element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', '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: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 20:09:36 -2080.185546 2.708482 BFGS: 1 20:09:37 -2084.339840 1.228051 BFGS: 2 20:09:38 -2085.373402 0.891950 BFGS: 3 20:09:39 -2085.911256 0.673293 BFGS: 4 20:09:39 -2086.134189 0.273616 BFGS: 5 20:09:40 -2086.187708 0.217246 BFGS: 6 20:09:41 -2086.211864 0.110386 BFGS: 7 20:09:42 -2086.220148 0.086198 BFGS: 8 20:09:42 -2086.225378 0.064631 BFGS: 9 20:09:43 -2086.229268 0.057000 BFGS: 10 20:09:44 -2086.230409 0.054379 BFGS: 11 20:09:45 -2086.231020 0.051408 BFGS: 12 20:09:48 -2086.232034 0.048126 BFGS: 13 20:09:49 -2086.232815 0.046335 BFGS: 14 20:09:50 -2086.233342 0.046966 BFGS: 15 20:09:51 -2086.233593 0.048335 BFGS: 16 20:09:53 -2086.233809 0.049498 BFGS: 17 20:09:55 -2086.234086 0.050031 BFGS: 18 20:09:56 -2086.234388 0.049211 BFGS: 19 20:09:58 -2086.234725 0.046938 BFGS: 20 20:09:59 -2086.235118 0.043429 BFGS: 21 20:10:01 -2086.235793 0.038293 BFGS: 22 20:10:03 -2086.236616 0.037783 BFGS: 23 20:10:05 -2086.237370 0.029243 BFGS: 24 20:10:08 -2086.237797 0.020745 BFGS: 25 20:10:08 -2086.238212 0.018178 BFGS: 26 20:10:09 -2086.238485 0.016091 BFGS: 27 20:10:12 -2086.238767 0.014783 BFGS: 28 20:10:15 -2086.238891 0.014264 BFGS: 29 20:10:20 -2086.238982 0.013921 BFGS: 30 20:10:25 -2086.239082 0.013804 BFGS: 31 20:10:30 -2086.239188 0.013917 BFGS: 32 20:10:34 -2086.239269 0.014142 BFGS: 33 20:10:38 -2086.239352 0.014327 BFGS: 34 20:10:39 -2086.239452 0.014372 BFGS: 35 20:10:40 -2086.239676 0.017521 BFGS: 36 20:10:42 -2086.239860 0.014058 BFGS: 37 20:10:42 -2086.239991 0.012702 BFGS: 38 20:10:44 -2086.240045 0.012314 BFGS: 39 20:10:45 -2086.240099 0.012153 BFGS: 40 20:10:46 -2086.240145 0.012030 BFGS: 41 20:10:49 -2086.240237 0.011824 BFGS: 42 20:10:51 -2086.240315 0.011412 BFGS: 43 20:10:53 -2086.240434 0.011890 BFGS: 44 20:10:54 -2086.240544 0.013492 BFGS: 45 20:10:56 -2086.240672 0.013910 BFGS: 46 20:10:57 -2086.240778 0.013144 BFGS: 47 20:10:57 -2086.240868 0.011323 BFGS: 48 20:10:58 -2086.240929 0.008306 BFGS: 49 20:10:59 -2086.240989 0.006501 BFGS: 50 20:11:02 -2086.241011 0.006060 BFGS: 51 20:11:06 -2086.241009 0.006067 BFGS: 52 20:11:08 -2086.241001 0.006009 BFGS: 53 20:11:12 -2086.241012 0.005895 BFGS: 54 20:11:15 -2086.240986 0.005738 BFGS: 55 20:11:18 -2086.240957 0.005546 BFGS: 56 20:11:19 -2086.241006 0.005281 BFGS: 57 20:11:20 -2086.240999 0.005519 BFGS: 58 20:11:21 -2086.241039 0.006652 BFGS: 59 20:11:25 -2086.241035 0.006172 BFGS: 60 20:11:30 -2086.241055 0.003508 BFGS: 61 