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_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 01:39:14 -708.922818 1.552319 BFGS: 1 01:39:15 -709.837655 1.050430 BFGS: 2 01:39:16 -707.587808 10.976343 BFGS: 3 01:39:16 -710.865052 2.787786 BFGS: 4 01:39:17 -710.893616 1.792623 BFGS: 5 01:39:17 -710.865699 1.148594 BFGS: 6 01:39:17 -711.140791 1.263095 BFGS: 7 01:39:17 -709.890001 8.557990 BFGS: 8 01:39:17 -711.270501 1.104987 BFGS: 9 01:39:17 -711.355768 0.944110 BFGS: 10 01:39:18 -710.945897 9.011733 BFGS: 11 01:39:18 -711.532700 0.804829 BFGS: 12 01:39:18 -711.612892 0.553280 BFGS: 13 01:39:18 -711.737678 1.477685 BFGS: 14 01:39:19 -711.786963 0.691375 BFGS: 15 01:39:19 -711.874432 0.393192 BFGS: 16 01:39:20 -711.928706 0.782748 BFGS: 17 01:39:20 -711.954188 0.511382 BFGS: 18 01:39:20 -711.976908 0.300602 BFGS: 19 01:39:21 -711.992148 0.340902 BFGS: 20 01:39:21 -712.023124 0.440152 BFGS: 21 01:39:21 -712.057918 0.506467 BFGS: 22 01:39:22 -712.095577 0.497681 BFGS: 23 01:39:22 -712.134001 0.461667 BFGS: 24 01:39:22 -712.172038 0.404976 BFGS: 25 01:39:23 -712.208893 0.383024 BFGS: 26 01:39:24 -712.244287 0.375458 BFGS: 27 01:39:24 -712.278456 0.367077 BFGS: 28 01:39:24 -712.312360 0.361580 BFGS: 29 01:39:25 -712.346095 0.353962 BFGS: 30 01:39:25 -712.378643 0.355976 BFGS: 31 01:39:26 -712.411010 0.346696 BFGS: 32 01:39:27 -712.441498 0.337401 BFGS: 33 01:39:27 -712.471300 0.327831 BFGS: 34 01:39:28 -712.500914 0.318244 BFGS: 35 01:39:28 -712.530745 0.301755 BFGS: 36 01:39:29 -712.557957 0.294907 BFGS: 37 01:39:29 -712.585948 0.286222 BFGS: 38 01:39:30 -712.614844 0.276897 BFGS: 39 01:39:30 -712.644419 0.267170 BFGS: 40 01:39:31 -712.674586 0.256943 BFGS: 41 01:39:31 -712.705141 0.260617 BFGS: 42 01:39:32 -712.736024 0.268927 BFGS: 43 01:39:32 -712.767055 0.269463 BFGS: 44 01:39:33 -712.798174 0.270826 BFGS: 45 01:39:33 -712.828255 0.264992 BFGS: 46 01:39:34 -712.859088 0.267624 BFGS: 47 01:39:34 -712.890257 0.259781 BFGS: 48 01:39:35 -712.921947 0.252340 BFGS: 49 01:39:36 -712.953227 0.238189 BFGS: 50 01:39:36 -712.982442 0.226555 BFGS: 51 01:39:37 -713.011710 0.212455 BFGS: 52 01:39:38 -713.038927 0.198391 BFGS: 53 01:39:38 -713.065748 0.181949 BFGS: 54 01:39:39 -713.091219 0.164665 BFGS: 55 01:39:39 -713.115633 0.144849 BFGS: 56 01:39:40 -713.138246 0.124409 BFGS: 57 01:39:40 -713.159468 0.101172 BFGS: 58 01:39:41 -713.178306 0.092516 BFGS: 59 01:39:41 -713.195921 0.154689 BFGS: 60 01:39:41 -713.207638 0.252572 BFGS: 61 01:39:42 -713.208844 0.106384 BFGS: 62 01:39:42 -713.206926 0.084680 BFGS: 63 01:39:42 -713.199813 0.055999 BFGS: 64 01:39:43 -713.199709 0.050088 BFGS: 65 01:39:43 -713.204821 0.043562 BFGS: 66 01:39:44 -713.213947 0.064086 BFGS: 67 01:39:44 -713.222529 