element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 22:46:23 -1339.539055 4.9248 BFGS: 1 22:46:23 -1347.495748 2.5782 BFGS: 2 22:46:23 -1350.598140 0.8665 BFGS: 3 22:46:23 -1350.788193 0.4304 BFGS: 4 22:46:23 -1350.822673 0.4531 BFGS: 5 22:46:23 -1350.851810 0.4423 BFGS: 6 22:46:23 -1350.908292 0.4042 BFGS: 7 22:46:23 -1350.968308 0.3512 BFGS: 8 22:46:23 -1351.017139 0.3004 BFGS: 9 22:46:23 -1351.057267 0.2551 BFGS: 10 22:46:23 -1351.086589 0.2194 BFGS: 11 22:46:23 -1351.113512 0.2520 BFGS: 12 22:46:23 -1351.147062 0.3080 BFGS: 13 22:46:23 -1351.181465 0.2794 BFGS: 14 22:46:23 -1351.212845 0.2040 BFGS: 15 22:46:23 -1351.242361 0.2120 BFGS: 16 22:46:23 -1351.266573 0.2195 BFGS: 17 22:46:23 -1351.289181 0.2236 BFGS: 18 22:46:23 -1351.311210 0.2223 BFGS: 19 22:46:23 -1351.333514 0.2154 BFGS: 20 22:46:23 -1351.356190 0.2048 BFGS: 21 22:46:23 -1351.379959 0.1942 BFGS: 22 22:46:23 -1351.403631 0.2050 BFGS: 23 22:46:23 -1351.427025 0.2104 BFGS: 24 22:46:23 -1351.449810 0.2089 BFGS: 25 22:46:23 -1351.470648 0.2016 BFGS: 26 22:46:23 -1351.490689 0.1895 BFGS: 27 22:46:23 -1351.508767 0.1732 BFGS: 28 22:46:23 -1351.525332 0.1533 BFGS: 29 22:46:23 -1351.539319 0.1301 BFGS: 30 22:46:23 -1351.548849 0.1041 BFGS: 31 22:46:23 -1351.557963 0.0874 BFGS: 32 22:46:24 -1351.564854 0.0710 BFGS: 33 22:46:24 -1351.568357 0.0673 BFGS: 34 22:46:24 -1351.571286 0.0759 BFGS: 35 22:46:24 -1351.580215 0.0754 BFGS: 36 22:46:24 -1351.587917 0.0729 BFGS: 37 22:46:24 -1351.592128 0.0520 BFGS: 38 22:46:24 -1351.593665 0.0286 BFGS: 39 22:46:24 -1351.594424 0.0264 BFGS: 40 22:46:24 -1351.594921 0.0195 BFGS: 41 22:46:24 -1351.595139 0.0132 BFGS: 42 22:46:24 -1351.595216 0.0084 BFGS: 43 22:46:24 -1351.595169 0.0055 BFGS: 44 22:46:24 -1351.595201 0.0054 BFGS: 45 22:46:24 -1351.595333 0.0056 BFGS: 46 22:46:24 -1351.595330 0.0058 BFGS: 47 22:46:24 -1351.595289 0.0060 BFGS: 48 22:46:24 -1351.595316 0.0061 BFGS: 49 22:46:24 -1351.595305 0.0059 BFGS: 50 22:46:24 -1351.595276 0.0056 BFGS: 51 22:46:24 -1351.595273 0.0054 BFGS: 52 22:46:24 -1351.595292 0.0054 BFGS: 53 22:46:24 -1351.595353 0.0054 BFGS: 54 22:46:24 -1351.595288 0.0054 BFGS: 55 22:46:24 -1351.595273 0.0055 BFGS: 56 22:46:24 -1351.595389 0.0057 BFGS: 57 22:46:24 -1351.595456 0.0059 BFGS: 58 22:46:24 -1351.595523 0.0067 BFGS: 59 22:46:24 -1351.595797 0.0108 BFGS: 60 22:46:24 -1351.594141 0.0135 BFGS: 61 22:46:24 -1351.594375 0.0153 BFGS: 62 22:46:24 -1351.594632 0.0166 BFGS: 63 22:46:24 -1351.594809 0.0176 BFGS: 64 22:46:24 -1351.595033 0.0183 BFGS: 65 22:46:24 -1351.595284 0.0189 BFGS: 66 22:46:24 -1351.595569 0.0193 BFGS: 67 22:46:24 -1351.595825 0.0196 BFGS: 68 22:46:24 -1351.594358 0.0198 BFGS: 69 