element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_5_12c_ab5c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.7426', '1.002605', '0.71075342', '89.8996', '0.71156954', '0.28756338', '0.25617484', '0.73251933', '0.23106435', '0.23531536', '0.56074042', '0.12381794', '0.76451479', '0.43851711', '0.62485211', '0.93875667', '0.23596385', '0.37578981', '0.060525646', '0.76404866', '0.8756396', '0.082452743', '0.65891552', '0.095317351', '0.91822479', '0.34117668', '0.59537201', '0.34205783', '0.58297604', '0.34701327', '0.65845888', '0.41729957', '0.84606861', '0.232347', '0.74379602', '0.98082004', '0.7676371', '0.25583288', '0.47998259', '0.74384278', '0.2681329', '0.73036111', '0.71153792', '0.50047257', '0.75024911', '0.17378943', '0.79913936', '0.85728546', '0.82678334', '0.20134132', '0.35751208', '0.79986798', '0.3255678', '0.60703473', '0.20053519', '0.6739935', '0.10833149'] 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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[2.4382516e-01 2.3251933e-01 7.6893565e-01] [2.6468464e-01 6.0740420e-02 8.7618206e-01] [7.3548521e-01 9.3851711e-01 3.7514789e-01] [5.6124333e-01 7.3596385e-01 6.2421019e-01] [4.3947435e-01 2.6404866e-01 1.2436040e-01] [4.1754726e-01 1.5891552e-01 9.0468265e-01] [5.8177521e-01 8.4117668e-01 4.0462799e-01] [1.5794217e-01 8.2976040e-02 6.5298673e-01] [8.4154112e-01 9.1729957e-01 1.5393139e-01] [2.6765300e-01 2.4379602e-01 1.9179960e-02] [7.3236290e-01 7.5583288e-01 5.2001741e-01] [7.5615722e-01 7.6813290e-01 2.6963889e-01] [0.0000000e+00 7.1156954e-01 0.0000000e+00] [0.0000000e+00 2.8756338e-01 5.0000000e-01] [7.8846208e-01 4.7257000e-04 2.4975089e-01] [3.2621057e-01 2.9913936e-01 1.4271454e-01] [6.7321666e-01 7.0134132e-01 6.4248792e-01] [7.0013202e-01 8.2556780e-01 3.9296527e-01] [2.9946481e-01 1.7399350e-01 8.9166851e-01]] spacegroup = 5 cell = [[13.7426, 0, 0], [0, 13.7784, 0], [0.017115859954477, 0, 9.767585003845]] ========================================= Step Time Energy fmax BFGS: 0 18:56:25 -1354.651749 3.421848 BFGS: 1 18:56:26 -1359.467964 1.993282 BFGS: 2 18:56:26 -1361.353756 0.428365 BFGS: 3 18:56:26 -1361.418001 0.428031 BFGS: 4 18:56:26 -1361.441259 0.443041 BFGS: 5 18:56:26 -1361.502638 0.445786 BFGS: 6 18:56:26 -1361.525544 0.422596 BFGS: 7 18:56:26 -1361.551429 0.382744 BFGS: 8 18:56:26 -1361.579652 0.337242 BFGS: 9 18:56:26 -1361.612134 0.296759 BFGS: 10 18:56:26 -1361.643900 0.260489 BFGS: 11 18:56:26 -1361.675674 0.226856 BFGS: 12 18:56:26 -1361.706910 0.194670 BFGS: 13 18:56:26 -1361.734639 0.165457 BFGS: 14 18:56:26 -1361.759688 0.138749 BFGS: 15 18:56:27 -1361.779035 0.133102 BFGS: 16 18:56:27 -1361.792831 0.129249 BFGS: 17 18:56:27 -1361.804158 0.126763 BFGS: 18 18:56:27 -1361.811313 0.124862 BFGS: 19 18:56:27 -1361.816779 0.141429 BFGS: 20 18:56:27 -1361.828230 0.174872 