0.038867 BFGS: 68 01:39:45 -713.225892 0.032137 BFGS: 69 01:39:45 -713.227345 0.039668 BFGS: 70 01:39:46 -713.228381 0.101888 BFGS: 71 01:39:46 -713.227043 0.072741 BFGS: 72 01:39:46 -713.222873 0.039576 BFGS: 73 01:39:47 -713.220959 0.067197 BFGS: 74 01:39:47 -713.221629 0.103375 BFGS: 75 01:39:47 -713.223285 0.161062 BFGS: 76 01:39:48 -713.228190 0.114889 BFGS: 77 01:39:48 -713.242631 0.110043 BFGS: 78 01:39:49 -713.248870 0.080946 BFGS: 79 01:39:49 -713.249071 0.043317 BFGS: 80 01:39:49 -713.248238 0.036490 BFGS: 81 01:39:50 -713.247079 0.037442 BFGS: 82 01:39:50 -713.246500 0.040736 BFGS: 83 01:39:51 -713.246576 0.041976 BFGS: 84 01:39:51 -713.247494 0.040568 BFGS: 85 01:39:52 -713.248488 0.037234 BFGS: 86 01:39:52 -713.249668 0.037328 BFGS: 87 01:39:52 -713.250682 0.038954 BFGS: 88 01:39:53 -713.251533 0.047464 BFGS: 89 01:39:53 -713.253399 0.061364 BFGS: 90 01:39:54 -713.255384 0.055154 BFGS: 91 01:39:54 -713.257556 0.059781 BFGS: 92 01:39:54 -713.259899 0.066636 BFGS: 93 01:39:55 -713.262261 0.071995 BFGS: 94 01:39:55 -713.264492 0.073240 BFGS: 95 01:39:56 -713.266605 0.070778 BFGS: 96 01:39:56 -713.268553 0.065993 BFGS: 97 01:39:57 -713.270213 0.059469 BFGS: 98 01:39:57 -713.271532 0.052087 BFGS: 99 01:39:58 -713.272457 0.044805 BFGS: 100 01:39:58 -713.272951 0.035361 BFGS: 101 01:39:59 -713.272966 0.026761 BFGS: 102 01:40:00 -713.272439 0.024806 BFGS: 103 01:40:00 -713.271900 0.028179 BFGS: 104 01:40:01 -713.271208 0.024969 BFGS: 105 01:40:01 -713.271074 0.020655 BFGS: 106 01:40:01 -713.271537 0.017963 BFGS: 107 01:40:02 -713.272449 0.013198 BFGS: 108 01:40:02 -713.273560 0.007615 BFGS: 109 01:40:03 -713.274171 0.008035 BFGS: 110 01:40:03 -713.274336 0.006949 BFGS: 111 01:40:04 -713.274135 0.006987 BFGS: 112 01:40:04 -713.273770 0.005304 BFGS: 113 01:40:05 -713.273539 0.004081 BFGS: 114 01:40:06 -713.273535 0.003575 BFGS: 115 01:40:07 -713.273672 0.002013 BFGS: 116 01:40:07 -713.273830 0.001382 BFGS: 117 01:40:07 -713.273899 0.001389 BFGS: 118 01:40:07 -713.273915 0.001359 BFGS: 119 01:40:08 -713.273917 0.001323 BFGS: 120 01:40:08 -713.273921 0.001289 BFGS: 121 01:40:08 -713.273930 0.001257 BFGS: 122 01:40:08 -713.273948 0.001232 BFGS: 123 01:40:09 -713.273977 0.001210 BFGS: 124 01:40:09 -713.274014 0.002015 BFGS: 125 01:40:10 -713.274049 0.003030 BFGS: 126 01:40:10 -713.274061 0.003732 BFGS: 127 01:40:10 -713.274015 0.003469 BFGS: 128 01:40:11 -713.273897 0.002246 BFGS: 129 01:40:11 -713.273757 0.002147 BFGS: 130 01:40:11 -713.273688 0.002144 BFGS: 131 01:40:12 -713.273705 0.001741 BFGS: 132 01:40:12 -713.273753 0.000747 BFGS: 133 01:40:13 -713.273782 0.000166 BFGS: 134 01:40:13 -713.273788 0.000123 BFGS: 135 01:40:13 -713.273786 0.000099 BFGS: 136 01:40:14 -713.273783 