22:46:24 -1351.594637 0.0200 BFGS: 70 22:46:24 -1351.594954 0.0201 BFGS: 71 22:46:24 -1351.595260 0.0201 BFGS: 72 22:46:24 -1351.595542 0.0201 BFGS: 73 22:46:24 -1351.595831 0.0200 BFGS: 74 22:46:24 -1351.596107 0.0199 BFGS: 75 22:46:24 -1351.594409 0.0198 BFGS: 76 22:46:24 -1351.594658 0.0196 BFGS: 77 22:46:24 -1351.595001 0.0194 BFGS: 78 22:46:24 -1351.595215 0.0192 BFGS: 79 22:46:24 -1351.595507 0.0190 BFGS: 80 22:46:24 -1351.593798 0.0187 BFGS: 81 22:46:24 -1351.594080 0.0185 BFGS: 82 22:46:24 -1351.594394 0.0183 BFGS: 83 22:46:24 -1351.594609 0.0180 BFGS: 84 22:46:24 -1351.594870 0.0178 BFGS: 85 22:46:24 -1351.595104 0.0175 BFGS: 86 22:46:24 -1351.595435 0.0172 BFGS: 87 22:46:25 -1351.595722 0.0169 BFGS: 88 22:46:25 -1351.595985 0.0167 BFGS: 89 22:46:25 -1351.594124 0.0163 BFGS: 90 22:46:25 -1351.594390 0.0161 BFGS: 91 22:46:25 -1351.594629 0.0159 BFGS: 92 22:46:25 -1351.594878 0.0156 BFGS: 93 22:46:25 -1351.595095 0.0153 BFGS: 94 22:46:25 -1351.595333 0.0150 BFGS: 95 22:46:25 -1351.595593 0.0147 BFGS: 96 22:46:25 -1351.595804 0.0144 BFGS: 97 22:46:25 -1351.596133 0.0141 BFGS: 98 22:46:25 -1351.596334 0.0138 BFGS: 99 22:46:25 -1351.596434 0.0134 BFGS: 100 22:46:25 -1351.596676 0.0131 BFGS: 101 22:46:25 -1351.596835 0.0128 BFGS: 102 22:46:25 -1351.597014 0.0125 BFGS: 103 22:46:25 -1351.595170 0.0121 BFGS: 104 22:46:25 -1351.595504 0.0119 BFGS: 105 22:46:25 -1351.595676 0.0116 BFGS: 106 22:46:25 -1351.595844 0.0113 BFGS: 107 22:46:25 -1351.595888 0.0109 BFGS: 108 22:46:25 -1351.596071 0.0106 BFGS: 109 22:46:25 -1351.596233 0.0103 BFGS: 110 22:46:25 -1351.596683 0.0100 BFGS: 111 22:46:25 -1351.597040 0.0096 BFGS: 112 22:46:25 -1351.597025 0.0092 BFGS: 113 22:46:25 -1351.597385 0.0089 BFGS: 114 22:46:25 -1351.597325 0.0086 BFGS: 115 22:46:25 -1351.597506 0.0082 BFGS: 116 22:46:25 -1351.597633 0.0079 BFGS: 117 22:46:25 -1351.597757 0.0076 BFGS: 118 22:46:25 -1351.598111 0.0073 BFGS: 119 22:46:25 -1351.598001 0.0069 BFGS: 120 22:46:25 -1351.598138 0.0066 BFGS: 121 22:46:25 -1351.598251 0.0063 BFGS: 122 22:46:25 -1351.598353 0.0060 BFGS: 123 22:46:25 -1351.598475 0.0056 BFGS: 124 22:46:25 -1351.596540 0.0052 BFGS: 125 22:46:26 -1351.596865 0.0050 BFGS: 126 22:46:26 -1351.596953 0.0047 BFGS: 127 22:46:26 -1351.596777 0.0043 BFGS: 128 22:46:26 -1351.596849 0.0040 BFGS: 129 22:46:26 -1351.597155 0.0038 BFGS: 130 22:46:26 -1351.596937 0.0034 BFGS: 131 22:46:26 -1351.596998 0.0031 BFGS: 132 22:46:26 -1351.597050 0.0028 BFGS: 133 22:46:26 -1351.597100 0.0025 BFGS: 134 22:46:26 -1351.597155 0.0022 BFGS: 135 22:46:26 -1351.597456 0.0020 BFGS: 136 22:46:26 -1351.597254 0.0016 BFGS: 137 22:46:26 -1351.599038 0.0014 BFGS: 138 22:46:26 -1351.599078 0.0011 BFGS: 139 22:46:26 -1351.599092 0.0008 BFGS: 140 22:46:26 -1351.599118 0.0007 BFGS: 141 22:46:26 -1351.599139 0.0005 BFGS: 142 22:46:26 -1351.599108 0.0004 BFGS: 143 22:46:26 -1351.599165 0.0004 BFGS: 144 22:46:26 -1351.599152 0.0003 BFGS: 145 22:46:26 -1351.599140 0.0001 BFGS: 146 22:46:26 -1351.599138 0.0001 BFGS: 147 22:46:26 -1351.599146 0.0000 BFGS: 148 22:46:26 -1351.599155 0.0000 BFGS: 149 22:46:26 -1351.599148 0.0000 BFGS: 150 22:46:26 -1351.599143 0.0000 BFGS: 151 22:46:26 -1351.599145 0.0000 BFGS: 152 22:46:26 -1351.599139 0.0000 BFGS: 153 22:46:26 -1351.599151 0.0000 BFGS: 154 22:46:26 -1351.599149 0.0000 BFGS: 155 22:46:26 -1351.599144 0.0000 BFGS: 156 22:46:26 -1351.599135 0.0000 BFGS: 157 22:46:26 -1351.599142 0.0000 BFGS: 158 22:46:26 -1351.599144 0.0000 BFGS: 159 22:46:26 -1351.599144 0.0000 BFGS: 160 22:46:26 -1351.599132 0.0000 BFGS: 161 22:46:26 -1351.599145 0.0000 BFGS: 162 22:46:26 -1351.599148 0.0000 BFGS: 163 22:46:26 -1351.599141 0.0000 BFGS: 164 22:46:26 -1351.599138 0.0000 BFGS: 165 22:46:26 -1351.599140 0.0000 BFGS: 166 22:46:26 -1351.599144 0.0000 BFGS: 167 22:46:26 -1351.599145 0.0000 BFGS: 168 22:46:26 -1351.599134 0.0000 BFGS: 169 22:46:26 -1351.599143 0.0000 BFGS: 170 22:46:26 -1351.599148 0.0000 BFGS: 171 22:46:27 -1351.599143 0.0000 BFGS: 172 22:46:27 -1351.599138 0.0000 BFGS: 173 22:46:27 -1351.599135 0.0000 BFGS: 174 22:46:27 -1351.599150 0.0000 BFGS: 175 22:46:27 -1351.599150 0.0000 BFGS: 176 22:46:27 -1351.599145 0.0000 BFGS: 177 22:46:27 -1351.599145 0.0000 BFGS: 178 22:46:27 -1351.599144 0.0000 BFGS: 179 22:46:27 -1351.599144 0.0000 BFGS: 180 22:46:27 -1351.599150 0.0000 BFGS: 181 22:46:27 -1351.599145 0.0000 BFGS: 182 22:46:27 -1351.599141 0.0000 BFGS: 183 22:46:27 -1351.599145 0.0000 BFGS: 184 22:46:27 -1351.599150 0.0000 BFGS: 185 22:46:27 -1351.599145 0.0000 BFGS: 186 22:46:27 -1351.599137 0.0000 BFGS: 187 22:46:27 -1351.599147 0.0000 BFGS: 188 22:46:27 -1351.599144 0.0000 BFGS: 189 22:46:27 -1351.599147 0.0000 BFGS: 190 22:46:27 -1351.599148 0.0000 BFGS: 191 22:46:27 -1351.599136 0.0000 BFGS: 192 22:46:27 -1351.599145 0.0000 BFGS: 193 22:46:27 -1351.599136 0.0000 BFGS: 194 22:46:27 -1351.599152 0.0000 BFGS: 195 22:46:27 -1351.599134 0.0000 BFGS: 196 22:46:27 -1351.599144 0.0000 BFGS: 197 22:46:27 -1351.599142 0.0000 BFGS: 198 22:46:27 -1351.599146 0.0000 BFGS: 199 22:46:27 -1351.599144 0.0000 BFGS: 200 22:46:27 -1351.599138 0.0000 BFGS: 201 22:46:27 -1351.599150 0.0000 BFGS: 202 22:46:27 -1351.599147 0.0000 BFGS: 203 22:46:27 -1351.599136 0.0000 BFGS: 204 22:46:27 -1351.599144 0.0000 BFGS: 205 22:46:27 -1351.599141 0.0000 BFGS: 206 22:46:27 -1351.599144 0.0000 BFGS: 