20:11:34 -2086.241087 0.003431 BFGS: 62 20:11:37 -2086.241068 0.003471 BFGS: 63 20:11:40 -2086.241041 0.003474 BFGS: 64 20:11:43 -2086.241052 0.003465 BFGS: 65 20:11:45 -2086.241068 0.003419 BFGS: 66 20:11:49 -2086.241069 0.003257 BFGS: 67 20:11:51 -2086.241047 0.004752 BFGS: 68 20:11:54 -2086.241124 0.005891 BFGS: 69 20:11:56 -2086.241136 0.004773 BFGS: 70 20:11:59 -2086.241154 0.001920 BFGS: 71 20:12:02 -2086.241137 0.000280 BFGS: 72 20:12:03 -2086.241150 0.000014 BFGS: 73 20:12:06 -2086.241173 0.000004 BFGS: 74 20:12:08 -2086.241164 0.000001 BFGS: 75 20:12:11 -2086.241150 0.000002 BFGS: 76 20:12:14 -2086.241177 0.000001 BFGS: 77 20:12:17 -2086.241155 0.000000 BFGS: 78 20:12:21 -2086.241154 0.000000 BFGS: 79 20:12:25 -2086.241166 0.000001 BFGS: 80 20:12:27 -2086.241174 0.000001 BFGS: 81 20:12:30 -2086.241146 0.000001 BFGS: 82 20:12:34 -2086.241153 0.000000 BFGS: 83 20:12:39 -2086.241167 0.000001 BFGS: 84 20:12:42 -2086.241164 0.000000 BFGS: 85 20:12:43 -2086.241165 0.000001 BFGS: 86 20:12:46 -2086.241155 0.000000 BFGS: 87 20:12:48 -2086.241161 0.000001 BFGS: 88 20:12:50 -2086.241170 0.000001 BFGS: 89 20:12:53 -2086.241152 0.000001 BFGS: 90 20:12:56 -2086.241158 0.000000 BFGS: 91 20:12:57 -2086.241161 0.000000 BFGS: 92 20:12:58 -2086.241164 0.000000 BFGS: 93 20:12:59 -2086.241154 0.000000 BFGS: 94 20:13:01 -2086.241159 0.000000 BFGS: 95 20:13:02 -2086.241163 0.000000 BFGS: 96 20:13:02 -2086.241163 0.000000 BFGS: 97 20:13:04 -2086.241157 0.000000 BFGS: 98 20:13:05 -2086.241156 0.000000 BFGS: 99 20:13:07 -2086.241161 0.000001 BFGS: 100 20:13:08 -2086.241166 0.000000 BFGS: 101 20:13:10 -2086.241161 0.000001 BFGS: 102 20:13:11 -2086.241158 0.000000 BFGS: 103 20:13:13 -2086.241161 0.000001 BFGS: 104 20:13:16 -2086.241161 0.000000 BFGS: 105 20:13:20 -2086.241166 0.000000 BFGS: 106 20:13:24 -2086.241157 0.000000 BFGS: 107 20:13:28 -2086.241160 0.000000 BFGS: 108 20:13:32 -2086.241158 0.000000 BFGS: 109 20:13:36 -2086.241161 0.000000 BFGS: 110 20:13:38 -2086.241163 0.000000 BFGS: 111 20:13:40 -2086.241163 0.000000 BFGS: 112 20:13:44 -2086.241151 0.000000 BFGS: 113 20:13:45 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0.000000 BFGS: 138 20:14:27 -2086.241164 0.000000 BFGS: 139 20:14:29 -2086.241158 0.000000 BFGS: 140 20:14:32 -2086.241159 0.000000 BFGS: 141 20:14:35 -2086.241163 0.000000 BFGS: 142 20:14:38 -2086.241159 0.000000 BFGS: 143 20:14:42 -2086.241157 0.000000 BFGS: 144 20:14:45 -2086.241167 0.000000 BFGS: 145 20:14:49 -2086.241157 0.000000 BFGS: 146 20:14:53 -2086.241162 0.000000 BFGS: 147 20:14:55 -2086.241157 0.000000 BFGS: 148 20:14:55 -2086.241165 