0.000045 BFGS: 137 01:40:14 -713.273781 0.000016 BFGS: 138 01:40:14 -713.273781 0.000006 BFGS: 139 01:40:15 -713.273781 0.000003 BFGS: 140 01:40:15 -713.273781 0.000003 BFGS: 141 01:40:16 -713.273781 0.000003 BFGS: 142 01:40:16 -713.273781 0.000001 BFGS: 143 01:40:16 -713.273781 0.000000 BFGS: 144 01:40:17 -713.273781 0.000000 BFGS: 145 01:40:17 -713.273781 0.000003 BFGS: 146 01:40:17 -713.273781 0.000001 BFGS: 147 01:40:18 -713.273781 0.000001 BFGS: 148 01:40:18 -713.273781 0.000000 BFGS: 149 01:40:18 -713.273781 0.000000 BFGS: 150 01:40:18 -713.273781 0.000000 BFGS: 151 01:40:18 -713.273781 0.000000 BFGS: 152 01:40:19 -713.273781 0.000000 BFGS: 153 01:40:19 -713.273781 0.000000 BFGS: 154 01:40:19 -713.273781 0.000000 BFGS: 155 01:40:19 -713.273781 0.000000 BFGS: 156 01:40:20 -713.273781 0.000000 BFGS: 157 01:40:20 -713.273781 0.000000 BFGS: 158 01:40:20 -713.273781 0.000000 BFGS: 159 01:40:23 -713.273781 0.000000 BFGS: 160 01:40:24 -713.273781 0.000000 BFGS: 161 01:40:24 -713.273781 0.000000 BFGS: 162 01:40:24 -713.273781 0.000000 BFGS: 163 01:40:26 -713.273781 0.000000 BFGS: 164 01:40:27 -713.273781 0.000000 BFGS: 165 01:40:27 -713.273781 0.000000 BFGS: 166 01:40:28 -713.273781 0.000000 BFGS: 167 01:40:29 -713.273781 0.000000 BFGS: 168 01:40:29 -713.273781 0.000000 BFGS: 169 01:40:30 -713.273781 0.000000 BFGS: 170 01:40:31 -713.273781 0.000000 BFGS: 171 01:40:32 -713.273781 0.000000 BFGS: 172 01:40:33 -713.273781 0.000000 BFGS: 173 01:40:34 -713.273781 0.000000 BFGS: 174 01:40:37 -713.273781 0.000000 BFGS: 175 01:40:42 -713.273781 0.000000 BFGS: 176 01:40:43 -713.273781 0.000000 BFGS: 177 01:40:43 -713.273781 0.000000 BFGS: 178 01:40:43 -713.273781 0.000001 BFGS: 179 01:40:44 -713.273781 0.000001 BFGS: 180 01:40:46 -713.273781 0.000000 BFGS: 181 01:40:47 -713.273781 0.000000 BFGS: 182 01:40:47 -713.273781 0.000000 BFGS: 183 01:40:48 -713.273781 0.000000 BFGS: 184 01:40:50 -713.273781 0.000001 BFGS: 185 01:40:51 -713.273781 0.000001 BFGS: 186 01:40:53 -713.273781 0.000000 BFGS: 187 01:40:56 -713.273781 0.000000 BFGS: 188 01:41:02 -713.273781 0.000000 BFGS: 189 01:41:08 -713.273781 0.000000 BFGS: 190 01:41:16 -713.273781 0.000000 BFGS: 191 01:41:17 -713.273781 0.000000 BFGS: 192 01:41:24 -713.273781 0.000001 BFGS: 193 01:41:29 -713.273781 0.000001 BFGS: 194 01:41:33 -713.273781 0.000002 BFGS: 195 01:41:41 -713.273781 0.000002 BFGS: 196 01:41:46 -713.273781 0.000001 BFGS: 197 01:41:52 -713.273781 0.000000 BFGS: 198 01:41:57 -713.273781 0.000000 BFGS: 199 01:41:59 -713.273781 0.000000 BFGS: 200 01:42:06 -713.273781 0.000000 BFGS: 201 01:42:16 -713.273781 0.000000 BFGS: 202 01:42:17 -713.273781 0.000000 BFGS: 203 01:42:18 -713.273781 0.000003 BFGS: 204 01:42:25 -713.273781 0.000003 