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 19:40:28 -1354.651749 3.4218 BFGS: 1 19:40:29 -1359.467964 1.9933 BFGS: 2 19:40:30 -1361.353756 0.4284 BFGS: 3 19:40:30 -1361.418001 0.4280 BFGS: 4 19:40:30 -1361.441259 0.4430 BFGS: 5 19:40:30 -1361.502638 0.4458 BFGS: 6 19:40:30 -1361.525544 0.4226 BFGS: 7 19:40:31 -1361.551429 0.3827 BFGS: 8 19:40:31 -1361.579652 0.3372 BFGS: 9 19:40:31 -1361.612134 0.2968 BFGS: 10 19:40:32 -1361.643900 0.2605 BFGS: 11 19:40:32 -1361.675674 0.2269 BFGS: 12 19:40:32 -1361.706910 0.1947 BFGS: 13 19:40:32 -1361.734639 0.1655 BFGS: 14 19:40:32 -1361.759688 0.1387 BFGS: 15 19:40:32 -1361.779035 0.1331 BFGS: 16 19:40:33 -1361.792831 0.1292 BFGS: 17 19:40:33 -1361.804158 0.1268 BFGS: 18 19:40:33 -1361.811313 0.1249 BFGS: 19 19:40:34 -1361.816779 0.1414 BFGS: 20 19:40:34 -1361.828230 0.1749 BFGS: 21 19:40:34 -1361.848109 0.1782 BFGS: 22 19:40:34 -1361.866429 0.1244 BFGS: 23 19:40:34 -1361.875260 0.1084 BFGS: 24 19:40:35 -1361.883602 0.1176 BFGS: 25 19:40:36 -1361.892815 0.1227 BFGS: 26 19:40:36 -1361.914582 0.1520 BFGS: 27 19:40:38 -1361.930138 0.1643 BFGS: 28 19:40:39 -1361.946522 0.1733 BFGS: 29 19:40:40 -1361.961744 0.1782 BFGS: 30 19:40:40 -1361.978187 0.1775 BFGS: 31 19:40:41 -1361.993720 0.1737 BFGS: 32 19:40:41 -1362.010615 0.1686 BFGS: 33 19:40:42 -1362.028026 0.1634 BFGS: 34 19:40:43 -1362.045377 0.1593 BFGS: 35 19:40:43 -1362.063399 0.1715 BFGS: 36 19:40:44 -1362.082819 0.1938 BFGS: 37 19:40:44 -1362.100904 0.2122 BFGS: 38 19:40:44 -1362.123564 0.2261 BFGS: 39 19:40:44 -1362.143678 0.2361 BFGS: 40 19:40:45 -1362.168327 0.2410 BFGS: 41 19:40:46 -1362.193403 0.2407 BFGS: 42 19:40:46 -1362.224370 0.2348 BFGS: 43 19:40:47 -1362.258516 0.2359 BFGS: 44 19:40:47 -1362.285106 0.2278 BFGS: 45 19:40:48 -1362.322986 0.2056 BFGS: 46 19:40:49 -1362.365751 0.1554 BFGS: 47 19:40:49 -1362.378601 0.1117 BFGS: 48 19:40:49 -1362.383278 0.0817 BFGS: 49 19:40:50 -1362.389147 0.0633 BFGS: 50 19:40:50 -1362.391889 0.0595 BFGS: 51 19:40:51 -1362.395582 0.0505 BFGS: 52 19:40:52 -1362.396363 0.0514 BFGS: 53 19:40:52 -1362.397038 0.0571 BFGS: 54 19:40:53 -1362.397809 0.0602 BFGS: 55 19:40:53 -1362.396577 0.0601 BFGS: 56 19:40:54 -1362.398049 0.0557 BFGS: 57 19:40:54 -1362.399717 0.0550 BFGS: 58 19:40:54 -1362.401886 0.0627 BFGS: 59 19:40:55 -1362.404910 0.0661 BFGS: 60 19:40:55 -1362.416640 0.0695 BFGS: 61 19:40:56 -1362.422142 0.0836 BFGS: 62 19:40:56 -1362.426561 0.0926 BFGS: 63 19:40:57 -1362.433036 0.0921 BFGS: 64 19:40:57 -1362.439286 0.0859 BFGS: 65 19:40:58 -1362.443140 0.0805 BFGS: 66 19:40:58 -1362.446642 0.0726 BFGS: 67 19:40:58 -1362.449305 0.0618 BFGS: 68 19:40:59 -1362.452042 0.0546 BFGS: 69 19:41:00 -1362.451758 0.0604 BFGS: 70 