element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 17:30:32 -604.857316 6.136551 BFGS: 1 17:30:33 -619.888216 16.678961 BFGS: 2 17:30:33 -597.838513 68.373804 BFGS: 3 17:30:34 -603.875061 8.124257 BFGS: 4 17:30:35 -615.330842 48.361001 BFGS: 5 17:30:36 -621.387141 9.660745 BFGS: 6 17:30:37 -619.845776 19.169647 BFGS: 7 17:30:38 -618.580205 10.375639 BFGS: 8 17:30:39 -621.852583 17.857965 BFGS: 9 17:30:39 -622.273497 5.317941 BFGS: 10 17:30:40 -622.614256 4.115512 BFGS: 11 17:30:40 -622.735511 3.574872 BFGS: 12 17:30:41 -622.813517 7.205505 BFGS: 13 17:30:42 -622.862114 5.021384 BFGS: 14 17:30:43 -622.963156 3.123568 BFGS: 15 17:30:45 -623.077786 1.964683 BFGS: 16 17:30:46 -623.166207 1.715700 BFGS: 17 17:30:46 -623.272053 2.116704 BFGS: 18 17:30:47 -623.427406 3.595357 BFGS: 19 17:30:48 -623.646499 3.712842 BFGS: 20 17:30:48 -623.697701 4.152047 BFGS: 21 17:30:49 -623.859123 3.188388 BFGS: 22 17:30:49 -623.721029 11.144414 BFGS: 23 17:30:50 -623.974397 1.660682 BFGS: 24 17:30:50 -624.009218 1.008237 BFGS: 25 17:30:51 -624.072749 1.840591 BFGS: 26 17:30:51 -624.094446 1.609652 BFGS: 27 17:30:52 -624.157342 0.651168 BFGS: 28 17:30:52 -624.171039 0.354049 BFGS: 29 17:30:53 -624.182041 0.263009 BFGS: 30 17:30:53 -624.198536 0.338416 BFGS: 31 17:30:54 -624.218296 0.431210 BFGS: 32 17:30:54 -624.241741 0.428113 BFGS: 33 17:30:55 -624.263126 0.543144 BFGS: 34 17:30:56 -624.283239 0.604879 BFGS: 35 17:30:56 -624.298985 0.574713 BFGS: 36 17:30:57 -624.316179 0.435049 BFGS: 37 17:30:57 -624.326676 0.372610 BFGS: 38 17:30:58 -624.334187 0.286165 BFGS: 39 17:30:59 -624.341555 0.162898 BFGS: 40 17:30:59 -624.350015 0.163244 BFGS: 41 17:31:00 -624.353315 0.140820 BFGS: 42 17:31:01 -624.356004 0.164492 BFGS: 43 17:31:01 -624.358622 0.160219 BFGS: 44 17:31:02 -624.363074 0.146950 BFGS: 45 17:31:03 -624.368427 0.145280 BFGS: 46 17:31:03 -624.373720 0.181225 BFGS: 47 17:31:04 -624.377260 0.219628 BFGS: 48 17:31:05 -624.380713 0.172855 BFGS: 49 17:31:07 -624.372775 0.307897 BFGS: 50 17:31:08 -624.384859 0.083006 BFGS: 51 17:31:08 -624.386563 0.083461 BFGS: 52 17:31:09 -624.393067 0.101777 BFGS: 53 17:31:10 -624.394254 0.111303 BFGS: 54 17:31:11 -624.394825 0.076878 BFGS: 55 17:31:11 -624.395230 0.033965 BFGS: 56 17:31:12 -624.396010 0.063019 BFGS: 57 17:31:12 -624.396928 0.162635 BFGS: 58 17:31:13 -624.398139 0.253905 BFGS: 59 17:31:14 -624.399603 0.290127 BFGS: 60 17:31:15 -624.401685 0.258262 BFGS: 61 17:31:16 -624.404716 0.197721 BFGS: 62 17:31:18 -624.408589 0.131642 BFGS: 63 17:31:19 -624.412201 