element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 11:38:56 -349.253217 1.6309 BFGS: 1 11:38:56 -349.657393 1.0677 BFGS: 2 11:38:56 -350.028305 0.1878 BFGS: 3 11:38:56 -350.033457 0.1588 BFGS: 4 11:38:56 -350.042871 0.1261 BFGS: 5 11:38:56 -350.049001 0.1014 BFGS: 6 11:38:56 -350.052229 0.0667 BFGS: 7 11:38:56 -350.053109 0.0474 BFGS: 8 11:38:56 -350.053590 0.0386 BFGS: 9 11:38:57 -350.053930 0.0294 BFGS: 10 11:38:57 -350.054124 0.0227 BFGS: 11 11:38:57 -350.054250 0.0198 BFGS: 12 11:38:57 -350.054429 0.0221 BFGS: 13 11:38:57 -350.054678 0.0340 BFGS: 14 11:38:57 -350.055126 0.0430 BFGS: 15 11:38:57 -350.055524 0.0376 BFGS: 16 11:38:57 -350.055804 0.0311 BFGS: 17 11:38:57 -350.055913 0.0375 BFGS: 18 11:38:57 -350.056049 0.0396 BFGS: 19 11:38:57 -350.056250 0.0387 BFGS: 20 11:38:57 -350.056595 0.0384 BFGS: 21 11:38:57 -350.058335 0.0509 BFGS: 22 11:38:57 -350.059580 0.0497 BFGS: 23 11:38:57 -350.060633 0.0296 BFGS: 24 11:38:58 -350.060849 0.0141 BFGS: 25 11:38:58 -350.060891 0.0114 BFGS: 26 11:38:58 -350.060929 0.0114 BFGS: 27 11:38:58 -350.060953 0.0106 BFGS: 28 11:38:58 -350.061002 0.0083 BFGS: 29 11:38:58 -350.061014 0.0061 BFGS: 30 11:38:58 -350.061000 0.0068 BFGS: 31 11:38:58 -350.061001 0.0074 BFGS: 32 11:38:58 -350.061012 0.0082 BFGS: 33 11:38:58 -350.061014 0.0091 BFGS: 34 11:38:58 -350.061058 0.0102 BFGS: 35 11:38:58 -350.061120 0.0118 BFGS: 36 11:38:58 -350.061147 0.0104 BFGS: 37 11:38:58 -350.061167 0.0088 BFGS: 38 11:38:58 -350.061176 0.0071 BFGS: 39 11:38:58 -350.061176 0.0035 BFGS: 40 11:38:58 -350.061183 0.0014 BFGS: 41 11:38:58 -350.061184 0.0013 BFGS: 42 11:38:58 -350.061186 0.0013 BFGS: 43 11:38:58 -350.061184 0.0014 BFGS: 44 11:38:58 -350.061186 0.0013 BFGS: 45 11:38:58 -350.061182 0.0014 BFGS: 46 11:38:58 -350.061192 0.0014 BFGS: 47 11:38:58 -350.061188 0.0008 BFGS: 48 11:38:58 -350.061196 0.0002 BFGS: 49 11:38:58 -350.061197 0.0002 BFGS: 50 11:38:58 -350.061201 0.0002 BFGS: 51 11:38:58 -350.061198 0.0002 BFGS: 52 11:38:58 -350.061190 0.0002 BFGS: 53 11:38:58 -350.061197 0.0002 BFGS: 54 11:38:58 -350.061205 0.0002 BFGS: 55 11:38:58 -350.061198 0.0001 BFGS: 56 11:38:58 -350.061193 0.0000 BFGS: 57 11:38:58 -350.061201 0.0000 BFGS: 58 11:38:58 -350.061198 0.0000 BFGS: 59 11:38:58 -350.061200 0.0000 BFGS: 60 11:38:58 -350.061199 0.0000 BFGS: 61 11:38:58 -350.061192 0.0000 BFGS: 62 11:38:58 -350.061193 0.0000 BFGS: 63 11:38:58 -350.061196 0.0000 BFGS: 64 11:38:58 -350.061195 0.0000 BFGS: 65 11:38:58 -350.061197 0.0000 BFGS: 66 