BFGS: 21 18:56:28 -1361.848109 0.178185 BFGS: 22 18:56:28 -1361.866429 0.124427 BFGS: 23 18:56:28 -1361.875260 0.108409 BFGS: 24 18:56:28 -1361.883602 0.117593 BFGS: 25 18:56:28 -1361.892815 0.122713 BFGS: 26 18:56:28 -1361.914582 0.152006 BFGS: 27 18:56:28 -1361.930138 0.164332 BFGS: 28 18:56:29 -1361.946522 0.173292 BFGS: 29 18:56:29 -1361.961744 0.178166 BFGS: 30 18:56:29 -1361.978187 0.177526 BFGS: 31 18:56:29 -1361.993720 0.173681 BFGS: 32 18:56:29 -1362.010615 0.168555 BFGS: 33 18:56:29 -1362.028026 0.163418 BFGS: 34 18:56:29 -1362.045377 0.159274 BFGS: 35 18:56:29 -1362.063399 0.171462 BFGS: 36 18:56:29 -1362.082819 0.193753 BFGS: 37 18:56:29 -1362.100904 0.212169 BFGS: 38 18:56:30 -1362.123564 0.226133 BFGS: 39 18:56:30 -1362.143678 0.236055 BFGS: 40 18:56:30 -1362.168327 0.240963 BFGS: 41 18:56:30 -1362.193403 0.240685 BFGS: 42 18:56:30 -1362.224370 0.234847 BFGS: 43 18:56:30 -1362.258516 0.235928 BFGS: 44 18:56:30 -1362.285106 0.227753 BFGS: 45 18:56:30 -1362.322986 0.205642 BFGS: 46 18:56:30 -1362.365751 0.155351 BFGS: 47 18:56:31 -1362.378601 0.111749 BFGS: 48 18:56:31 -1362.383278 0.081682 BFGS: 49 18:56:31 -1362.389147 0.063322 BFGS: 50 18:56:31 -1362.391889 0.059492 BFGS: 51 18:56:31 -1362.395582 0.050513 BFGS: 52 18:56:31 -1362.396363 0.051421 BFGS: 53 18:56:31 -1362.397038 0.057121 BFGS: 54 18:56:31 -1362.397809 0.060248 BFGS: 55 18:56:31 -1362.396577 0.060107 BFGS: 56 18:56:31 -1362.398049 0.055709 BFGS: 57 18:56:31 -1362.399716 0.054953 BFGS: 58 18:56:32 -1362.401888 0.062743 BFGS: 59 18:56:32 -1362.404924 0.066106 BFGS: 60 18:56:32 -1362.416636 0.069528 BFGS: 61 18:56:32 -1362.422139 0.083630 BFGS: 62 18:56:32 -1362.426556 0.092553 BFGS: 63 18:56:32 -1362.433029 0.092069 BFGS: 64 18:56:32 -1362.439296 0.085872 BFGS: 65 18:56:32 -1362.443152 0.080507 BFGS: 66 18:56:32 -1362.446642 0.072569 BFGS: 67 18:56:32 -1362.449313 0.061808 BFGS: 68 18:56:33 -1362.452040 0.054553 BFGS: 69 18:56:33 -1362.451757 0.060383 BFGS: 70 18:56:33 -1362.455364 0.061863 BFGS: 71 18:56:33 -1362.459098 0.063956 BFGS: 72 18:56:33 -1362.460526 0.051652 BFGS: 73 18:56:33 -1362.462410 0.041634 BFGS: 74 18:56:33 -1362.463922 0.035415 BFGS: 75 18:56:33 -1362.466626 0.026871 BFGS: 76 18:56:33 -1362.467582 0.024085 BFGS: 77 18:56:34 -1362.468008 0.025958 BFGS: 78 18:56:34 -1362.469070 0.021892 BFGS: 79 18:56:34 -1362.468749 0.016206 BFGS: 80 18:56:34 -1362.469046 0.016636 BFGS: 81 18:56:34 -1362.469185 0.017906 BFGS: 82 18:56:34 -1362.469259 0.018161 BFGS: 83 18:56:34 -1362.469312 0.018256 BFGS: 84 18:56:35 -1362.469413 0.018214 BFGS: 85 18:56:35 -1362.469575 0.018062 BFGS: 86 18:56:36 -1362.469768 0.017706 BFGS: 87 18:56:36 -1362.468696 0.022948 BFGS: 88 18:56:37 -1362.469660 0.029501 BFGS: 89 18:56:38 -1362.471463 0.032508 BFGS: 90 18:56:38 -1362.473540 0.045231 BFGS: 91 18:56:38 -1362.475242 0.052127 