0.000000 BFGS: 149 20:14:57 -2086.241161 0.000000 BFGS: 150 20:14:59 -2086.241156 0.000000 BFGS: 151 20:15:02 -2086.241161 0.000000 BFGS: 152 20:15:05 -2086.241160 0.000000 BFGS: 153 20:15:07 -2086.241166 0.000000 BFGS: 154 20:15:07 -2086.241159 0.000000 BFGS: 155 20:15:09 -2086.241160 0.000000 BFGS: 156 20:15:09 -2086.241162 0.000000 BFGS: 157 20:15:11 -2086.241160 0.000000 BFGS: 158 20:15:12 -2086.241164 0.000000 BFGS: 159 20:15:15 -2086.241157 0.000000 BFGS: 160 20:15:16 -2086.241159 0.000000 BFGS: 161 20:15:18 -2086.241158 0.000000 BFGS: 162 20:15:20 -2086.241163 0.000000 BFGS: 163 20:15:23 -2086.241165 0.000000 BFGS: 164 20:15:24 -2086.241159 0.000000 BFGS: 165 20:15:25 -2086.241159 0.000000 BFGS: 166 20:15:28 -2086.241158 0.000000 BFGS: 167 20:15:31 -2086.241164 0.000000 BFGS: 168 20:15:35 -2086.241161 0.000000 BFGS: 169 20:15:40 -2086.241157 0.000000 BFGS: 170 20:15:42 -2086.241165 0.000000 BFGS: 171 20:15:43 -2086.241163 0.000000 BFGS: 172 20:15:44 -2086.241158 0.000000 BFGS: 173 20:15:45 -2086.241158 0.000000 BFGS: 174 20:15:45 -2086.241161 0.000000 BFGS: 175 20:15:46 -2086.241162 0.000000 BFGS: 176 20:15:47 -2086.241159 0.000000 BFGS: 177 20:15:48 -2086.241161 0.000000 BFGS: 178 20:15:49 -2086.241161 0.000000 BFGS: 179 20:15:49 -2086.241161 0.000000 BFGS: 180 20:15:50 -2086.241163 0.000000 BFGS: 181 20:15:51 -2086.241157 0.000000 BFGS: 182 20:15:52 -2086.241160 0.000000 BFGS: 183 20:15:52 -2086.241162 0.000000 BFGS: 184 20:15:53 -2086.241166 0.000000 BFGS: 185 20:15:54 -2086.241158 0.000000 BFGS: 186 20:15:55 -2086.241159 0.000000 BFGS: 187 20:15:56 -2086.241161 0.000000 BFGS: 188 20:15:56 -2086.241160 0.000000 BFGS: 189 20:15:57 -2086.241163 0.000000 BFGS: 190 20:15:58 -2086.241158 0.000000 BFGS: 191 20:15:59 -2086.241162 0.000000 BFGS: 192 20:15:59 -2086.241160 0.000000 BFGS: 193 20:16:00 -2086.241162 0.000000 BFGS: 194 20:16:01 -2086.241162 0.000000 BFGS: 195 20:16:01 -2086.241157 0.000000 BFGS: 196 20:16:02 -2086.241165 0.000000 BFGS: 197 20:16:03 -2086.241157 0.000000 BFGS: 198 20:16:04 -2086.241161 0.000000 BFGS: 199 20:16:05 -2086.241157 0.000000 BFGS: 200 20:16:07 -2086.241161 0.000000 BFGS: 201 20:16:09 -2086.241164 0.000000 BFGS: 202 20:16:10 -2086.241161 0.000000 BFGS: 203 20:16:12 -2086.241161 0.000000 BFGS: 204 20:16:13 -2086.241158 0.000000 BFGS: 205 20:16:15 -2086.241158 0.000000 BFGS: 206 20:16:16 -2086.241166 0.000000 BFGS: 207 20:16:17 -2086.241161 0.000000 BFGS: 208 20:16:18 -2086.241159 0.000000 BFGS: 209 20:16:19 -2086.241158 0.000000 BFGS: 210 20:16:20 -2086.241161 0.000000 BFGS: 211 20:16:21 -2086.241167 0.000000 BFGS: 212 