0.053247 BFGS: 64 17:31:19 -624.414626 0.063015 BFGS: 65 17:31:20 -624.416076 0.050128 BFGS: 66 17:31:20 -624.417068 0.046703 BFGS: 67 17:31:21 -624.417614 0.026044 BFGS: 68 17:31:22 -624.417777 0.017190 BFGS: 69 17:31:23 -624.416299 0.016182 BFGS: 70 17:31:23 -624.417807 0.030380 BFGS: 71 17:31:24 -624.417894 0.012085 BFGS: 72 17:31:24 -624.417956 0.008075 BFGS: 73 17:31:25 -624.417958 0.007981 BFGS: 74 17:31:25 -624.417969 0.008256 BFGS: 75 17:31:26 -624.416531 0.015359 BFGS: 76 17:31:26 -624.418009 0.009590 BFGS: 77 17:31:27 -624.418107 0.012170 BFGS: 78 17:31:27 -624.418290 0.019964 BFGS: 79 17:31:28 -624.418362 0.023750 BFGS: 80 17:31:28 -624.418480 0.029667 BFGS: 81 17:31:29 -624.418496 0.025712 BFGS: 82 17:31:29 -624.418429 0.012860 BFGS: 83 17:31:30 -624.418367 0.011571 BFGS: 84 17:31:30 -624.418333 0.014464 BFGS: 85 17:31:30 -624.418344 0.032032 BFGS: 86 17:31:31 -624.418452 0.047861 BFGS: 87 17:31:31 -624.418659 0.047415 BFGS: 88 17:31:31 -624.418838 0.030492 BFGS: 89 17:31:32 -624.418908 0.016443 BFGS: 90 17:31:32 -624.418922 0.009271 BFGS: 91 17:31:33 -624.418923 0.004811 BFGS: 92 17:31:34 -624.418917 0.001097 BFGS: 93 17:31:34 -624.418914 0.000579 BFGS: 94 17:31:35 -624.418914 0.000156 BFGS: 95 17:31:35 -624.418915 0.000055 BFGS: 96 17:31:36 -624.418915 0.000024 BFGS: 97 17:31:37 -624.418915 0.000040 BFGS: 98 17:31:38 -624.418915 0.000057 BFGS: 99 17:31:38 -624.418915 0.000041 BFGS: 100 17:31:39 -624.418914 0.000012 BFGS: 101 17:31:39 -624.418914 0.000001 BFGS: 102 17:31:40 -624.418914 0.000001 BFGS: 103 17:31:40 -624.418914 0.000000 BFGS: 104 17:31:41 -624.418914 0.000000 BFGS: 105 17:31:41 -624.418914 0.000000 BFGS: 106 17:31:42 -624.418914 0.000000 BFGS: 107 17:31:43 -624.418914 0.000000 BFGS: 108 17:31:43 -624.418914 0.000000 BFGS: 109 17:31:44 -624.418914 0.000000 BFGS: 110 17:31:45 -624.418914 0.000000 BFGS: 111 17:31:46 -624.418914 0.000001 BFGS: 112 17:31:46 -624.418914 0.000000 BFGS: 113 17:31:46 -624.418914 0.000000 BFGS: 114 17:31:47 -624.418914 0.000000 BFGS: 115 17:31:47 -624.418914 0.000000 BFGS: 116 17:31:47 -624.418914 0.000000 BFGS: 117 17:31:48 -624.418914 0.000000 BFGS: 118 17:31:48 -624.418914 0.000000 BFGS: 119 17:31:49 -624.418914 0.000000 BFGS: 120 17:31:49 -624.418914 0.000000 BFGS: 121 17:31:50 -624.418914 0.000000 BFGS: 122 17:31:50 -624.418914 0.000000 BFGS: 123 17:31:51 -624.418914 0.000000 BFGS: 124 17:31:52 -624.418914 0.000000 BFGS: 125 17:31:53 -624.418914 0.000000 BFGS: 126 17:31:53 -624.418914 0.000000 BFGS: 127 17:31:53 -624.418914 0.000000 