BFGS: 205 01:42:34 -713.273781 0.000001 BFGS: 206 01:42:37 -713.273781 0.000000 BFGS: 207 01:42:41 -713.273781 0.000000 BFGS: 208 01:42:45 -713.273781 0.000000 BFGS: 209 01:42:46 -713.273781 0.000000 BFGS: 210 01:42:47 -713.273781 0.000000 BFGS: 211 01:42:47 -713.273781 0.000000 BFGS: 212 01:42:49 -713.273781 0.000000 BFGS: 213 01:42:49 -713.273781 0.000000 BFGS: 214 01:42:49 -713.273781 0.000000 BFGS: 215 01:42:49 -713.273781 0.000000 BFGS: 216 01:42:49 -713.273781 0.000000 BFGS: 217 01:42:49 -713.273781 0.000000 BFGS: 218 01:42:49 -713.273781 0.000001 BFGS: 219 01:42:50 -713.273781 0.000003 BFGS: 220 01:42:50 -713.273781 0.000000 BFGS: 221 01:42:50 -713.273781 0.000000 BFGS: 222 01:42:50 -713.273781 0.000000 BFGS: 223 01:42:51 -713.273781 0.000000 BFGS: 224 01:42:51 -713.273781 0.000000 BFGS: 225 01:42:51 -713.273781 0.000000 BFGS: 226 01:42:51 -713.273781 0.000000 BFGS: 227 01:42:51 -713.273781 0.000000 BFGS: 228 01:42:51 -713.273781 0.000000 BFGS: 229 01:42:51 -713.273781 0.000000 BFGS: 230 01:42:51 -713.273781 0.000000 BFGS: 231 01:42:51 -713.273781 0.000000 BFGS: 232 01:42:51 -713.273781 0.000000 BFGS: 233 01:42:51 -713.273781 0.000000 BFGS: 234 01:42:52 -713.273781 0.000000 BFGS: 235 01:42:52 -713.273781 0.000000 BFGS: 236 01:42:52 -713.273781 0.000000 BFGS: 237 01:42:52 -713.273781 0.000000 BFGS: 238 01:42:52 -713.273781 0.000000 BFGS: 239 01:42:52 -713.273781 0.000000 BFGS: 240 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01:43:55 -713.273781 0.000002 BFGS: 316 01:43:57 -713.273781 0.000001 BFGS: 317 01:44:01 -713.273781 0.000001 BFGS: 318 01:44:02 -713.273781 0.000001 BFGS: 319 01:44:03 -713.273781 0.000002 BFGS: 320 01:44:03 -713.273781 0.000002 BFGS: 321 01:44:04 -713.273781 0.000003 BFGS: 322 01:44:04 -713.273781 0.000002 BFGS: 323 01:44:04 -713.273781 0.000001 BFGS: 324 01:44:05 -713.273781 0.000001 BFGS: 325 01:44:06 -713.273781 0.000001 BFGS: 326 01:44:06 -713.273781 0.000001 BFGS: 327 01:44:06 -713.273781 0.000001 BFGS: 328 01:44:06 -713.273781 0.000001 BFGS: 329 01:44:07 -713.273781 0.000001 BFGS: 330 01:44:07 -713.273781 0.000001 BFGS: 331 01:44:09 -713.273781 0.000001 BFGS: 332 01:44:10 -713.273781 0.000001 BFGS: 333 01:44:11 -713.273781 0.000003 BFGS: 334 01:44:13 -713.273781 0.000003 BFGS: 335 01:44:13 -713.273781 0.000001 BFGS: 336 01:44:14 -713.273781 0.000001 BFGS: 337 01:44:15 -713.273781 0.000001 BFGS: 338 01:44:15 -713.273781 0.000001 BFGS: 339 01:44:16 -713.273781 0.000000 BFGS: 340 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0.000067 BFGS: 9994 03:54:44 -713.273780 0.000067 BFGS: 9995 03:54:44 -713.273780 0.000067 BFGS: 9996 03:54:44 -713.273780 0.000067 BFGS: 9997 03:54:44 -713.273780 0.000067 BFGS: 9998 03:54:44 -713.273780 0.000067 