11:38:58 -350.061196 0.0000 BFGS: 67 11:38:58 -350.061199 0.0000 BFGS: 68 11:38:58 -350.061198 0.0000 BFGS: 69 11:38:58 -350.061193 0.0000 BFGS: 70 11:38:58 -350.061200 0.0000 BFGS: 71 11:38:58 -350.061194 0.0000 BFGS: 72 11:38:58 -350.061194 0.0000 BFGS: 73 11:38:58 -350.061197 0.0000 BFGS: 74 11:38:58 -350.061196 0.0000 BFGS: 75 11:38:58 -350.061196 0.0000 BFGS: 76 11:38:58 -350.061199 0.0000 BFGS: 77 11:38:58 -350.061190 0.0000 BFGS: 78 11:38:58 -350.061195 0.0000 BFGS: 79 11:38:58 -350.061191 0.0000 BFGS: 80 11:38:58 -350.061194 0.0000 BFGS: 81 11:38:58 -350.061197 0.0000 BFGS: 82 11:38:58 -350.061194 0.0000 BFGS: 83 11:38:58 -350.061192 0.0000 BFGS: 84 11:38:58 -350.061195 0.0000 BFGS: 85 11:38:58 -350.061195 0.0000 BFGS: 86 11:38:58 -350.061193 0.0000 BFGS: 87 11:38:58 -350.061194 0.0000 BFGS: 88 11:38:58 -350.061199 0.0000 BFGS: 89 11:38:58 -350.061197 0.0000 BFGS: 90 11:38:58 -350.061200 0.0000 BFGS: 91 11:38:58 -350.061197 0.0000 BFGS: 92 11:38:58 -350.061193 0.0000 BFGS: 93 11:38:58 -350.061193 0.0000 BFGS: 94 11:38:58 -350.061196 0.0000 BFGS: 95 11:38:59 -350.061197 0.0000 BFGS: 96 11:38:59 -350.061194 0.0000 BFGS: 97 11:38:59 -350.061194 0.0000 BFGS: 98 11:38:59 -350.061196 0.0000 BFGS: 99 11:38:59 -350.061199 0.0000 BFGS: 100 11:38:59 -350.061203 0.0000 BFGS: 101 11:38:59 -350.061202 0.0000 BFGS: 102 11:38:59 -350.061199 0.0000 BFGS: 103 11:38:59 -350.061202 0.0000 BFGS: 104 11:38:59 -350.061198 0.0000 BFGS: 105 11:38:59 -350.061200 0.0000 BFGS: 106 11:38:59 -350.061203 0.0000 BFGS: 107 11:38:59 -350.061201 0.0000 BFGS: 108 11:38:59 -350.061201 0.0000 BFGS: 109 11:38:59 -350.061202 0.0000 BFGS: 110 11:38:59 -350.061199 0.0000 BFGS: 111 11:38:59 -350.061203 0.0000 BFGS: 112 11:38:59 -350.061203 0.0000 BFGS: 113 11:38:59 -350.061202 0.0000 BFGS: 114 11:38:59 -350.061199 0.0000 BFGS: 115 11:38:59 -350.061196 0.0000 BFGS: 116 11:38:59 -350.061199 0.0000 BFGS: 117 11:38:59 -350.061201 0.0000 BFGS: 118 11:38:59 -350.061209 0.0000 BFGS: 119 11:38:59 -350.061194 0.0000 BFGS: 120 11:38:59 -350.061199 0.0000 BFGS: 121 11:38:59 -350.061201 0.0000 BFGS: 122 11:38:59 -350.061199 0.0000 BFGS: 123 11:38:59 -350.061192 0.0000 BFGS: 124 11:38:59 -350.061193 0.0000 BFGS: 125 11:38:59 -350.061198 0.0000 BFGS: 126 11:38:59 -350.061200 0.0000 BFGS: 127 11:38:59 -350.061191 0.0000 BFGS: 128 11:38:59 -350.061193 0.0000 BFGS: 129 11:38:59 -350.061198 0.0000 BFGS: 130 11:38:59 -350.061199 0.0000 BFGS: 131 11:38:59 -350.061199 0.0000 BFGS: 132 11:38:59 -350.061192 