207 22:46:27 -1351.599144 0.0000 BFGS: 208 22:46:27 -1351.599143 0.0000 BFGS: 209 22:46:27 -1351.599144 0.0000 BFGS: 210 22:46:27 -1351.599147 0.0000 BFGS: 211 22:46:27 -1351.599150 0.0000 BFGS: 212 22:46:27 -1351.599137 0.0000 BFGS: 213 22:46:27 -1351.599147 0.0000 BFGS: 214 22:46:27 -1351.599138 0.0000 BFGS: 215 22:46:27 -1351.599141 0.0000 BFGS: 216 22:46:27 -1351.599143 0.0000 BFGS: 217 22:46:27 -1351.599147 0.0000 BFGS: 218 22:46:27 -1351.599148 0.0000 BFGS: 219 22:46:27 -1351.599142 0.0000 BFGS: 220 22:46:27 -1351.599147 0.0000 BFGS: 221 22:46:28 -1351.599138 0.0000 BFGS: 222 22:46:28 -1351.599144 0.0000 BFGS: 223 22:46:28 -1351.599149 0.0000 BFGS: 224 22:46:28 -1351.599137 0.0000 BFGS: 225 22:46:28 -1351.599147 0.0000 BFGS: 226 22:46:28 -1351.599147 0.0000 BFGS: 227 22:46:28 -1351.599143 0.0000 BFGS: 228 22:46:28 -1351.599141 0.0000 BFGS: 229 22:46:28 -1351.599149 0.0000 BFGS: 230 22:46:28 -1351.599143 0.0000 BFGS: 231 22:46:28 -1351.599143 0.0000 BFGS: 232 22:46:28 -1351.599147 0.0000 BFGS: 233 22:46:28 -1351.599141 0.0000 BFGS: 234 22:46:28 -1351.599142 0.0000 BFGS: 235 22:46:28 -1351.599149 0.0000 BFGS: 236 22:46:28 -1351.599146 0.0000 BFGS: 237 22:46:28 -1351.599138 0.0000 BFGS: 238 22:46:28 -1351.599147 0.0000 BFGS: 239 22:46:28 -1351.599149 0.0000 BFGS: 240 22:46:28 -1351.599143 0.0000 BFGS: 241 22:46:28 -1351.599147 0.0000 BFGS: 242 22:46:28 -1351.599138 0.0000 BFGS: 243 22:46:28 -1351.599146 0.0000 BFGS: 244 22:46:28 -1351.599146 0.0000 BFGS: 245 22:46:28 -1351.599147 0.0000 BFGS: 246 22:46:28 -1351.599141 0.0000 BFGS: 247 22:46:28 -1351.599144 0.0000 BFGS: 248 22:46:28 -1351.599144 0.0000 BFGS: 249 22:46:28 -1351.599141 0.0000 BFGS: 250 22:46:28 -1351.599148 0.0000 BFGS: 251 22:46:28 -1351.599144 0.0000 BFGS: 252 22:46:28 -1351.599147 0.0000 BFGS: 253 22:46:28 -1351.599141 0.0000 BFGS: 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0.0000 BFGS: 280 22:46:29 -1351.599146 0.0000 BFGS: 281 22:46:29 -1351.599149 0.0000 BFGS: 282 22:46:29 -1351.599141 0.0000 BFGS: 283 22:46:29 -1351.599146 0.0000 BFGS: 284 22:46:29 -1351.599142 0.0000 BFGS: 285 22:46:29 -1351.599144 0.0000 BFGS: 286 22:46:29 -1351.599144 0.0000 BFGS: 287 22:46:29 -1351.599148 0.0000 BFGS: 288 22:46:29 -1351.599144 0.0000 BFGS: 289 22:46:29 -1351.599141 0.0000 BFGS: 290 22:46:29 -1351.599146 0.0000 BFGS: 291 22:46:29 -1351.599144 0.0000 BFGS: 292 22:46:29 -1351.599149 0.0000 BFGS: 293 22:46:29 -1351.599141 0.0000 BFGS: 294 22:46:29 -1351.599148 0.0000 BFGS: 295 22:46:29 -1351.599145 0.0000 BFGS: 296 22:46:29 -1351.599147 0.0000 BFGS: 297 22:46:29 -1351.599138 0.0000 BFGS: 298 22:46:29 -1351.599146 0.0000 BFGS: 299 22:46:29 -1351.599141 0.0000 