BFGS: 9999 03:54:44 -713.273780 0.000067 BFGS: 10000 03:54:44 -713.273780 0.000067 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.369279708536295e-05 eV/Angstrom Maximum stress component: 7.312964935369789e-07 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 4.36397151e-32] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 1.10662407e-32] [2.50000000e-01 7.50000000e-01 6.45683918e-32] [8.25116849e-01 1.20752865e-32 5.00000000e-01] [1.74883151e-01 1.23975597e-32 5.00000000e-01] [3.25116849e-01 5.00000000e-01 5.00000000e-01] [6.74883151e-01 5.00000000e-01 5.00000000e-01] [4.26190083e-35 7.80049448e-01 2.34715413e-01] [1.67141395e-35 2.19950552e-01 2.34715413e-01] [1.68179553e-35 7.80049448e-01 7.65284587e-01] [0.00000000e+00 2.19950552e-01 7.65284587e-01] [5.00000000e-01 2.80049448e-01 2.34715413e-01] [5.00000000e-01 7.19950552e-01 2.34715413e-01] [5.00000000e-01 2.80049448e-01 7.65284587e-01] [5.00000000e-01 7.19950552e-01 7.65284587e-01] [7.86023566e-01 1.10632287e-36 1.67923912e-01] [2.13976434e-01 4.22991549e-36 1.67923912e-01] [2.13976434e-01 1.11542230e-35 8.32076088e-01] [7.86023566e-01 0.00000000e+00 8.32076088e-01] [2.86023566e-01 5.00000000e-01 1.67923912e-01] [7.13976434e-01 5.00000000e-01 1.67923912e-01] [7.13976434e-01 5.00000000e-01 8.32076088e-01] [2.86023566e-01 5.00000000e-01 8.32076088e-01] [6.84662954e-01 9.09073598e-01 0.00000000e+00] [3.15337046e-01 9.09264017e-02 4.04044512e-35] [3.15337046e-01 9.09073598e-01 8.82356929e-36] [6.84662954e-01 9.09264017e-02 0.00000000e+00] [1.84662954e-01 4.09073598e-01 0.00000000e+00] [8.15337046e-01 5.90926402e-01 2.02686439e-35] [8.15337046e-01 4.09073598e-01 3.01134259e-35] [1.84662954e-01 5.90926402e-01 0.00000000e+00] [4.09702638e-01 2.73537747e-01 5.00000000e-01] [5.90297362e-01 7.26462253e-01 5.00000000e-01] [5.90297362e-01 2.73537747e-01 5.00000000e-01] [4.09702638e-01 7.26462253e-01 5.00000000e-01] [9.09702638e-01 7.73537747e-01 5.00000000e-01] [9.02973624e-02 2.26462253e-01 5.00000000e-01] [9.02973624e-02 7.73537747e-01 5.00000000e-01] [9.09702638e-01 2.26462253e-01 5.00000000e-01] [9.00814907e-01 9.07569705e-01 2.69358124e-01] [9.91850927e-02 9.24302952e-02 2.69358124e-01] [9.91850927e-02 9.07569705e-01 7.30641876e-01] [9.00814907e-01 9.24302952e-02 7.30641876e-01] [4.00814907e-01 4.07569705e-01 2.69358124e-01] [5.99185093e-01 5.92430295e-01 2.69358124e-01] [5.99185093e-01 4.07569705e-01 7.30641876e-01] [4.00814907e-01 5.92430295e-01 7.30641876e-01] [9.91850927e-02 9.24302952e-02 7.30641876e-01] [9.00814907e-01 9.07569705e-01 7.30641876e-01] [9.00814907e-01 9.24302952e-02 2.69358124e-01] [9.91850927e-02 9.07569705e-01 2.69358124e-01] [5.99185093e-01 5.92430295e-01 7.30641876e-01] [4.00814907e-01 