BFGS: 128 17:31:54 -624.418914 0.000000 BFGS: 129 17:31:54 -624.418914 0.000000 BFGS: 130 17:31:55 -624.418914 0.000000 BFGS: 131 17:31:55 -624.418914 0.000000 BFGS: 132 17:31:56 -624.418914 0.000000 BFGS: 133 17:31:56 -624.418914 0.000000 BFGS: 134 17:31:57 -624.418914 0.000000 BFGS: 135 17:31:57 -624.418914 0.000000 BFGS: 136 17:31:58 -624.418914 0.000001 BFGS: 137 17:31:59 -624.418914 0.000000 BFGS: 138 17:31:59 -624.418914 0.000000 BFGS: 139 17:32:00 -624.418914 0.000000 BFGS: 140 17:32:01 -624.418914 0.000000 BFGS: 141 17:32:01 -624.418914 0.000000 BFGS: 142 17:32:02 -624.418914 0.000000 BFGS: 143 17:32:02 -624.418914 0.000000 BFGS: 144 17:32:03 -624.418914 0.000001 BFGS: 145 17:32:03 -624.418914 0.000000 BFGS: 146 17:32:04 -624.418914 0.000000 BFGS: 147 17:32:05 -624.418914 0.000000 BFGS: 148 17:32:05 -624.418914 0.000000 BFGS: 149 17:32:06 -624.418914 0.000000 BFGS: 150 17:32:07 -624.418914 0.000000 BFGS: 151 17:32:08 -624.418914 0.000000 BFGS: 152 17:32:09 -624.418914 0.000000 BFGS: 153 17:32:09 -624.418914 0.000000 BFGS: 154 17:32:10 -624.418914 0.000000 BFGS: 155 17:32:10 -624.418914 0.000000 BFGS: 156 17:32:10 -624.418914 0.000000 BFGS: 157 17:32:11 -624.418914 0.000001 BFGS: 158 17:32:12 -624.418914 0.000000 BFGS: 159 17:32:12 -624.418914 0.000000 BFGS: 160 17:32:13 -624.418914 0.000000 BFGS: 161 17:32:14 -624.418914 0.000000 BFGS: 162 17:32:14 -624.418914 0.000000 BFGS: 163 17:32:15 -624.418914 0.000000 BFGS: 164 17:32:16 -624.418914 0.000000 BFGS: 165 17:32:17 -624.418914 0.000001 BFGS: 166 17:32:17 -624.418914 0.000000 BFGS: 167 17:32:17 -624.418914 0.000000 BFGS: 168 17:32:17 -624.418914 0.000000 BFGS: 169 17:32:17 -624.418914 0.000000 BFGS: 170 17:32:17 -624.418914 0.000000 BFGS: 171 17:32:17 -624.418914 0.000000 BFGS: 172 17:32:17 -624.418914 0.000000 BFGS: 173 17:32:18 -624.418914 0.000000 BFGS: 174 17:32:18 -624.418914 0.000000 BFGS: 175 17:32:18 -624.418914 0.000000 BFGS: 176 17:32:18 -624.418914 0.000000 BFGS: 177 17:32:18 -624.418914 0.000000 BFGS: 178 17:32:18 -624.418914 0.000000 BFGS: 179 17:32:19 -624.418914 0.000000 BFGS: 180 17:32:19 -624.418914 0.000001 BFGS: 181 17:32:19 -624.418914 0.000001 BFGS: 182 17:32:20 -624.418914 0.000000 BFGS: 183 17:32:21 -624.418914 0.000000 BFGS: 184 17:32:21 -624.418914 0.000000 BFGS: 185 17:32:21 -624.418914 0.000000 BFGS: 186 17:32:21 -624.418914 0.000001 BFGS: 187 17:32:21 -624.418914 0.000000 BFGS: 188 17:32:21 -624.418914 0.000000 BFGS: 189 17:32:21 -624.418914 0.000000 BFGS: 190 17:32:21 -624.418914 0.000000 BFGS: 191 17:32:22 -624.418914 0.000000 BFGS: 192 17:32:22 -624.418914 0.000000 BFGS: 193 17:32:22 -624.418914 0.000000 BFGS: 194 17:32:22 -624.418914 0.000000 BFGS: 195 17:32:22 -624.418914 0.000000 BFGS: 196 17:32:22 -624.418914 0.000000 BFGS: 197 17:32:23 -624.418914 0.000000 BFGS: 198 17:32:23 -624.418914 0.000000 BFGS: 199 17:32:24 -624.418914 0.000000 BFGS: 200 17:32:24 -624.418914 0.000000 BFGS: 201 17:32:24 -624.418914 0.000000 BFGS: 202 17:32:25 -624.418914 0.000000 BFGS: 203 17:32:25 -624.418914 0.000000 BFGS: 204 17:32:26 -624.418914 0.000000 BFGS: 205 17:32:26 -624.418914 0.000001 BFGS: 206 17:32:27 -624.418914 0.000000 BFGS: 207 17:32:27 -624.418914 0.000000 BFGS: 208 17:32:28 -624.418914 0.000000 BFGS: 209 17:32:28 -624.418914 0.000000 BFGS: 210 17:32:28 -624.418914 0.000000 BFGS: 211 17:32:29 -624.418914 0.000000 BFGS: 212 17:32:29 -624.418914 0.000000 BFGS: 213 17:32:29 -624.418914 0.000000 BFGS: 214 17:32:29 -624.418914 0.000000 BFGS: 215 17:32:29 -624.418914 0.000000 BFGS: 216 17:32:30 -624.418914 0.000000 BFGS: 217 17:32:30 -624.418914 0.000000 BFGS: 218 17:32:30 -624.418914 0.000000 BFGS: 219 17:32:30 -624.418914 0.000001 BFGS: 220 17:32:31 -624.418914 0.000000 BFGS: 221 17:32:31 -624.418914 0.000000 BFGS: 222 17:32:32 -624.418914 0.000001 BFGS: 223 17:32:33 -624.418914 0.000001 BFGS: 224 17:32:34 -624.418914 0.000000 BFGS: 225 17:32:34 -624.418914 0.000000 BFGS: 226 17:32:34 -624.418914 0.000000 BFGS: 227 17:32:35 -624.418914 0.000000 BFGS: 228 17:32:35 -624.418914 0.000000 BFGS: 229 17:32:36 -624.418914 0.000000 BFGS: 230 17:32:36 -624.418914 0.000000 BFGS: 231 17:32:37 -624.418914 0.000000 BFGS: 232 17:32:38 -624.418914 0.000000 BFGS: 233 17:32:38 -624.418914 0.000000 BFGS: 234 17:32:39 -624.418914 0.000000 BFGS: 235 17:32:39 -624.418914 0.000000 BFGS: 236 17:32:40 -624.418914 0.000000 BFGS: 237 17:32:40 -624.418914 0.000000 BFGS: 238 17:32:41 -624.418914 0.000000 BFGS: 239 17:32:41 -624.418914 0.000000 BFGS: 240 17:32:42 -624.418914 0.000000 BFGS: 241 17:32:43 -624.418914 0.000000 BFGS: 242 17:32:43 -624.418914 0.000001 BFGS: 243 17:32:44 -624.418914 0.000000 BFGS: 244 17:32:45 -624.418914 0.000000 BFGS: 245 17:32:45 -624.418914 0.000000 BFGS: 246 17:32:46 -624.418914 0.000001 BFGS: 247 17:32:47 -624.418914 0.000001 BFGS: 248 17:32:47 -624.418914 0.000000 BFGS: 249 17:32:48 -624.418914 0.000001 BFGS: 250 17:32:48 -624.418914 0.000000 BFGS: 251 17:32:49 -624.418914 0.000000 BFGS: 252 17:32:50 -624.418914 0.000001 BFGS: 253 17:32:51 -624.418914 0.000000 BFGS: 254 17:32:51 -624.418914 