BFGS: 300 22:46:29 -1351.599144 0.0000 BFGS: 301 22:46:29 -1351.599146 0.0000 BFGS: 302 22:46:29 -1351.599144 0.0000 BFGS: 303 22:46:29 -1351.599141 0.0000 BFGS: 304 22:46:29 -1351.599148 0.0000 BFGS: 305 22:46:29 -1351.599142 0.0000 BFGS: 306 22:46:29 -1351.599141 0.0000 BFGS: 307 22:46:29 -1351.599147 0.0000 BFGS: 308 22:46:29 -1351.599151 0.0000 BFGS: 309 22:46:29 -1351.599146 0.0000 BFGS: 310 22:46:29 -1351.599138 0.0000 BFGS: 311 22:46:29 -1351.599146 0.0000 BFGS: 312 22:46:29 -1351.599147 0.0000 BFGS: 313 22:46:29 -1351.599151 0.0000 BFGS: 314 22:46:29 -1351.599144 0.0000 BFGS: 315 22:46:29 -1351.599138 0.0000 BFGS: 316 22:46:29 -1351.599144 0.0000 BFGS: 317 22:46:29 -1351.599148 0.0000 BFGS: 318 22:46:29 -1351.599141 0.0000 BFGS: 319 22:46:29 -1351.599147 0.0000 BFGS: 320 22:46:29 -1351.599144 0.0000 BFGS: 321 22:46:29 -1351.599142 0.0000 BFGS: 322 22:46:29 -1351.599142 0.0000 BFGS: 323 22:46:29 -1351.599147 0.0000 BFGS: 324 22:46:29 -1351.599140 0.0000 BFGS: 325 22:46:29 -1351.599148 0.0000 BFGS: 326 22:46:29 -1351.599145 0.0000 BFGS: 327 22:46:30 -1351.599147 0.0000 BFGS: 328 22:46:30 -1351.599147 0.0000 BFGS: 329 22:46:30 -1351.599142 0.0000 BFGS: 330 22:46:30 -1351.599145 0.0000 BFGS: 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-1351.599147 0.0000 BFGS: 9999 22:49:27 -1351.599148 0.0000 BFGS: 10000 22:49:27 -1351.599145 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.973247182110325e-07 eV/Angstrom Maximum stress component: 6.294004412376124e-10 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', '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 = [[6.70183015e-02 4.70055877e-01 7.18926677e-01] [5.29944123e-01 5.96962424e-01 3.85593343e-01] [4.03037576e-01 9.32981699e-01 5.22600101e-02] [9.32981699e-01 5.29944123e-01 7.18926677e-01] [4.70055877e-01 4.03037576e-01 3.85593343e-01] [5.96962424e-01 6.70183015e-02 5.22600101e-02] [4.70055877e-01 6.70183015e-02 9.47739990e-01] [5.96962424e-01 5.29944123e-01 2.81073323e-01] [9.32981699e-01 4.03037576e-01 6.14406657e-01] 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[2.99773443e-01 9.30858905e-01 9.29551544e-01] [6.31085462e-01 7.00226557e-01 2.62884877e-01] [6.91410947e-02 3.68914538e-01 5.96218211e-01] [7.00226557e-01 6.91410947e-02 9.29551544e-01] [3.68914538e-01 2.99773443e-01 2.62884877e-01] [9.30858905e-01 6.31085462e-01 5.96218211e-01] [1.79870520e-01 7.47363072e-01 8.95919804e-01] [2.52636928e-01 4.32507447e-01 5.62586471e-01] [5.67492553e-01 8.20129480e-01 2.29253138e-01] [8.20129480e-01 2.52636928e-01 8.95919804e-01] [7.47363072e-01 5.67492553e-01 5.62586471e-01] [4.32507447e-01 1.79870520e-01 2.29253138e-01] [7.47363072e-01 1.79870520e-01 