.71207498e-09 -1.10476958e-09 6.76760030e-10] [-3.71207498e-09 -1.10476958e-09 6.76760030e-10] [ 3.71207498e-09 1.10476958e-09 6.76760030e-10] [-3.71207498e-09 1.10476958e-09 6.76760030e-10] [ 3.71207498e-09 -1.10476958e-09 6.76760030e-10] [-3.71207498e-09 -1.10476958e-09 6.76760030e-10] [ 3.71207498e-09 1.10476958e-09 6.76760030e-10]] stress = [3.53041532e-11 9.03981646e-11 1.50958847e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.158099101057582 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0