4.07569705e-01 7.30641876e-01] [4.00814907e-01 5.92430295e-01 2.69358124e-01] [5.99185093e-01 4.07569705e-01 2.69358124e-01] [3.66081500e-01 2.37249531e-01 1.74264583e-01] [6.33918500e-01 7.62750469e-01 1.74264583e-01] [6.33918500e-01 2.37249531e-01 8.25735417e-01] [3.66081500e-01 7.62750469e-01 8.25735417e-01] [8.66081500e-01 7.37249531e-01 1.74264583e-01] [1.33918500e-01 2.62750469e-01 1.74264583e-01] [1.33918500e-01 7.37249531e-01 8.25735417e-01] [8.66081500e-01 2.62750469e-01 8.25735417e-01] [6.33918500e-01 7.62750469e-01 8.25735417e-01] [3.66081500e-01 2.37249531e-01 8.25735417e-01] [3.66081500e-01 7.62750469e-01 1.74264583e-01] [6.33918500e-01 2.37249531e-01 1.74264583e-01] [1.33918500e-01 2.62750469e-01 8.25735417e-01] [8.66081500e-01 7.37249531e-01 8.25735417e-01] [8.66081500e-01 2.62750469e-01 1.74264583e-01] [1.33918500e-01 7.37249531e-01 1.74264583e-01] [7.34929670e-01 0.00000000e+00 1.74363992e-35] [2.65070330e-01 1.21950368e-35 0.00000000e+00] [2.34929670e-01 5.00000000e-01 2.41888465e-35] [7.65070330e-01 5.00000000e-01 0.00000000e+00] [8.52584128e-01 1.02453519e-36 3.00307019e-01] [1.47415872e-01 8.19641550e-38 3.00307019e-01] [1.47415872e-01 0.00000000e+00 6.99692981e-01] [8.52584128e-01 0.00000000e+00 6.99692981e-01] [3.52584128e-01 5.00000000e-01 3.00307019e-01] [6.47415872e-01 5.00000000e-01 3.00307019e-01] [6.47415872e-01 5.00000000e-01 6.99692981e-01] [3.52584128e-01 5.00000000e-01 6.99692981e-01] [3.26599783e-01 2.02529070e-01 0.00000000e+00] [6.73400217e-01 7.97470930e-01 2.09635915e-36] [6.73400217e-01 2.02529070e-01 1.79525907e-35] [3.26599783e-01 7.97470930e-01 3.51546214e-36] [8.26599783e-01 7.02529070e-01 0.00000000e+00] [1.73400217e-01 2.97470930e-01 1.75522474e-35] [1.73400217e-01 7.02529070e-01 3.40651749e-35] [8.26599783e-01 2.97470930e-01 0.00000000e+00] [4.19367110e-01 2.97439430e-01 2.95208905e-01] [5.80632890e-01 7.02560570e-01 2.95208905e-01] [5.80632890e-01 2.97439430e-01 7.04791095e-01] [4.19367110e-01 7.02560570e-01 7.04791095e-01] [9.19367110e-01 7.97439430e-01 2.95208905e-01] [8.06328903e-02 2.02560570e-01 2.95208905e-01] [8.06328903e-02 7.97439430e-01 7.04791095e-01] [9.19367110e-01 2.02560570e-01 7.04791095e-01] [5.80632890e-01 7.02560570e-01 7.04791095e-01] [4.19367110e-01 2.97439430e-01 7.04791095e-01] [4.19367110e-01 7.02560570e-01 2.95208905e-01] [5.80632890e-01 2.97439430e-01 2.95208905e-01] [8.06328903e-02 2.02560570e-01 7.04791095e-01] [9.19367110e-01 7.97439430e-01 7.04791095e-01] [9.19367110e-01 2.02560570e-01 2.95208905e-01] [8.06328903e-02 7.97439430e-01 2.95208905e-01]] cellpar = Cell([[18.596165034056956, 5.2736559919807946e-36, 0.0], [-8.726195446100628e-36, 13.973208761348639, 0.0], [0.0, 0.0, 7.533615167725984]]) forces = [[ 