7.70746862e-01] [4.32507447e-01 2.52636928e-01 1.04080196e-01] [8.20129480e-01 5.67492553e-01 4.37413529e-01] [2.52636928e-01 8.20129480e-01 7.70746862e-01] [5.67492553e-01 7.47363072e-01 1.04080196e-01] [1.79870520e-01 4.32507447e-01 4.37413529e-01] [3.76118169e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 3.76118169e-01 6.66666667e-01] [6.23881831e-01 6.23881831e-01 3.33333333e-01] [6.23881831e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 6.23881831e-01 6.66666667e-01] [3.76118169e-01 3.76118169e-01 3.33333333e-01] [5.65179666e-01 1.30359333e-01 1.00000000e+00] [8.69640667e-01 4.34820334e-01 6.66666667e-01] [5.65179666e-01 4.34820334e-01 3.33333333e-01] [4.34820334e-01 8.69640667e-01 1.00000000e+00] [1.30359333e-01 5.65179666e-01 6.66666667e-01] [4.34820334e-01 5.65179666e-01 3.33333333e-01] [1.63106795e-01 7.23360273e-01 7.82549342e-01] [2.76639727e-01 4.39746522e-01 4.49216009e-01] [5.60253478e-01 8.36893205e-01 1.15882676e-01] [8.36893205e-01 2.76639727e-01 7.82549342e-01] [7.23360273e-01 5.60253478e-01 4.49216009e-01] [4.39746522e-01 1.63106795e-01 1.15882676e-01] [7.23360273e-01 1.63106795e-01 8.84117324e-01] [4.39746522e-01 2.76639727e-01 2.17450658e-01] [8.36893205e-01 5.60253478e-01 5.50783991e-01] [2.76639727e-01 8.36893205e-01 8.84117324e-01] [5.60253478e-01 7.23360273e-01 2.17450658e-01] [1.63106795e-01 4.39746522e-01 5.50783991e-01]] cellpar = Cell([[17.368261712348584, 1.0523263410460426e-17, 1.0267285139420708e-37], [-8.684130856174292, 15.04135586247049, 1.443075551682672e-37], [1.4001458407256735e-36, 1.7928566691643518e-36, 13.958065099658176]]) forces = [[-5.57012824e-08 5.27350029e-08 1.07296984e-07] [-1.78192110e-08 -7.46062270e-08 1.07296984e-07] [ 7.35204934e-08 2.18712241e-08 1.07296984e-07] [ 5.57012824e-08 -5.27350029e-08 1.07296984e-07] [ 1.78192110e-08 7.46062270e-08 1.07296984e-07] [-7.35204934e-08 -2.18712241e-08 1.07296984e-07] [ 7.35204934e-08 -2.18712241e-08 -1.07296984e-07] [-5.57012824e-08 -5.27350029e-08 -1.07296984e-07] [-1.78192110e-08 7.46062270e-08 -1.07296984e-07] [-7.35204934e-08 2.18712241e-08 -1.07296984e-07] [ 5.57012824e-08 5.27350029e-08 -1.07296984e-07] [ 1.78192110e-08 -7.46062270e-08 -1.07296984e-07] [ 7.40063569e-09 3.44683331e-09 1.70184603e-07] [-6.68536306e-09 4.68572185e-09 1.70184603e-07] [-7.15272632e-10 -8.13255517e-09 1.70184603e-07] [-7.40063569e-09 -3.44683331e-09 1.70184603e-07] [ 6.68536306e-09 -4.68572185e-09 1.70184603e-07] [ 7.15272632e-10 8.13255517e-09 1.70184603e-07] [-7.15272632e-10 8.13255517e-09 -1.70184603e-07] [ 7.40063569e-09 -3.44683331e-09 -1.70184603e-07] [-6.68536306e-09 -4.68572185e-09 -1.70184603e-07] [ 7.15272632e-10 -8.13255517e-09 -1.70184603e-07] [-7.40063569e-09 3.44683331e-09 -1.70184603e-07] [ 6.68536306e-09 4.68572185e-09 -1.70184603e-07] [-1.87484003e-08 -6.43450399e-09 2.58103304e-08] [ 1.49466441e-08 -1.30193390e-08 2.58103304e-08] [ 3.80175624e-09 1.94538429e-08 2.58103304e-08] [ 1.87484003e-08 6.43450399e-09 2.58103304e-08] [-1.49466441e-08 1.30193390e-08 2.58103304e-08] [-3.80175624e-09 -1.94538429e-08 2.58103304e-08] [ 3.80175624e-09 -1.94538429e-08 -2.58103304e-08] [-1.87484003e-08 6.43450399e-09 -2.58103304e-08] [ 1.49466441e-08 1.30193390e-08 -2.58103304e-08] [-3.80175624e-09 1.94538429e-08 -2.58103304e-08] [ 1.87484003e-08 -6.43450399e-09 -2.58103304e-08] [-1.49466441e-08 -1.30193390e-08 -2.58103304e-08] [-2.26435294e-08 1.74640369e-09 -1.45275086e-08] [ 9.80933476e-09 -2.04830736e-08 -1.45275086e-08] [ 1.28341947e-08 1.87366699e-08 -1.45275086e-08] [ 2.26435294e-08 -1.74640369e-09 -1.45275086e-08] [-9.80933476e-09 2.04830736e-08 -1.45275086e-08] [-1.28341947e-08 -1.87366699e-08 -1.45275086e-08] [ 1.28341947e-08 -1.87366699e-08 1.45275086e-08] [-2.26435294e-08 -1.74640369e-09 1.45275086e-08] [ 9.80933476e-09 2.04830736e-08 1.45275086e-08] [-1.28341947e-08 1.87366699e-08 1.45275086e-08] [ 2.26435294e-08 1.74640369e-09 1.45275086e-08] [-9.80933476e-09 -2.04830736e-08 1.45275086e-08] [ 1.99121588e-11 -1.06171032e-21 9.85245085e-22] [-9.95607942e-12 1.72444354e-11 7.38933814e-22] [-9.95607943e-12 -1.72444354e-11 2.09364581e-21] [-1.99121589e-11 1.06171032e-21 -4.92622542e-22] [ 9.95607943e-12 -1.72444354e-11 -9.85245085e-22] [ 9.95607943e-12 1.72444354e-11 -9.85245085e-22] [ 2.04971383e-21 3.70503887e-08 -9.85245085e-22] [-3.20865778e-08 -1.85251944e-08 -1.23155636e-22] [ 3.20865778e-08 -1.85251944e-08 9.85245085e-22] [-2.41247274e-21 -3.70503887e-08 9.85245085e-22] [ 3.20865778e-08 1.85251944e-08 2.46311271e-22] [-3.20865778e-08 1.85251944e-08 4.92622542e-22] [ 9.83723265e-08 1.71055669e-07 1.34677537e-07] [-1.97324718e-07 -3.34900766e-10 1.34677537e-07] [ 9.89523917e-08 -1.70720768e-07 1.34677537e-07] [-9.83723265e-08 -1.71055669e-07 1.34677537e-07] [ 1.97324718e-07 3.34900766e-10 1.34677537e-07] [-9.89523917e-08 1.70720768e-07 1.34677537e-07] [ 9.89523917e-08 1.70720768e-07 -1.34677537e-07] [ 9.83723265e-08 -1.71055669e-07 -1.34677537e-07] [-1.97324718e-07 3.34900766e-10 -1.34677537e-07] [-9.89523917e-08 -1.70720768e-07 -1.34677537e-07] [-9.83723265e-08 1.71055669e-07 -1.34677537e-07] [ 1.97324718e-07 -3.34900766e-10 -1.34677537e-07]] stress = [ 1.53398149e-10 1.53398149e-10 -6.29400441e-10 -1.22876029e-46 -5.02427887e-47 5.96144739e-25] energy per atom = -18.772210340348185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0