19:41:00 -1362.455360 0.0619 BFGS: 71 19:41:01 -1362.459091 0.0640 BFGS: 72 19:41:01 -1362.460534 0.0517 BFGS: 73 19:41:02 -1362.462400 0.0416 BFGS: 74 19:41:02 -1362.463936 0.0354 BFGS: 75 19:41:02 -1362.466631 0.0269 BFGS: 76 19:41:03 -1362.467587 0.0241 BFGS: 77 19:41:03 -1362.468006 0.0260 BFGS: 78 19:41:03 -1362.469067 0.0219 BFGS: 79 19:41:04 -1362.468745 0.0162 BFGS: 80 19:41:04 -1362.469055 0.0166 BFGS: 81 19:41:04 -1362.469196 0.0179 BFGS: 82 19:41:04 -1362.469262 0.0182 BFGS: 83 19:41:04 -1362.469313 0.0183 BFGS: 84 19:41:05 -1362.469406 0.0182 BFGS: 85 19:41:05 -1362.469572 0.0181 BFGS: 86 19:41:05 -1362.469773 0.0177 BFGS: 87 19:41:06 -1362.468680 0.0229 BFGS: 88 19:41:06 -1362.469667 0.0295 BFGS: 89 19:41:06 -1362.471459 0.0325 BFGS: 90 19:41:07 -1362.473555 0.0452 BFGS: 91 19:41:07 -1362.475243 0.0521 BFGS: 92 19:41:08 -1362.475729 0.0436 BFGS: 93 19:41:08 -1362.474948 0.0357 BFGS: 94 19:41:09 -1362.475319 0.0330 BFGS: 95 19:41:09 -1362.475368 0.0339 BFGS: 96 19:41:09 -1362.471205 0.0315 BFGS: 97 19:41:10 -1362.470322 0.0268 BFGS: 98 19:41:10 -1362.470204 0.0301 BFGS: 99 19:41:10 -1362.468850 0.0319 BFGS: 100 19:41:11 -1362.468892 0.0361 BFGS: 101 19:41:11 -1362.469459 0.0302 BFGS: 102 19:41:11 -1362.469719 0.0235 BFGS: 103 19:41:12 -1362.469900 0.0173 BFGS: 104 19:41:12 -1362.470043 0.0166 BFGS: 105 19:41:13 -1362.470175 0.0085 BFGS: 106 19:41:13 -1362.470195 0.0031 BFGS: 107 19:41:14 -1362.470204 0.0024 BFGS: 108 19:41:14 -1362.470213 0.0019 BFGS: 109 19:41:14 -1362.470202 0.0019 BFGS: 110 19:41:15 -1362.470229 0.0021 BFGS: 111 19:41:15 -1362.470223 0.0022 BFGS: 112 19:41:15 -1362.470240 0.0022 BFGS: 113 19:41:16 -1362.470233 0.0033 BFGS: 114 19:41:17 -1362.470249 0.0044 BFGS: 115 19:41:17 -1362.470240 0.0053 BFGS: 116 19:41:18 -1362.470218 0.0055 BFGS: 117 19:41:18 -1362.470196 0.0039 BFGS: 118 19:41:19 -1362.470192 0.0029 BFGS: 119 19:41:19 -1362.470196 0.0019 BFGS: 120 19:41:19 -1362.470200 0.0024 BFGS: 121 19:41:20 -1362.470184 0.0023 BFGS: 122 19:41:20 -1362.470199 0.0013 BFGS: 123 19:41:20 -1362.470198 0.0011 BFGS: 124 19:41:20 -1362.470221 0.0007 BFGS: 125 19:41:21 -1362.470212 0.0004 BFGS: 126 19:41:21 -1362.470203 0.0004 BFGS: 127 19:41:22 -1362.470208 0.0004 BFGS: 128 19:41:22 -1362.470204 0.0004 BFGS: 129 19:41:23 -1362.470214 0.0004 BFGS: 130 19:41:23 -1362.470197 0.0004 BFGS: 131 19:41:23 -1362.470217 0.0004 BFGS: 132 19:41:24 -1362.470198 0.0004 BFGS: 133 19:41:25 -1362.470213 0.0004 BFGS: 134 19:41:25 -1362.470200 0.0004 BFGS: 135 19:41:25 -1362.470208 0.0004 BFGS: 136 19:41:25 -1362.470207 0.0003 BFGS: 137 19:41:26 -1362.470207 0.0003 BFGS: 138 19:41:26 -1362.470196 0.0003 BFGS: 139 19:41:27 -1362.470209 0.0003 BFGS: 140 19:41:27 -1362.470216 0.0003 BFGS: 141 19:41:28 -1362.470210 0.0003 BFGS: 142 19:41:28 -1362.470200 0.0004 BFGS: 143 19:41:29 -1362.470225 0.0006 BFGS: 144 19:41:29 -1362.470221 0.0006 BFGS: 145 19:41:30 -1362.470207 0.0005 BFGS: 146 19:41:30 -1362.470204 0.0003 BFGS: 147 19:41:31 -1362.470220 0.0003 BFGS: 148 19:41:31 -1362.470205 0.0003 BFGS: 149 19:41:32 -1362.470215 0.0002 BFGS: 150 19:41:33 -1362.470211 0.0001 BFGS: 151 19:41:33 -1362.470210 0.0000 BFGS: 152 19:41:34 -1362.470220 0.0000 BFGS: 153 19:41:34 -1362.470208 0.0000 BFGS: 154 19:41:35 -1362.470217 0.0000 BFGS: 155 19:41:36 -1362.470218 0.0000 BFGS: 156 19:41:37 -1362.470199 0.0000 BFGS: 157 19:41:38 -1362.470210 0.0000 BFGS: 158 19:41:38 -1362.470207 0.0000 BFGS: 159 19:41:38 -1362.470198 0.0000 BFGS: 160 19:41:39 -1362.470199 0.0000 BFGS: 161 19:41:39 -1362.470204 0.0000 BFGS: 162 19:41:40 -1362.470193 0.0000 BFGS: 163 19:41:40 -1362.470204 0.0000 BFGS: 164 19:41:41 -1362.470195 0.0000 BFGS: 165 19:41:41 -1362.470196 0.0000 BFGS: 166 19:41:42 -1362.470203 0.0000 BFGS: 167 19:41:43 -1362.470203 0.0000 BFGS: 168 19:41:43 -1362.470191 0.0000 BFGS: 169 19:41:43 -1362.470196 0.0000 BFGS: 170 19:41:44 -1362.470202 0.0000 BFGS: 171 19:41:44 -1362.470202 0.0000 BFGS: 172 19:41:45 -1362.470201 0.0000 BFGS: 173 19:41:45 -1362.470201 0.0000 BFGS: 174 19:41:46 -1362.470206 0.0000 BFGS: 175 19:41:46 -1362.470204 0.0000 BFGS: 176 19:41:47 -1362.470200 0.0000 BFGS: 177 19:41:47 -1362.470201 0.0000 BFGS: 178 19:41:48 -1362.470204 0.0000 BFGS: 179 19:41:48 -1362.470194 0.0000 BFGS: 180 19:41:49 -1362.470208 0.0000 BFGS: 181 19:41:49 -1362.470195 0.0000 BFGS: 182 19:41:50 -1362.470204 0.0000 BFGS: 183 19:41:50 -1362.470202 0.0000 BFGS: 184 19:41:51 -1362.470206 0.0000 BFGS: 185 19:41:51 -1362.470197 0.0000 BFGS: 186 19:41:52 -1362.470204 0.0000 BFGS: 187 19:41:52 -1362.470201 0.0000 BFGS: 188 19:41:52 -1362.470202 0.0000 BFGS: 189 19:41:52 -1362.470200 0.0000 BFGS: 190 19:41:52 -1362.470201 0.0000 BFGS: 191 19:41:53 -1362.470207 0.0000 BFGS: 192 19:41:53 -1362.470204 0.0000 BFGS: 193 19:41:53 -1362.470203 0.0000 BFGS: 194 19:41:53 -1362.470199 0.0000 BFGS: 195 19:41:53 -1362.470200 0.0000 BFGS: 196 19:41:54 -1362.470202 0.0000 BFGS: 197 19:41:54 -1362.470200 0.0000 BFGS: 198 19:41:54 -1362.470203 0.0000 BFGS: 199 19:41:54 -1362.470201 0.0000 BFGS: 200 19:41:54 -1362.470205 0.0000 BFGS: 201 19:41:55 -1362.470204 0.0000 BFGS: 202 19:41:55 -1362.470206 0.0000 BFGS: 203 19:41:55 -1362.470200 0.0000 BFGS: 204 19:41:56 -1362.470203 0.0000 BFGS: 205 19:41:56 -1362.470208 0.0000 BFGS: 206 19:41:56 -1362.470204 0.0000 BFGS: 207 19:41:57 -1362.470201 0.0000 BFGS: 208 19:41:57 -1362.470206 0.0000 BFGS: 209 19:41:57 -1362.470205 0.0000 