0.0000 BFGS: 133 11:38:59 -350.061196 0.0000 BFGS: 134 11:38:59 -350.061196 0.0000 BFGS: 135 11:38:59 -350.061193 0.0000 BFGS: 136 11:38:59 -350.061198 0.0000 BFGS: 137 11:38:59 -350.061195 0.0000 BFGS: 138 11:38:59 -350.061195 0.0000 BFGS: 139 11:38:59 -350.061199 0.0000 BFGS: 140 11:38:59 -350.061200 0.0000 BFGS: 141 11:38:59 -350.061196 0.0000 BFGS: 142 11:38:59 -350.061193 0.0000 BFGS: 143 11:38:59 -350.061199 0.0000 BFGS: 144 11:38:59 -350.061195 0.0000 BFGS: 145 11:38:59 -350.061200 0.0000 BFGS: 146 11:38:59 -350.061194 0.0000 BFGS: 147 11:38:59 -350.061196 0.0000 BFGS: 148 11:38:59 -350.061198 0.0000 BFGS: 149 11:38:59 -350.061196 0.0000 BFGS: 150 11:38:59 -350.061194 0.0000 BFGS: 151 11:38:59 -350.061195 0.0000 BFGS: 152 11:38:59 -350.061199 0.0000 BFGS: 153 11:38:59 -350.061194 0.0000 BFGS: 154 11:38:59 -350.061199 0.0000 BFGS: 155 11:38:59 -350.061198 0.0000 BFGS: 156 11:38:59 -350.061194 0.0000 BFGS: 157 11:38:59 -350.061201 0.0000 BFGS: 158 11:38:59 -350.061197 0.0000 BFGS: 159 11:38:59 -350.061195 0.0000 BFGS: 160 11:38:59 -350.061198 0.0000 BFGS: 161 11:38:59 -350.061195 0.0000 BFGS: 162 11:38:59 -350.061195 0.0000 BFGS: 163 11:38:59 -350.061199 0.0000 BFGS: 164 11:38:59 -350.061194 0.0000 BFGS: 165 11:38:59 -350.061198 0.0000 BFGS: 166 11:38:59 -350.061195 0.0000 BFGS: 167 11:38:59 -350.061198 0.0000 BFGS: 168 11:38:59 -350.061195 0.0000 BFGS: 169 11:38:59 -350.061196 0.0000 BFGS: 170 11:38:59 -350.061196 0.0000 BFGS: 171 11:38:59 -350.061196 0.0000 BFGS: 172 11:38:59 -350.061195 0.0000 BFGS: 173 11:38:59 -350.061194 0.0000 BFGS: 174 11:38:59 -350.061202 0.0000 BFGS: 175 11:38:59 -350.061197 0.0000 BFGS: 176 11:38:59 -350.061197 0.0000 BFGS: 177 11:38:59 -350.061194 0.0000 BFGS: 178 11:38:59 -350.061195 0.0000 BFGS: 179 11:38:59 -350.061198 0.0000 BFGS: 180 11:38:59 -350.061194 0.0000 BFGS: 181 11:38:59 -350.061195 0.0000 BFGS: 182 11:38:59 -350.061196 0.0000 BFGS: 183 11:38:59 -350.061198 0.0000 BFGS: 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-350.061194 0.0000 BFGS: 211 11:39:00 -350.061194 0.0000 BFGS: 212 11:39:00 -350.061197 0.0000 BFGS: 213 11:39:00 -350.061194 0.0000 BFGS: 214 11:39:00 -350.061194 0.0000 BFGS: 215 11:39:00 -350.061195 0.0000 BFGS: 216 11:39:00 -350.061194 0.0000 BFGS: 217 11:39:00 -350.061194 0.0000 BFGS: 218 11:39:00 -350.061194 0.0000 BFGS: 219 11:39:00 -350.061194 0.0000 BFGS: 220 11:39:00 -350.061194 0.0000 BFGS: 221 11:39:00 -350.061194 0.0000 BFGS: 222 11:39:00 -350.061194 0.0000 BFGS: 223 11:39:00 -350.061195 0.0000 BFGS: 224 11:39:00 -350.061194 0.0000 BFGS: 225 11:39:00 -350.061194 0.0000 BFGS: 226 11:39:00 -350.061194 0.0000 BFGS: 227 11:39:00 -350.061194 0.0000 BFGS: 228 11:39:00 -350.061194 0.0000 BFGS: 229 11:39:00 -350.061194 0.0000 BFGS: 230 11:39:00 -350.061194 0.0000 BFGS: 231 11:39:00 -350.061194 0.0000 BFGS: 232 11:39:00 -350.061197 0.0000 BFGS: 233 11:39:00 -350.061194 0.0000 BFGS: 234 11:39:00 -350.061194 0.0000 BFGS: 235 11:39:00 -350.061194 0.0000 BFGS: 236 11:39:00 -350.061194 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-350.061194 0.0000 BFGS: 290 11:39:00 -350.061194 0.0000 BFGS: 291 11:39:00 -350.061194 0.0000 BFGS: 292 11:39:00 -350.061198 0.0000 BFGS: 293 11:39:00 -350.061194 0.0000 BFGS: 294 11:39:00 -350.061195 0.0000 BFGS: 295 11:39:00 -350.061194 0.0000 BFGS: 296 11:39:00 -350.061194 0.0000 BFGS: 297 11:39:00 -350.061194 0.0000 BFGS: 298 11:39:00 -350.061194 0.0000 BFGS: 299 11:39:00 -350.061195 0.0000 BFGS: 300 11:39:00 -350.061193 0.0000 BFGS: 301 11:39:00 -350.061198 0.0000 BFGS: 302 11:39:00 -350.061193 0.0000 BFGS: 303 11:39:01 -350.061194 0.0000 BFGS: 304 11:39:01 -350.061197 0.0000 BFGS: 305 11:39:01 -350.061198 0.0000 BFGS: 306 11:39:01 -350.061194 0.0000 BFGS: 307 11:39:01 -350.061197 0.0000 BFGS: 308 11:39:01 -350.061192 0.0000 BFGS: 309 11:39:01 -350.061196 0.0000 BFGS: 310 11:39:01 -350.061197 0.0000 BFGS: 311 11:39:01 -350.061193 0.0000 BFGS: 312 11:39:01 -350.061195 0.0000 BFGS: 313 11:39:01 -350.061193 0.0000 BFGS: 314 11:39:01 -350.061198 0.0000 BFGS: 315 11:39:01 -350.061194 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11:40:38 -350.061202 0.0000 BFGS: 9977 11:40:38 -350.061201 0.0000 BFGS: 9978 11:40:38 -350.061201 0.0000 BFGS: 9979 11:40:38 -350.061202 0.0000 BFGS: 9980 11:40:38 -350.061203 0.0000 BFGS: 9981 11:40:38 -350.061204 0.0000 BFGS: 9982 11:40:38 -350.061199 0.0000 BFGS: 9983 11:40:38 -350.061198 0.0000 BFGS: 9984 11:40:38 -350.061204 0.0000 BFGS: 9985 11:40:38 -350.061197 0.0000 BFGS: 9986 11:40:38 -350.061199 0.0000 BFGS: 9987 11:40:38 -350.061203 0.0000 BFGS: 9988 11:40:38 -350.061202 0.0000 BFGS: 9989 11:40:38 -350.061201 0.0000 BFGS: 9990 11:40:38 -350.061201 0.0000 BFGS: 9991 11:40:38 -350.061205 0.0000 BFGS: 9992 11:40:38 -350.061197 0.0000 BFGS: 9993 11:40:38 -350.061199 0.0000 BFGS: 9994 11:40:39 -350.061203 0.0000 BFGS: 9995 11:40:39 -350.061201 0.0000 BFGS: 9996 11:40:39 -350.061200 0.0000 BFGS: 9997 11:40:39 -350.061202 0.0000 BFGS: 9998 11:40:39 -350.061202 