20:16:22 -2086.241158 0.000000 BFGS: 213 20:16:22 -2086.241156 0.000000 BFGS: 214 20:16:23 -2086.241160 0.000000 BFGS: 215 20:16:24 -2086.241169 0.000000 BFGS: 216 20:16:25 -2086.241160 0.000000 BFGS: 217 20:16:26 -2086.241153 0.000000 BFGS: 218 20:16:28 -2086.241165 0.000000 BFGS: 219 20:16:29 -2086.241163 0.000000 BFGS: 220 20:16:30 -2086.241160 0.000000 BFGS: 221 20:16:31 -2086.241158 0.000000 BFGS: 222 20:16:32 -2086.241164 0.000000 BFGS: 223 20:16:34 -2086.241158 0.000000 BFGS: 224 20:16:35 -2086.241158 0.000000 BFGS: 225 20:16:36 -2086.241166 0.000000 BFGS: 226 20:16:38 -2086.241158 0.000000 BFGS: 227 20:16:39 -2086.241162 0.000000 BFGS: 228 20:16:40 -2086.241160 0.000001 BFGS: 229 20:16:40 -2086.241161 0.000000 BFGS: 230 20:16:40 -2086.241159 0.000000 BFGS: 231 20:16:41 -2086.241157 0.000000 BFGS: 232 20:16:41 -2086.241167 0.000000 BFGS: 233 20:16:41 -2086.241160 0.000000 BFGS: 234 20:16:41 -2086.241157 0.000000 BFGS: 235 20:16:42 -2086.241165 0.000000 BFGS: 236 20:16:43 -2086.241154 0.000000 BFGS: 237 20:16:43 -2086.241170 0.000000 BFGS: 238 20:16:44 -2086.241154 0.000000 BFGS: 239 20:16:44 -2086.241161 0.000000 BFGS: 240 20:16:45 -2086.241156 0.000000 BFGS: 241 20:16:45 -2086.241167 0.000000 BFGS: 242 20:16:46 -2086.241160 0.000000 BFGS: 243 20:16:46 -2086.241159 0.000000 BFGS: 244 20:16:46 -2086.241161 0.000000 BFGS: 245 20:16:47 -2086.241161 0.000000 BFGS: 246 20:16:48 -2086.241163 0.000000 BFGS: 247 20:16:48 -2086.241158 0.000000 BFGS: 248 20:16:49 -2086.241162 0.000000 BFGS: 249 20:16:49 -2086.241159 0.000000 BFGS: 250 20:16:50 -2086.241163 0.000000 BFGS: 251 20:16:51 -2086.241158 0.000000 BFGS: 252 20:16:52 -2086.241161 0.000000 BFGS: 253 20:16:53 -2086.241164 0.000000 BFGS: 254 20:16:54 -2086.241164 0.000000 BFGS: 255 20:16:55 -2086.241156 0.000000 BFGS: 256 20:16:56 -2086.241164 0.000000 BFGS: 257 20:16:57 -2086.241158 0.000000 BFGS: 258 20:16:58 -2086.241160 0.000000 BFGS: 259 20:16:59 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BFGS: 9991 22:37:24 -2086.241160 0.000000 BFGS: 9992 22:37:24 -2086.241162 0.000000 BFGS: 9993 22:37:24 -2086.241157 0.000000 BFGS: 9994 22:37:24 -2086.241157 0.000000 BFGS: 9995 22:37:24 -2086.241171 0.000000 BFGS: 9996 22:37:24 -2086.241156 0.000000 BFGS: 9997 22:37:24 -2086.241159 0.000000 BFGS: 9998 22:37:24 -2086.241161 0.000000 BFGS: 9999 22:37:24 -2086.241162 0.000000 BFGS: 10000 22:37:24 -2086.241164 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6745791783833244e-07 eV/Angstrom Maximum stress component: 3.1889664080458656e-09 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 = [[2.91047992e-01 