BFGS: 210 19:41:57 -1362.470207 0.0000 BFGS: 211 19:41:58 -1362.470205 0.0000 BFGS: 212 19:41:58 -1362.470207 0.0000 BFGS: 213 19:41:58 -1362.470206 0.0000 BFGS: 214 19:41:59 -1362.470207 0.0000 BFGS: 215 19:41:59 -1362.470209 0.0000 BFGS: 216 19:41:59 -1362.470203 0.0000 BFGS: 217 19:41:59 -1362.470206 0.0000 BFGS: 218 19:42:00 -1362.470201 0.0000 BFGS: 219 19:42:01 -1362.470211 0.0000 BFGS: 220 19:42:01 -1362.470211 0.0000 BFGS: 221 19:42:01 -1362.470201 0.0000 BFGS: 222 19:42:01 -1362.470211 0.0000 BFGS: 223 19:42:02 -1362.470204 0.0000 BFGS: 224 19:42:02 -1362.470207 0.0000 BFGS: 225 19:42:02 -1362.470207 0.0000 BFGS: 226 19:42:03 -1362.470204 0.0000 BFGS: 227 19:42:03 -1362.470207 0.0000 BFGS: 228 19:42:03 -1362.470209 0.0000 BFGS: 229 19:42:04 -1362.470202 0.0000 BFGS: 230 19:42:04 -1362.470210 0.0000 BFGS: 231 19:42:04 -1362.470206 0.0000 BFGS: 232 19:42:05 -1362.470206 0.0000 BFGS: 233 19:42:05 -1362.470206 0.0000 BFGS: 234 19:42:05 -1362.470207 0.0000 BFGS: 235 19:42:06 -1362.470204 0.0000 BFGS: 236 19:42:06 -1362.470208 0.0000 BFGS: 237 19:42:06 -1362.470207 0.0000 BFGS: 238 19:42:07 -1362.470208 0.0000 BFGS: 239 19:42:07 -1362.470203 0.0000 BFGS: 240 19:42:08 -1362.470209 0.0000 BFGS: 241 19:42:08 -1362.470203 0.0000 BFGS: 242 19:42:09 -1362.470209 0.0000 BFGS: 243 19:42:10 -1362.470203 0.0000 BFGS: 244 19:42:10 -1362.470209 0.0000 BFGS: 245 19:42:11 -1362.470206 0.0000 BFGS: 246 19:42:11 -1362.470209 0.0000 BFGS: 247 19:42:11 -1362.470203 0.0000 BFGS: 248 19:42:11 -1362.470209 0.0000 BFGS: 249 19:42:12 -1362.470203 0.0000 BFGS: 250 19:42:12 -1362.470209 0.0000 BFGS: 251 19:42:13 -1362.470208 0.0000 BFGS: 252 19:42:13 -1362.470204 0.0000 BFGS: 253 19:42:13 -1362.470208 0.0000 BFGS: 254 19:42:14 -1362.470204 0.0000 BFGS: 255 19:42:14 -1362.470208 0.0000 BFGS: 256 19:42:14 -1362.470205 0.0000 BFGS: 257 19:42:14 -1362.470208 0.0000 BFGS: 258 19:42:15 -1362.470204 0.0000 BFGS: 259 19:42:15 -1362.470208 0.0000 BFGS: 260 19:42:16 -1362.470208 0.0000 BFGS: 261 19:42:16 -1362.470204 0.0000 BFGS: 262 19:42:16 -1362.470207 0.0000 BFGS: 263 19:42:16 -1362.470208 0.0000 BFGS: 264 19:42:16 -1362.470204 0.0000 BFGS: 265 19:42:17 -1362.470208 0.0000 BFGS: 266 19:42:17 -1362.470207 0.0000 BFGS: 267 19:42:17 -1362.470204 0.0000 BFGS: 268 19:42:18 -1362.470207 0.0000 BFGS: 269 19:42:18 -1362.470204 0.0000 BFGS: 270 19:42:18 -1362.470208 0.0000 BFGS: 271 19:42:19 -1362.470207 0.0000 BFGS: 272 19:42:19 -1362.470207 0.0000 BFGS: 273 19:42:19 -1362.470205 0.0000 BFGS: 274 19:42:19 -1362.470204 0.0000 BFGS: 275 19:42:19 -1362.470208 0.0000 BFGS: 276 19:42:20 -1362.470205 0.0000 BFGS: 277 19:42:20 -1362.470210 0.0000 BFGS: 278 19:42:20 -1362.470202 0.0000 BFGS: 279 19:42:20 -1362.470210 0.0000 BFGS: 280 19:42:21 -1362.470204 0.0000 BFGS: 281 19:42:21 -1362.470205 0.0000 BFGS: 282 19:42:21 -1362.470208 0.0000 BFGS: 283 19:42:21 -1362.470208 0.0000 BFGS: 284 19:42:21 -1362.470204 0.0000 BFGS: 285 19:42:21 -1362.470207 0.0000 BFGS: 286 19:42:22 -1362.470208 0.0000 BFGS: 287 19:42:22 -1362.470204 0.0000 BFGS: 288 19:42:22 -1362.470208 0.0000 BFGS: 289 19:42:22 -1362.470207 0.0000 BFGS: 290 19:42:22 -1362.470204 0.0000 BFGS: 291 19:42:23 -1362.470208 0.0000 BFGS: 292 19:42:23 -1362.470208 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Maximum force component: 4.0019577405514896e-07 eV/Angstrom Maximum stress component: 1.1713591778286245e-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 = [[2.49999980e-01 2.25854821e-01 7.50000022e-01] [7.50000020e-01 2.25854821e-01 2.49999978e-01] [7.49999980e-01 7.25854821e-01 7.50000022e-01] [2.50000020e-01 7.25854821e-01 2.49999978e-01] [3.00428147e-01 7.45720899e-02 8.50855086e-01] [6.99571853e-01 7.45720899e-02 1.49144914e-01] [8.00428147e-01 5.74572090e-01 8.50855086e-01] [1.99571853e-01 5.74572090e-01 1.49144914e-01] [6.99571920e-01 9.25427903e-01 3.50855402e-01] [3.00428080e-01 9.25427903e-01 6.49144598e-01] [1.99571920e-01 4.25427903e-01 3.50855402e-01] [8.00428080e-01 4.25427903e-01 6.49144598e-01] [5.74572096e-01 6.99571873e-01 6.00855213e-01] [4.25427904e-01 6.99571873e-01 3.99144787e-01] [7.45720955e-02 1.99571873e-01 6.00855213e-01] [9.25427904e-01 1.99571873e-01 3.99144787e-01] [4.25427911e-01 3.00428103e-01 1.00855270e-01] [5.74572089e-01 3.00428103e-01 8.99144730e-01] [9.25427911e-01 8.00428103e-01 1.00855270e-01] [7.45720888e-02 8.00428103e-01 8.99144730e-01] [4.25427913e-01 1.99571896e-01 8.99144725e-01] [5.74572087e-01 1.99571896e-01 1.00855275e-01] [9.25427913e-01 6.99571896e-01 8.99144725e-01] [7.45720873e-02 6.99571896e-01 1.00855275e-01] [5.74572093e-01 8.00428131e-01 3.99144783e-01] [4.25427907e-01 8.00428131e-01 6.00855217e-01] [7.45720932e-02 3.00428131e-01 3.99144783e-01] [9.25427907e-01 3.00428131e-01 6.00855217e-01] [1.99571914e-01 7.45720927e-02 6.49144596e-01] [8.00428086e-01 7.45720927e-02 3.50855404e-01] [6.99571914e-01 5.74572093e-01 6.49144596e-01] [3.00428086e-01 5.74572093e-01 3.50855404e-01] [8.00428148e-01 9.25427912e-01 1.49144907e-01] [1.99571852e-01 9.25427912e-01 8.50855093e-01] [3.00428148e-01 4.25427912e-01 1.49144907e-01] [6.99571852e-01 4.25427912e-01 8.50855093e-01] [2.74145193e-01 2.50000002e-01 9.99999990e-01] [7.25854807e-01 2.50000002e-01 9.92266291e-09] [7.74145193e-01 7.50000002e-01 9.99999990e-01] [2.25854807e-01 7.50000002e-01 9.92265226e-09] [7.25854827e-01 7.49999993e-01 4.99999990e-01] [2.74145173e-01 7.49999993e-01 