BFGS: 92 18:56:38 -1362.475739 0.043566 BFGS: 93 18:56:38 -1362.474956 0.035711 BFGS: 94 18:56:39 -1362.475307 0.033019 BFGS: 95 18:56:39 -1362.475373 0.033944 BFGS: 96 18:56:40 -1362.471208 0.031515 BFGS: 97 18:56:41 -1362.470323 0.026803 BFGS: 98 18:56:41 -1362.470197 0.030057 BFGS: 99 18:56:41 -1362.468855 0.031927 BFGS: 100 18:56:41 -1362.468886 0.036041 BFGS: 101 18:56:41 -1362.469454 0.030180 BFGS: 102 18:56:41 -1362.469722 0.023481 BFGS: 103 18:56:41 -1362.469920 0.017268 BFGS: 104 18:56:42 -1362.470040 0.016559 BFGS: 105 18:56:42 -1362.470171 0.008468 BFGS: 106 18:56:42 -1362.470199 0.003065 BFGS: 107 18:56:42 -1362.470204 0.002418 BFGS: 108 18:56:42 -1362.470214 0.001923 BFGS: 109 18:56:42 -1362.470214 0.001913 BFGS: 110 18:56:42 -1362.470235 0.002105 BFGS: 111 18:56:42 -1362.470218 0.002246 BFGS: 112 18:56:42 -1362.470233 0.002251 BFGS: 113 18:56:42 -1362.470255 0.003347 BFGS: 114 18:56:42 -1362.470248 0.004391 BFGS: 115 18:56:42 -1362.470248 0.005351 BFGS: 116 18:56:42 -1362.470224 0.005479 BFGS: 117 18:56:42 -1362.470202 0.003917 BFGS: 118 18:56:42 -1362.470214 0.002924 BFGS: 119 18:56:42 -1362.470197 0.001913 BFGS: 120 18:56:42 -1362.470205 0.002408 BFGS: 121 18:56:43 -1362.470206 0.002274 BFGS: 122 18:56:43 -1362.470196 0.001339 BFGS: 123 18:56:43 -1362.470209 0.001118 BFGS: 124 18:56:43 -1362.470214 0.000747 BFGS: 125 18:56:43 -1362.470222 0.000373 BFGS: 126 18:56:43 -1362.470224 0.000399 BFGS: 127 18:56:43 -1362.470203 0.000413 BFGS: 128 18:56:43 -1362.470204 0.000422 BFGS: 129 18:56:43 -1362.470216 0.000426 BFGS: 130 18:56:43 -1362.470214 0.000418 BFGS: 131 18:56:44 -1362.470212 0.000403 BFGS: 132 18:56:44 -1362.470216 0.000387 BFGS: 133 18:56:44 -1362.470212 0.000373 BFGS: 134 18:56:44 -1362.470209 0.000361 BFGS: 135 18:56:45 -1362.470204 0.000354 BFGS: 136 18:56:45 -1362.470211 0.000350 BFGS: 137 18:56:46 -1362.470199 0.000346 BFGS: 138 18:56:46 -1362.470209 0.000338 BFGS: 139 18:56:46 -1362.470214 0.000325 BFGS: 140 18:56:47 -1362.470221 0.000306 BFGS: 141 18:56:47 -1362.470217 0.000341 BFGS: 142 18:56:48 -1362.470208 0.000441 BFGS: 143 18:56:48 -1362.470222 0.000594 BFGS: 144 18:56:48 -1362.470214 0.000595 BFGS: 145 18:56:49 -1362.470213 0.000486 BFGS: 146 18:56:49 -1362.470216 0.000310 BFGS: 147 18:56:50 -1362.470216 0.000297 BFGS: 148 18:56:50 -1362.470207 0.000259 BFGS: 149 18:56:52 -1362.470211 0.000163 BFGS: 150 18:56:52 -1362.470201 0.000105 BFGS: 151 18:56:52 -1362.470229 0.000046 BFGS: 152 18:56:52 -1362.470201 0.000015 BFGS: 153 18:56:52 -1362.470210 0.000008 BFGS: 154 18:56:53 -1362.470216 0.000006 BFGS: 155 18:56:53 -1362.470211 0.000005 BFGS: 156 18:56:53 -1362.470207 0.000005 BFGS: 157 18:56:53 -1362.470215 0.000004 BFGS: 158 18:56:53 -1362.470216 0.000002 BFGS: 159 18:56:54 -1362.470204 0.000002 BFGS: 160 18:56:54 -1362.470213 0.000002 BFGS: 161 18:56:54 -1362.470205 0.000001 BFGS: 162 18:56:54 -1362.470201 0.000001 BFGS: 163 18:56:55 -1362.470206 0.000001 BFGS: 164 18:56:55 -1362.470202 0.000002 BFGS: 165 18:56:55 -1362.470197 0.000001 BFGS: 166 18:56:55 -1362.470206 0.000002 BFGS: 167 18:56:55 -1362.470201 0.000001 BFGS: 168 18:56:55 -1362.470210 0.000002 BFGS: 169 18:56:56 -1362.470199 0.000001 BFGS: 170 18:56:56 -1362.470207 0.000001 BFGS: 171 18:56:56 -1362.470205 0.000001 BFGS: 172 18:56:56 -1362.470196 0.000001 BFGS: 173 18:56:57 -1362.470199 0.000001 BFGS: 174 18:56:57 -1362.470200 0.000001 BFGS: 175 18:56:57 -1362.470202 0.000001 BFGS: 176 18:56:57 -1362.470194 0.000001 BFGS: 177 18:56:58 -1362.470205 0.000000 BFGS: 178 18:56:58 -1362.470193 0.000001 BFGS: 179 18:56:58 -1362.470201 0.000000 BFGS: 180 18:56:58 -1362.470200 0.000001 BFGS: 181 18:56:58 -1362.470199 0.000001 BFGS: 182 18:56:58 -1362.470200 0.000001 BFGS: 183 18:56:59 -1362.470194 0.000001 BFGS: 184 18:56:59 -1362.470199 0.000000 BFGS: 185 18:56:59 -1362.470200 0.000000 BFGS: 186 18:56:59 -1362.470198 0.000001 BFGS: 187 18:57:00 -1362.470198 0.000001 BFGS: 188 18:57:00 -1362.470197 0.000001 BFGS: 189 18:57:00 -1362.470197 0.000001 BFGS: 190 18:57:00 -1362.470199 0.000000 BFGS: 191 18:57:00 -1362.470198 0.000001 BFGS: 192 18:57:00 -1362.470198 0.000000 BFGS: 193 18:57:01 -1362.470198 0.000001 BFGS: 194 18:57:01 -1362.470193 0.000001 BFGS: 195 18:57:01 -1362.470200 0.000001 BFGS: 196 18:57:01 -1362.470198 0.000000 BFGS: 197 18:57:02 -1362.470200 0.000001 BFGS: 198 18:57:02 -1362.470198 0.000001 BFGS: 199 18:57:03 -1362.470203 0.000001 BFGS: 200 18:57:03 -1362.470191 0.000001 BFGS: 201 18:57:03 -1362.470198 0.000000 BFGS: 202 18:57:03 -1362.470199 0.000001 BFGS: 203 18:57:04 -1362.470197 0.000000 BFGS: 204 18:57:04 -1362.470197 0.000001 BFGS: 205 18:57:04 -1362.470199 0.000000 BFGS: 206 18:57:04 -1362.470197 0.000001 BFGS: 207 18:57:05 -1362.470199 0.000000 BFGS: 208 18:57:05 -1362.470194 0.000001 BFGS: 209 18:57:05 -1362.470200 0.000000 BFGS: 210 18:57:05 -1362.470196 0.000001 BFGS: 211 18:57:05 -1362.470201 0.000000 BFGS: 212 18:57:06 -1362.470197 0.000001 BFGS: 213 18:57:06 -1362.470200 0.000000 BFGS: 214 18:57:06 -1362.470199 0.000000 BFGS: 215 18:57:07 -1362.470196 0.000000 BFGS: 216 18:57:07 -1362.470199 0.000000 BFGS: 217 18:57:07 -1362.470197 0.000000 BFGS: 218 18:57:07 -1362.470198 0.000000 BFGS: 219 18:57:08 -1362.470196 0.000000 BFGS: 220 18:57:08 -1362.470198 0.000000 BFGS: 221 18:57:08 -1362.470200 0.000000 BFGS: 222 18:57:08 -1362.470195 0.000001 BFGS: 223 18:57:08 -1362.470195 0.000001 BFGS: 224 18:57:08 -1362.470195 0.000001 BFGS: 225 18:57:09 -1362.470198 0.000000 BFGS: 226 18:57:09 -1362.470200 0.000000 BFGS: 227 18:57:09 -1362.470196 0.000000 BFGS: 228 18:57:09 -1362.470200 0.000000 BFGS: 229 18:57:09 -1362.470194 0.000000 BFGS: 230 18:57:09 -1362.470197 