0.00000000e+00 0.00000000e+00] [7.08952008e-01 0.00000000e+00 1.00000000e+00] [7.91047992e-01 5.00000000e-01 5.00000000e-01] [2.08952008e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.46325563e-01 1.00000000e+00] [1.00000000e+00 7.53674437e-01 1.00000000e+00] [5.00000000e-01 7.46325563e-01 5.00000000e-01] [5.00000000e-01 2.53674437e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.04181592e-01 6.69147574e-01] [1.00000000e+00 2.95818408e-01 6.69147574e-01] [1.00000000e+00 7.04181592e-01 3.30852426e-01] [1.00000000e+00 2.95818408e-01 3.30852426e-01] [5.00000000e-01 2.04181592e-01 1.69147574e-01] [5.00000000e-01 7.95818408e-01 1.69147574e-01] [5.00000000e-01 2.04181592e-01 8.30852426e-01] [5.00000000e-01 7.95818408e-01 8.30852426e-01] [7.15042974e-01 6.60773589e-01 1.00000000e+00] [2.84957026e-01 3.39226411e-01 1.00000000e+00] [2.84957026e-01 6.60773589e-01 1.00000000e+00] [7.15042974e-01 3.39226411e-01 1.00000000e+00] [2.15042974e-01 1.60773589e-01 5.00000000e-01] [7.84957026e-01 8.39226411e-01 5.00000000e-01] [7.84957026e-01 1.60773589e-01 5.00000000e-01] [2.15042974e-01 8.39226411e-01 5.00000000e-01] [4.06536641e-01 1.07386158e-01 1.00000000e+00] [5.93463359e-01 8.92613842e-01 1.00000000e+00] [5.93463359e-01 1.07386158e-01 1.00000000e+00] [4.06536641e-01 8.92613842e-01 1.00000000e+00] [9.06536641e-01 6.07386158e-01 5.00000000e-01] [9.34633593e-02 3.92613842e-01 5.00000000e-01] [9.34633593e-02 6.07386158e-01 5.00000000e-01] [9.06536641e-01 3.92613842e-01 5.00000000e-01] [5.93367321e-01 6.84755581e-01 7.50136032e-01] [4.06632679e-01 3.15244419e-01 7.50136032e-01] [4.06632679e-01 6.84755581e-01 2.49863968e-01] [5.93367321e-01 3.15244419e-01 2.49863968e-01] [9.33673215e-02 1.84755581e-01 2.50136032e-01] [9.06632679e-01 8.15244419e-01 2.50136032e-01] [9.06632679e-01 1.84755581e-01 7.49863968e-01] [9.33673215e-02 8.15244419e-01 7.49863968e-01] [4.06632679e-01 3.15244419e-01 2.49863968e-01] [5.93367321e-01 6.84755581e-01 2.49863968e-01] [5.93367321e-01 3.15244419e-01 7.50136032e-01] [4.06632679e-01 6.84755581e-01 7.50136032e-01] [9.06632679e-01 8.15244419e-01 7.49863968e-01] [9.33673215e-02 1.84755581e-01 7.49863968e-01] [9.33673215e-02 8.15244419e-01 2.50136032e-01] [9.06632679e-01 1.84755581e-01 2.50136032e-01] [2.49515970e-01 1.17821522e-01 1.69444502e-01] [7.50484030e-01 8.82178478e-01 1.69444502e-01] [7.50484030e-01 1.17821522e-01 8.30555498e-01] [2.49515970e-01 8.82178478e-01 8.30555498e-01] [7.49515970e-01 6.17821522e-01 6.69444502e-01] [2.50484030e-01 3.82178478e-01 6.69444502e-01] [2.50484030e-01 6.17821522e-01 3.30555498e-01] [7.49515970e-01 