4.30706841e-22 1.22143448e-58 0.00000000e+00] [-6.15295487e-23 -1.74490640e-59 0.00000000e+00] [ 2.46118195e-22 1.15583674e-22 0.00000000e+00] [-4.61471616e-22 6.93502043e-23 0.00000000e+00] [ 2.27143700e-05 6.44153100e-42 0.00000000e+00] [-2.27143700e-05 -6.44153100e-42 0.00000000e+00] [ 2.27143700e-05 6.44153100e-42 0.00000000e+00] [-2.27143700e-05 -6.44153100e-42 0.00000000e+00] [-2.96832729e-43 4.75316617e-07 -1.52071617e-05] [ 2.96832729e-43 -4.75316617e-07 -1.52071617e-05] [-2.96832729e-43 4.75316617e-07 1.52071617e-05] [ 2.96832729e-43 -4.75316617e-07 1.52071617e-05] [-2.96832729e-43 4.75316617e-07 -1.52071617e-05] [ 2.96832729e-43 -4.75316617e-07 -1.52071617e-05] [-2.96832729e-43 4.75316617e-07 1.52071617e-05] [ 2.96832729e-43 -4.75316617e-07 1.52071617e-05] [ 1.58135696e-05 4.48454432e-42 -6.01331766e-07] [-1.58135696e-05 -4.48454432e-42 -6.01331766e-07] [-1.58135696e-05 -4.48454432e-42 6.01331766e-07] [ 1.58135696e-05 4.48454432e-42 6.01331766e-07] [ 1.58135696e-05 4.48454432e-42 -6.01331766e-07] [-1.58135696e-05 -4.48454432e-42 -6.01331766e-07] [-1.58135696e-05 -4.48454432e-42 6.01331766e-07] [ 1.58135696e-05 4.48454432e-42 6.01331766e-07] [ 1.72438733e-05 4.95345854e-06 0.00000000e+00] [-1.72438733e-05 -4.95345854e-06 0.00000000e+00] [-1.72438733e-05 4.95345854e-06 0.00000000e+00] [ 1.72438733e-05 -4.95345854e-06 0.00000000e+00] [ 1.72438733e-05 4.95345854e-06 0.00000000e+00] [-1.72438733e-05 -4.95345854e-06 0.00000000e+00] [-1.72438733e-05 4.95345854e-06 0.00000000e+00] [ 1.72438733e-05 -4.95345854e-06 0.00000000e+00] [ 7.11940812e-08 -4.24850464e-07 0.00000000e+00] [-7.11940812e-08 4.24850464e-07 0.00000000e+00] [-7.11940812e-08 -4.24850464e-07 0.00000000e+00] [ 7.11940812e-08 4.24850464e-07 0.00000000e+00] [ 7.11940812e-08 -4.24850464e-07 0.00000000e+00] [-7.11940812e-08 4.24850464e-07 0.00000000e+00] [-7.11940812e-08 -4.24850464e-07 0.00000000e+00] [ 7.11940812e-08 4.24850464e-07 0.00000000e+00] [-1.31787021e-05 1.12692524e-05 4.40113923e-06] [ 1.31787021e-05 -1.12692524e-05 4.40113923e-06] [ 1.31787021e-05 1.12692524e-05 -4.40113923e-06] [-1.31787021e-05 -1.12692524e-05 -4.40113923e-06] [-1.31787021e-05 1.12692524e-05 4.40113923e-06] [ 1.31787021e-05 -1.12692524e-05 4.40113923e-06] [ 1.31787021e-05 1.12692524e-05 -4.40113923e-06] [-1.31787021e-05 -1.12692524e-05 -4.40113923e-06] [ 1.31787021e-05 -1.12692524e-05 -4.40113923e-06] [-1.31787021e-05 1.12692524e-05 -4.40113923e-06] [-1.31787021e-05 -1.12692524e-05 4.40113923e-06] [ 1.31787021e-05 1.12692524e-05 4.40113923e-06] [ 1.31787021e-05 -1.12692524e-05 -4.40113923e-06] [-1.31787021e-05 1.12692524e-05 -4.40113923e-06] [-1.31787021e-05 -1.12692524e-05 4.40113923e-06] [ 1.31787021e-05 1.12692524e-05 4.40113923e-06] [-1.49551792e-06 -1.12400757e-06 1.08087266e-05] [ 1.49551792e-06 1.12400757e-06 1.08087266e-05] [ 1.49551792e-06 -1.12400757e-06 -1.08087266e-05] [-1.49551792e-06 1.12400757e-06 -1.08087266e-05] [-1.49551792e-06 -1.12400757e-06 1.08087266e-05] [ 1.49551792e-06 1.12400757e-06 1.08087266e-05] [ 1.49551792e-06 -1.12400757e-06 -1.08087266e-05] [-1.49551792e-06 1.12400757e-06 -1.08087266e-05] [ 1.49551792e-06 1.12400757e-06 -1.08087266e-05] [-1.49551792e-06 -1.12400757e-06 -1.08087266e-05] [-1.49551792e-06 1.12400757e-06 1.08087266e-05] [ 1.49551792e-06 -1.12400757e-06 1.08087266e-05] [ 1.49551792e-06 1.12400757e-06 -1.08087266e-05] [-1.49551792e-06 -1.12400757e-06 -1.08087266e-05] [-1.49551792e-06 1.12400757e-06 1.08087266e-05] [ 1.49551792e-06 -1.12400757e-06 1.08087266e-05] [-7.58296350e-06 -2.15044020e-42 0.00000000e+00] [ 7.58296350e-06 2.15044020e-42 0.00000000e+00] [-7.58296350e-06 -2.15044020e-42 0.00000000e+00] [ 7.58296350e-06 2.15044020e-42 0.00000000e+00] [-1.87699509e-06 -5.32293965e-43 3.53072684e-06] [ 1.87699509e-06 5.32293965e-43 3.53072684e-06] [ 1.87699509e-06 5.32293965e-43 -3.53072684e-06] [-1.87699509e-06 -5.32293965e-43 -3.53072684e-06] [-1.87699509e-06 -5.32293965e-43 3.53072684e-06] [ 1.87699509e-06 5.32293965e-43 3.53072684e-06] [ 1.87699509e-06 5.32293965e-43 -3.53072684e-06] [-1.87699509e-06 -5.32293965e-43 -3.53072684e-06] [ 3.70173430e-05 -3.73542009e-05 0.00000000e+00] [-3.70173430e-05 3.73542009e-05 0.00000000e+00] [-3.70173430e-05 -3.73542009e-05 0.00000000e+00] [ 3.70173430e-05 3.73542009e-05 0.00000000e+00] [ 3.70173430e-05 -3.73542009e-05 0.00000000e+00] [-3.70173430e-05 3.73542009e-05 0.00000000e+00] [-3.70173430e-05 -3.73542009e-05 0.00000000e+00] [ 3.70173430e-05 3.73542009e-05 0.00000000e+00] [-6.36927971e-05 1.77224225e-05 1.86685041e-05] [ 6.36927971e-05 -1.77224225e-05 1.86685041e-05] [ 6.36927971e-05 1.77224225e-05 -1.86685041e-05] [-6.36927971e-05 -1.77224225e-05 -1.86685041e-05] [-6.36927971e-05 1.77224225e-05 1.86685041e-05] [ 6.36927971e-05 -1.77224225e-05 1.86685041e-05] [ 6.36927971e-05 1.77224225e-05 -1.86685041e-05] [-6.36927971e-05 -1.77224225e-05 -1.86685041e-05] [ 6.36927971e-05 -1.77224225e-05 -1.86685041e-05] [-6.36927971e-05 1.77224225e-05 -1.86685041e-05] [-6.36927971e-05 -1.77224225e-05 1.86685041e-05] [ 6.36927971e-05 1.77224225e-05 1.86685041e-05] [ 6.36927971e-05 -1.77224225e-05 -1.86685041e-05] [-6.36927971e-05 1.77224225e-05 -1.86685041e-05] [-6.36927971e-05 -1.77224225e-05 1.86685041e-05] [ 6.36927971e-05 1.77224225e-05 1.86685041e-05]] stress = [-7.31296494e-07 3.64044499e-07 2.81437023e-07 0.00000000e+00 0.00000000e+00 -1.24348583e-29] energy per atom = -6.508373749913756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0