0.000001 BFGS: 231 18:57:10 -1362.470200 0.000000 BFGS: 232 18:57:10 -1362.470199 0.000000 BFGS: 233 18:57:10 -1362.470198 0.000000 BFGS: 234 18:57:10 -1362.470199 0.000000 BFGS: 235 18:57:11 -1362.470199 0.000000 BFGS: 236 18:57:11 -1362.470196 0.000000 BFGS: 237 18:57:11 -1362.470201 0.000000 BFGS: 238 18:57:11 -1362.470199 0.000000 BFGS: 239 18:57:11 -1362.470199 0.000000 BFGS: 240 18:57:12 -1362.470200 0.000000 BFGS: 241 18:57:12 -1362.470198 0.000000 BFGS: 242 18:57:12 -1362.470204 0.000001 BFGS: 243 18:57:12 -1362.470202 0.000001 BFGS: 244 18:57:12 -1362.470203 0.000001 BFGS: 245 18:57:13 -1362.470205 0.000001 BFGS: 246 18:57:13 -1362.470209 0.000003 BFGS: 247 18:57:13 -1362.470206 0.000001 BFGS: 248 18:57:13 -1362.470201 0.000001 BFGS: 249 18:57:13 -1362.470203 0.000001 BFGS: 250 18:57:14 -1362.470200 0.000001 BFGS: 251 18:57:14 -1362.470200 0.000001 BFGS: 252 18:57:14 -1362.470199 0.000001 BFGS: 253 18:57:14 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Maximum force component: 1.4899981420268015e-07 eV/Angstrom Maximum stress component: 1.181513013396212e-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', '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 = [[2.49999979e-01 2.25854821e-01 7.50000021e-01] [7.50000021e-01 2.25854821e-01 2.49999979e-01] [7.49999979e-01 7.25854821e-01 7.50000021e-01] [2.50000021e-01 7.25854821e-01 2.49999979e-01] [3.00428147e-01 7.45720893e-02 8.50855085e-01] [6.99571853e-01 7.45720893e-02 1.49144915e-01] [8.00428147e-01 5.74572089e-01 8.50855085e-01] [1.99571853e-01 5.74572089e-01 1.49144915e-01] [6.99571920e-01 9.25427903e-01 3.50855403e-01] 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Cell([[14.08822182739177, 7.217543085142262e-20, -0.012473663732352296], [7.762878633355323e-20, 14.088227144382842, 3.606946316259028e-17], [0.008820089186052415, 2.596106045179137e-17, 9.961853008082512]]) forces = [[-3.26970467e-09 1.73712921e-09 -9.68645413e-09] [ 3.26970467e-09 1.73712921e-09 9.68645413e-09] [-3.26970467e-09 1.73712921e-09 -9.68645413e-09] [ 3.26970467e-09 1.73712921e-09 9.68645413e-09] [ 1.04947762e-08 2.09994661e-08 1.24537367e-08] [-1.04947762e-08 2.09994661e-08 -1.24537367e-08] [ 1.04947762e-08 2.09994661e-08 1.24537367e-08] [-1.04947762e-08 2.09994661e-08 -1.24537367e-08] [ 9.74969987e-08 -1.16330440e-07 -1.48999814e-07] [-9.74969987e-08 -1.16330440e-07 1.48999814e-07] [ 9.74969987e-08 -1.16330440e-07 -1.48999814e-07] [-9.74969987e-08 -1.16330440e-07 1.48999814e-07] [ 8.75847181e-08 -4.76578206e-08 4.11498314e-09] [-8.75847181e-08 -4.76578206e-08 -4.11498314e-09] [ 8.75847181e-08 -4.76578206e-08 4.11498314e-09] [-8.75847181e-08 -4.76578206e-08 -4.11498314e-09] [-1.87782105e-09 1.89256080e-09 5.54508299e-10] [ 1.87782105e-09 1.89256080e-09 -5.54508299e-10] [-1.87782105e-09 1.89256080e-09 5.54508299e-10] [ 1.87782105e-09 