0.0000 BFGS: 9999 11:40:39 -350.061202 0.0000 BFGS: 10000 11:40:39 -350.061202 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3124254858574186e-06 eV/Angstrom Maximum stress component: 3.6457018509285004e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.22333371e-01 1.49062216e-01 7.91552174e-01] [5.77666629e-01 1.49062216e-01 2.08447826e-01] [9.22333371e-01 6.49062216e-01 7.91552174e-01] [7.76666288e-02 6.49062216e-01 2.08447826e-01] [6.35751515e-01 7.89315736e-01 8.75113971e-01] [3.64248485e-01 7.89315736e-01 1.24886029e-01] [1.35751515e-01 2.89315736e-01 8.75113971e-01] [8.64248485e-01 2.89315736e-01 1.24886029e-01] [7.86581972e-01 5.63215284e-02 5.41783727e-01] [2.13418028e-01 5.63215284e-02 4.58216273e-01] [2.86581972e-01 5.56321528e-01 5.41783727e-01] [7.13418028e-01 5.56321528e-01 4.58216273e-01] [2.06207820e-16 4.63027504e-01 1.62300104e-16] [5.00000000e-01 9.63027504e-01 1.64919467e-16] [7.32398365e-01 2.65835930e-01 3.33333210e-01] [2.67601635e-01 2.65835930e-01 6.66666790e-01] [2.32398365e-01 7.65835930e-01 3.33333210e-01] [7.67601635e-01 7.65835930e-01 6.66666790e-01]] cellpar = Cell([[8.55745674214082, 9.591697416092072e-19, -0.03225255298148718], [5.551162605944457e-19, 4.940672005970875, 5.880187270563062e-19], [0.020514066011069657, 6.483655109986115e-19, 5.448562424837363]]) forces = [[-2.76842980e-07 -8.23309456e-07 1.52989904e-08] [ 2.76842980e-07 -8.23309456e-07 -1.52989904e-08] [-2.76842980e-07 -8.23309456e-07 1.52989904e-08] [ 2.76842980e-07 -8.23309456e-07 -1.52989904e-08] [-1.84883570e-07 -2.69021524e-07 -8.17976193e-08] [ 1.84883570e-07 -2.69021524e-07 8.17976193e-08] [-1.84883570e-07 -2.69021524e-07 -8.17976193e-08] [ 1.84883570e-07 -2.69021524e-07 8.17976193e-08] [-5.07256771e-08 4.70586494e-07 -9.06659190e-08] [ 5.07256771e-08 4.70586494e-07 9.06659190e-08] [-5.07256771e-08 4.70586494e-07 -9.06659190e-08] [ 5.07256771e-08 4.70586494e-07 9.06659190e-08] [ 1.08935239e-25 9.69550571e-07 1.15391973e-25] [ 1.08935239e-25 9.69550571e-07 1.15391973e-25] [-1.31242549e-06 1.36969201e-07 1.42503119e-07] [ 1.31242549e-06 1.36969201e-07 -1.42503119e-07] [-1.31242549e-06 1.36969201e-07 1.42503119e-07] [ 1.31242549e-06 1.36969201e-07 -1.42503119e-07]] stress = [ 2.14009642e-08 6.40992767e-09 -3.64570185e-08 1.42409140e-24 -7.24755133e-09 -2.16691826e-27] energy per atom = -19.447844551441985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_ac, while relaxed is A2B_hP9_154_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.