5.00000010e-01] [2.25854827e-01 2.49999993e-01 4.99999990e-01] [7.74145173e-01 2.49999993e-01 5.00000010e-01] [7.49999973e-01 7.74145178e-01 2.49999959e-01] [2.50000027e-01 7.74145178e-01 7.50000041e-01] [2.49999973e-01 2.74145178e-01 2.49999959e-01] [7.50000027e-01 2.74145178e-01 7.50000041e-01] [0.00000000e+00 7.49999999e-01 9.09312199e-17] [5.00000000e-01 2.49999999e-01 8.67199720e-17] [1.16984635e-17 2.50000003e-01 5.00000000e-01] [5.00000000e-01 7.50000003e-01 5.00000000e-01] [7.50000003e-01 9.99999999e-01 2.50000110e-01] [2.49999997e-01 9.99999999e-01 7.49999890e-01] [2.50000003e-01 4.99999999e-01 2.50000110e-01] [7.49999997e-01 4.99999999e-01 7.49999890e-01] [3.12500194e-01 3.12500207e-01 1.24999972e-01] [6.87499806e-01 3.12500207e-01 8.75000028e-01] [8.12500194e-01 8.12500207e-01 1.24999972e-01] [1.87499806e-01 8.12500207e-01 8.75000028e-01] [6.87499810e-01 6.87499824e-01 6.25000026e-01] [3.12500190e-01 6.87499824e-01 3.74999974e-01] [1.87499810e-01 1.87499824e-01 6.25000026e-01] [8.12500190e-01 1.87499824e-01 3.74999974e-01] [6.87499808e-01 8.12500171e-01 3.74999965e-01] [3.12500192e-01 8.12500171e-01 6.25000035e-01] [1.87499808e-01 3.12500171e-01 3.74999965e-01] [8.12500192e-01 3.12500171e-01 6.25000035e-01] [3.12500198e-01 1.87499794e-01 8.75000015e-01] [6.87499802e-01 1.87499794e-01 1.24999985e-01] [8.12500198e-01 6.87499794e-01 8.75000015e-01] [1.87499802e-01 6.87499794e-01 1.24999985e-01]] cellpar = Cell([[14.088221832227031, -4.8380492858344916e-20, -0.012473656649199503], [-4.727580918298013e-20, 14.088227146433585, -1.6932882148018486e-17], [0.008820094296527343, -1.2163538273141152e-17, 9.961853005173179]]) forces = [[-4.03648461e-09 -3.33305105e-08 1.16350999e-08] [ 4.03648461e-09 -3.33305105e-08 -1.16350999e-08] [-4.03648461e-09 -3.33305105e-08 1.16350999e-08] [ 4.03648461e-09 -3.33305105e-08 -1.16350999e-08] [-6.76878816e-09 5.97479132e-08 9.63813397e-08] [ 6.76878816e-09 5.97479132e-08 -9.63813397e-08] [-6.76878816e-09 5.97479132e-08 9.63813397e-08] [ 6.76878816e-09 5.97479132e-08 -9.63813397e-08] [-3.20437379e-08 -2.66039196e-07 1.54847461e-07] [ 3.20437379e-08 -2.66039196e-07 -1.54847461e-07] [-3.20437379e-08 -2.66039196e-07 1.54847461e-07] [ 3.20437379e-08 -2.66039196e-07 -1.54847461e-07] [ 4.80192676e-08 -4.43464675e-08 -7.75391217e-09] [-4.80192676e-08 -4.43464675e-08 7.75391217e-09] [ 4.80192676e-08 -4.43464675e-08 -7.75391217e-09] [-4.80192676e-08 -4.43464675e-08 7.75391217e-09] [ 1.15295737e-08 1.13147836e-08 1.22575385e-08] [-1.15295737e-08 1.13147836e-08 -1.22575385e-08] [ 1.15295737e-08 1.13147836e-08 1.22575385e-08] [-1.15295737e-08 1.13147836e-08 -1.22575385e-08] [ 2.36219654e-08 -3.24906647e-08 -2.91465409e-08] [-2.36219654e-08 -3.24906647e-08 