1.89256080e-09 -5.54508299e-10] [-1.53648028e-08 4.13748740e-08 2.57331208e-08] [ 1.53648028e-08 4.13748740e-08 -2.57331208e-08] [-1.53648028e-08 4.13748740e-08 2.57331208e-08] [ 1.53648028e-08 4.13748740e-08 -2.57331208e-08] [ 8.61215261e-08 4.40791562e-08 3.46304011e-10] [-8.61215261e-08 4.40791562e-08 -3.46304011e-10] [ 8.61215261e-08 4.40791562e-08 3.46304011e-10] [-8.61215261e-08 4.40791562e-08 -3.46304011e-10] [ 5.52699922e-09 3.60853394e-08 -3.07865093e-08] [-5.52699922e-09 3.60853394e-08 3.07865093e-08] [ 5.52699922e-09 3.60853394e-08 -3.07865093e-08] [-5.52699922e-09 3.60853394e-08 3.07865093e-08] [-3.67483379e-08 -7.13578526e-08 1.96513971e-08] [ 3.67483379e-08 -7.13578526e-08 -1.96513971e-08] [-3.67483379e-08 -7.13578526e-08 1.96513971e-08] [ 3.67483379e-08 -7.13578526e-08 -1.96513971e-08] [-5.97204483e-09 1.47483473e-08 2.10517708e-08] [ 5.97204483e-09 1.47483473e-08 -2.10517708e-08] [-5.97204483e-09 1.47483473e-08 2.10517708e-08] [ 5.97204483e-09 1.47483473e-08 -2.10517708e-08] [ 1.30309002e-08 1.51953521e-08 -8.68510107e-08] [-1.30309002e-08 1.51953521e-08 8.68510107e-08] [ 1.30309002e-08 1.51953521e-08 -8.68510107e-08] [-1.30309002e-08 1.51953521e-08 8.68510107e-08] [-4.84570016e-08 8.11868090e-08 1.18592505e-07] [ 4.84570016e-08 8.11868090e-08 -1.18592505e-07] [-4.84570016e-08 8.11868090e-08 1.18592505e-07] [ 4.84570016e-08 8.11868090e-08 -1.18592505e-07] [-9.55303991e-29 -1.73370476e-08 -4.43872740e-26] [-9.55303991e-29 -1.73370476e-08 -4.43872740e-26] [ 1.48658786e-28 2.69788933e-08 6.90728641e-26] [ 1.48658786e-28 2.69788933e-08 6.90728641e-26] [ 1.15932532e-08 1.31397820e-08 1.27743926e-08] [-1.15932532e-08 1.31397820e-08 -1.27743926e-08] [ 1.15932532e-08 1.31397820e-08 1.27743926e-08] [-1.15932532e-08 1.31397820e-08 -1.27743926e-08] [ 3.73546963e-09 -4.05077746e-09 4.42397895e-10] [-3.73546963e-09 -4.05077746e-09 -4.42397895e-10] [ 3.73546963e-09 -4.05077746e-09 4.42397895e-10] [-3.73546963e-09 -4.05077746e-09 -4.42397895e-10] [-7.29454824e-08 7.73658900e-09 -2.79379167e-08] [ 7.29454824e-08 7.73658900e-09 2.79379167e-08] [-7.29454824e-08 7.73658900e-09 -2.79379167e-08] [ 7.29454824e-08 7.73658900e-09 2.79379167e-08] [-1.07080658e-07 -3.18661201e-08 5.34411658e-08] [ 1.07080658e-07 -3.18661201e-08 -5.34411658e-08] [-1.07080658e-07 -3.18661201e-08 5.34411658e-08] [ 1.07080658e-07 -3.18661201e-08 -5.34411658e-08] [ 5.47175405e-09 -1.17333103e-08 1.27226361e-08] [-5.47175405e-09 -1.17333103e-08 -1.27226361e-08] [ 5.47175405e-09 -1.17333103e-08 1.27226361e-08] [-5.47175405e-09 -1.17333103e-08 -1.27226361e-08]] stress = [ 1.12994716e-09 3.87166230e-10 1.18151301e-09 -1.85504398e-25 -6.63316558e-10 1.04142506e-25] energy per atom = -18.92319731522287 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC72_5_12c_ab5c, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.