3.82178478e-01 3.30555498e-01] [7.50484030e-01 8.82178478e-01 8.30555498e-01] [2.49515970e-01 1.17821522e-01 8.30555498e-01] [2.49515970e-01 8.82178478e-01 1.69444502e-01] [7.50484030e-01 1.17821522e-01 1.69444502e-01] [2.50484030e-01 3.82178478e-01 3.30555498e-01] [7.49515970e-01 6.17821522e-01 3.30555498e-01] [7.49515970e-01 3.82178478e-01 6.69444502e-01] [2.50484030e-01 6.17821522e-01 6.69444502e-01] [1.00000000e+00 6.52779888e-01 5.00000000e-01] [1.00000000e+00 3.47220112e-01 5.00000000e-01] [5.00000000e-01 1.52779888e-01 1.00000000e+00] [5.00000000e-01 8.47220112e-01 1.00000000e+00] [1.00000000e+00 2.27712151e-01 2.06347743e-01] [1.00000000e+00 7.72287849e-01 2.06347743e-01] [0.00000000e+00 2.27712151e-01 7.93652257e-01] [1.62833694e-32 7.72287849e-01 7.93652257e-01] [5.00000000e-01 7.27712151e-01 7.06347743e-01] [5.00000000e-01 2.72287849e-01 7.06347743e-01] [5.00000000e-01 7.27712151e-01 2.93652257e-01] [5.00000000e-01 2.72287849e-01 2.93652257e-01] [2.98994629e-01 8.30372957e-02 1.00000000e+00] [7.01005371e-01 9.16962704e-01 1.00000000e+00] [7.01005371e-01 8.30372957e-02 1.00000000e+00] [2.98994629e-01 9.16962704e-01 1.00000000e+00] [7.98994629e-01 5.83037296e-01 5.00000000e-01] [2.01005371e-01 4.16962704e-01 5.00000000e-01] [2.01005371e-01 5.83037296e-01 5.00000000e-01] [7.98994629e-01 4.16962704e-01 5.00000000e-01] [2.02496045e-01 1.75176526e-01 2.93528250e-01] [7.97503955e-01 8.24823474e-01 2.93528250e-01] [7.97503955e-01 1.75176526e-01 7.06471750e-01] [2.02496045e-01 8.24823474e-01 7.06471750e-01] [7.02496045e-01 6.75176526e-01 7.93528250e-01] [2.97503955e-01 3.24823474e-01 7.93528250e-01] [2.97503955e-01 6.75176526e-01 2.06471750e-01] [7.02496045e-01 3.24823474e-01 2.06471750e-01] [7.97503955e-01 8.24823474e-01 7.06471750e-01] [2.02496045e-01 1.75176526e-01 7.06471750e-01] [2.02496045e-01 8.24823474e-01 2.93528250e-01] [7.97503955e-01 1.75176526e-01 2.93528250e-01] [2.97503955e-01 3.24823474e-01 2.06471750e-01] [7.02496045e-01 6.75176526e-01 2.06471750e-01] [7.02496045e-01 3.24823474e-01 7.93528250e-01] [2.97503955e-01 6.75176526e-01 7.93528250e-01]] cellpar = Cell([[14.329261770006891, 1.579243817893115e-30, 1.8738221767119112e-16], [-7.04379175235314e-31, 19.120195982312946, 1.1478440129733802e-16], [3.947140316717729e-31, 1.3312391200002697e-19, 7.584481949701689]]) forces = [[ 4.07016791e-09 4.48577716e-40 5.32251488e-26] [-4.07016791e-09 -4.48577716e-40 -5.32251488e-26] [ 4.07016791e-09 4.48577716e-40 5.32251488e-26] [-4.07016791e-09 -4.48577716e-40 -5.32251254e-26] [ 4.76037511e-42 -1.29219188e-10 -7.75742422e-28] [-4.76037511e-42 1.29219188e-10 