2.91465409e-08] [ 2.36219654e-08 -3.24906647e-08 -2.91465409e-08] [-2.36219654e-08 -3.24906647e-08 2.91465409e-08] [ 9.76098393e-08 4.90132135e-08 1.09202630e-08] [-9.76098393e-08 4.90132135e-08 -1.09202630e-08] [ 9.76098393e-08 4.90132135e-08 1.09202630e-08] [-9.76098393e-08 4.90132135e-08 -1.09202630e-08] [-2.29976321e-08 2.99345657e-08 -2.45481854e-08] [ 2.29976321e-08 2.99345657e-08 2.45481854e-08] [-2.29976321e-08 2.99345657e-08 -2.45481854e-08] [ 2.29976321e-08 2.99345657e-08 2.45481854e-08] [ 4.33636283e-08 7.08442983e-08 -5.34471106e-08] [-4.33636283e-08 7.08442983e-08 5.34471106e-08] [ 4.33636283e-08 7.08442983e-08 -5.34471106e-08] [-4.33636283e-08 7.08442983e-08 5.34471106e-08] [-5.52073750e-10 1.96804999e-08 1.05816646e-08] [ 5.52073750e-10 1.96804999e-08 -1.05816646e-08] [-5.52073750e-10 1.96804999e-08 1.05816646e-08] [ 5.52073750e-10 1.96804999e-08 -1.05816646e-08] [ 2.39180955e-08 2.68155858e-08 -1.06581740e-07] [-2.39180955e-08 2.68155858e-08 1.06581740e-07] [ 2.39180955e-08 2.68155858e-08 -1.06581740e-07] [-2.39180955e-08 2.68155858e-08 1.06581740e-07] [-3.26051086e-08 7.19165645e-08 1.40300758e-07] [ 3.26051086e-08 7.19165645e-08 -1.40300758e-07] [-3.26051086e-08 7.19165645e-08 1.40300758e-07] [ 3.26051086e-08 7.19165645e-08 -1.40300758e-07] [-6.81770960e-31 2.03168265e-10 -2.44191427e-28] [-6.81770960e-31 2.03168265e-10 -2.44191427e-28] [-6.71309258e-28 2.00050670e-07 -2.40444336e-25] [-6.71309258e-28 2.00050670e-07 -2.40444336e-25] [ 6.33545369e-08 2.67572651e-07 6.53435430e-08] [-6.33545369e-08 2.67572651e-07 -6.53435430e-08] [ 6.33545369e-08 2.67572651e-07 6.53435430e-08] [-6.33545369e-08 2.67572651e-07 -6.53435430e-08] [-1.92997043e-08 -3.02282654e-08 -6.43437541e-09] [ 1.92997043e-08 -3.02282654e-08 6.43437541e-09] [-1.92997043e-08 -3.02282654e-08 -6.43437541e-09] [ 1.92997043e-08 -3.02282654e-08 6.43437541e-09] [ 5.42812012e-08 -2.45171052e-07 8.48828652e-08] [-5.42812012e-08 -2.45171052e-07 -8.48828652e-08] [ 5.42812012e-08 -2.45171052e-07 8.48828652e-08] [-5.42812012e-08 -2.45171052e-07 -8.48828652e-08] [-4.00195774e-07 -7.00126372e-08 2.04162451e-07] [ 4.00195774e-07 -7.00126372e-08 -2.04162451e-07] [-4.00195774e-07 -7.00126372e-08 2.04162451e-07] [ 4.00195774e-07 -7.00126372e-08 -2.04162451e-07] [-3.31152030e-08 1.46518048e-08 -4.62775435e-08] [ 3.31152030e-08 1.46518048e-08 4.62775435e-08] [-3.31152030e-08 1.46518048e-08 -4.62775435e-08] [ 3.31152030e-08 1.46518048e-08 4.62775435e-08]] stress = [ 2.47453908e-10 1.17135918e-09 -3.11652928e-10 -6.07446850e-31 -1.81745130e-10 -3.09994099e-30] energy per atom = -18.923197335628927 =============================================== 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.