7.75742422e-28] [ 4.76037511e-42 -1.29219188e-10 -7.75742422e-28] [-4.76037511e-42 1.29219188e-10 7.75742422e-28] [-1.77793313e-23 -7.90792771e-24 6.02278697e-22] [ 5.92644376e-24 -5.14015301e-23 -1.00379783e-21] [ 1.48161094e-23 1.18618916e-23 4.01519131e-22] [ 8.88966565e-24 -1.18618916e-23 -2.40911479e-21] [ 1.18528875e-23 -7.90792771e-24 1.00379783e-21] [-1.18528875e-23 5.14015301e-23 1.00379783e-21] [ 2.07425532e-23 -3.95396386e-24 -4.01519131e-22] [-8.88966565e-24 3.55856747e-23 4.01519131e-22] [-1.87660651e-31 3.75323454e-08 2.34390884e-09] [-8.83108923e-32 -3.75323454e-08 2.34390884e-09] [ 8.83108923e-32 3.75323454e-08 -2.34390884e-09] [ 1.76621789e-31 -3.75323454e-08 -2.34390884e-09] [-1.26069179e-39 3.75323454e-08 2.34390884e-09] [ 1.50465669e-39 -3.75323454e-08 2.34390884e-09] [-1.50465669e-39 3.75323454e-08 -2.34390884e-09] [ 1.26069179e-39 -3.75323454e-08 -2.34390884e-09] [ 4.69815496e-08 1.47821598e-07 1.50177911e-24] [-4.69815496e-08 -1.47821598e-07 -1.50179706e-24] [-4.69815496e-08 1.47821598e-07 2.73039730e-25] [ 4.69815496e-08 -1.47821598e-07 -2.73045713e-25] [ 4.69815496e-08 1.47821598e-07 1.50177911e-24] [-4.69815496e-08 -1.47821598e-07 -1.50179107e-24] [-4.69815496e-08 1.47821598e-07 2.73045713e-25] [ 4.69815496e-08 -1.47821598e-07 -2.73045713e-25] [-2.37709349e-08 3.34180977e-08 -1.10231059e-25] [ 2.37709349e-08 -3.34180977e-08 1.10231059e-25] [ 2.37709349e-08 3.34180977e-08 5.11468867e-25] [-2.37709349e-08 -3.34180977e-08 -5.11469241e-25] [-2.37709349e-08 3.34180977e-08 -1.10230966e-25] [ 2.37709349e-08 -3.34180977e-08 1.10231059e-25] [ 2.37709349e-08 3.34180977e-08 5.11469335e-25] [-2.37709349e-08 -3.34180977e-08 -5.11469241e-25] [-2.00511550e-08 4.83700085e-08 1.37905172e-08] [ 2.00511550e-08 -4.83700085e-08 1.37905172e-08] [ 2.00511550e-08 4.83700085e-08 -1.37905172e-08] [-2.00511550e-08 -4.83700085e-08 -1.37905172e-08] [-2.00511550e-08 4.83700085e-08 1.37905172e-08] [ 2.00511550e-08 -4.83700085e-08 1.37905172e-08] [ 2.00511550e-08 4.83700085e-08 -1.37905172e-08] [-2.00511550e-08 -4.83700085e-08 -1.37905172e-08] [ 2.00511550e-08 -4.83700085e-08 -1.37905172e-08] [-2.00511550e-08 4.83700085e-08 -1.37905172e-08] [-2.00511550e-08 -4.83700085e-08 1.37905172e-08] [ 2.00511550e-08 4.83700085e-08 1.37905172e-08] [ 2.00511550e-08 -4.83700085e-08 -1.37905172e-08] [-2.00511550e-08 4.83700085e-08 -1.37905172e-08] [-2.00511550e-08 -4.83700085e-08 1.37905172e-08] [ 2.00511550e-08 4.83700085e-08 1.37905172e-08] [-1.59859575e-09 7.76329733e-08 1.11102663e-08] [ 1.59859575e-09 -7.76329733e-08 1.11102663e-08] [ 1.59859575e-09 7.76329733e-08 -1.11102663e-08] [-1.59859575e-09 -7.76329733e-08 -1.11102663e-08] [-1.59859575e-09 7.76329733e-08 1.11102663e-08] [ 1.59859575e-09 -7.76329733e-08 1.11102663e-08] [ 1.59859575e-09 7.76329733e-08 -1.11102663e-08] [-1.59859575e-09 -7.76329733e-08 -1.11102663e-08] [ 1.59859575e-09 -7.76329733e-08 -1.11102663e-08] [-1.59859575e-09 7.76329733e-08 -1.11102663e-08] [-1.59859575e-09 -7.76329733e-08 1.11102663e-08] [ 1.59859575e-09 7.76329733e-08 1.11102663e-08] [ 1.59859575e-09 -7.76329733e-08 -1.11102663e-08] [-1.59859575e-09 7.76329733e-08 -1.11102663e-08] [-1.59859575e-09 -7.76329733e-08 1.11102663e-08] [ 1.59859575e-09 7.76329733e-08 1.11102663e-08] [-5.83304423e-39 1.58336522e-07 9.50548693e-25] [ 5.83304423e-39 -1.58336522e-07 -9.50548693e-25] [-5.83304423e-39 1.58336522e-07 9.50547197e-25] [ 5.83304423e-39 -1.58336522e-07 -9.50545702e-25] [-3.57063582e-39 1.72273373e-08 -5.64154080e-08] [-2.30134154e-39 -1.72273373e-08 -5.64154080e-08] [ 2.30134154e-39 1.72273373e-08 5.64154080e-08] [ 3.57063582e-39 -1.72273373e-08 5.64154080e-08] [-3.57063582e-39 1.72273373e-08 -5.64154080e-08] [-2.30134154e-39 -1.72273373e-08 -5.64154080e-08] [ 2.30134154e-39 1.72273373e-08 5.64154080e-08] [ 3.57063582e-39 -1.72273373e-08 5.64154080e-08] [-1.67457918e-07 -5.73627272e-08 -2.53419526e-24] [ 1.67457918e-07 5.73627272e-08 2.53419526e-24] [ 1.67457918e-07 -5.73627272e-08 1.84546317e-24] [-1.67457918e-07 5.73627272e-08 -1.84546317e-24] [-1.67457918e-07 -5.73627272e-08 -2.53419526e-24] [ 1.67457918e-07 5.73627272e-08 2.53419526e-24] [ 1.67457918e-07 -5.73627272e-08 1.84546317e-24] [-1.67457918e-07 5.73627272e-08 -1.84546317e-24] [ 3.64057322e-08 1.06255341e-08 -4.70553232e-08] [-3.64057322e-08 -1.06255341e-08 -4.70553232e-08] [-3.64057322e-08 1.06255341e-08 4.70553232e-08] [ 3.64057322e-08 -1.06255341e-08 4.70553232e-08] [ 3.64057322e-08 1.06255341e-08 -4.70553232e-08] [-3.64057322e-08 -1.06255341e-08 -4.70553232e-08] [-3.64057322e-08 1.06255341e-08 4.70553232e-08] [ 3.64057322e-08 -1.06255341e-08 4.70553232e-08] [-3.64057322e-08 -1.06255341e-08 4.70553232e-08] [ 3.64057322e-08 1.06255341e-08 4.70553232e-08] [ 3.64057322e-08 -1.06255341e-08 -4.70553232e-08] [-3.64057322e-08 1.06255341e-08 -4.70553232e-08] [-3.64057322e-08 -1.06255341e-08 4.70553232e-08] [ 3.64057322e-08 1.06255341e-08 4.70553232e-08] [ 3.64057322e-08 -1.06255341e-08 -4.70553232e-08] [-3.64057322e-08 1.06255341e-08 -4.70553232e-08]] stress = [-1.27495529e-09 3.18896641e-09 8.54340386e-10 8.11667503e-72 7.88080087e-41 -2.56139612e-40] energy per atom = -19.317047811941173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0