0.000000 BFGS: 255 17:32:52 -624.418914 0.000000 BFGS: 256 17:32:52 -624.418914 0.000000 BFGS: 257 17:32:53 -624.418914 0.000000 BFGS: 258 17:32:53 -624.418914 0.000000 BFGS: 259 17:32:54 -624.418914 0.000000 BFGS: 260 17:32:55 -624.418914 0.000000 BFGS: 261 17:32:55 -624.418914 0.000000 BFGS: 262 17:32:56 -624.418914 0.000000 BFGS: 263 17:32:56 -624.418914 0.000001 BFGS: 264 17:32:57 -624.418914 0.000000 BFGS: 265 17:32:57 -624.418914 0.000000 BFGS: 266 17:32:58 -624.418914 0.000000 BFGS: 267 17:32:58 -624.418914 0.000000 BFGS: 268 17:32:59 -624.418914 0.000000 BFGS: 269 17:32:59 -624.418914 0.000000 BFGS: 270 17:32:59 -624.418914 0.000000 BFGS: 271 17:33:00 -624.418914 0.000000 BFGS: 272 17:33:01 -624.418914 0.000001 BFGS: 273 17:33:01 -624.418914 0.000000 BFGS: 274 17:33:02 -624.418914 0.000000 BFGS: 275 17:33:02 -624.418914 0.000001 BFGS: 276 17:33:03 -624.418914 0.000000 BFGS: 277 17:33:04 -624.418914 0.000000 BFGS: 278 17:33:05 -624.418914 0.000001 BFGS: 279 17:33:06 -624.418914 0.000000 BFGS: 280 17:33:07 -624.418914 0.000000 BFGS: 281 17:33:07 -624.418914 0.000000 BFGS: 282 17:33:08 -624.418914 0.000000 BFGS: 283 17:33:09 -624.418914 0.000000 BFGS: 284 17:33:09 -624.418914 0.000001 BFGS: 285 17:33:10 -624.418914 0.000000 BFGS: 286 17:33:10 -624.418914 0.000001 BFGS: 287 17:33:11 -624.418914 0.000000 BFGS: 288 17:33:11 -624.418914 0.000000 BFGS: 289 17:33:11 -624.418914 0.000000 BFGS: 290 17:33:12 -624.418914 0.000000 BFGS: 291 17:33:13 -624.418914 0.000000 BFGS: 292 17:33:13 -624.418914 0.000000 BFGS: 293 17:33:14 -624.418914 0.000000 BFGS: 294 17:33:14 -624.418914 0.000000 BFGS: 295 17:33:15 -624.418914 0.000000 BFGS: 296 17:33:15 -624.418914 0.000000 BFGS: 297 17:33:16 -624.418914 0.000000 Minimization converged after 297 steps. Maximum force component: 6.6649633187406415e-09 eV/Angstrom Maximum stress component: 3.114055798997304e-11 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', '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 = [[7.42395258e-33 5.00000000e-01 1.59778857e-01] [5.00000000e-01 1.00000000e+00 1.59778857e-01] [5.00000000e-01 1.00000000e+00 8.40221143e-01] [0.00000000e+00 5.00000000e-01 8.40221143e-01] [9.02703946e-01 4.02703946e-01 0.00000000e+00] [9.72960544e-02 5.97296054e-01 1.17072113e-34] [5.97296054e-01 9.02703946e-01 1.17072113e-34] [4.02703946e-01 9.72960544e-02 8.78040847e-34] [3.23411323e-01 4.05844248e-02 5.00000000e-01] [6.76588677e-01 9.59415575e-01 5.00000000e-01] [9.59415575e-01 3.23411323e-01 5.00000000e-01] [4.05844248e-02 6.76588677e-01 5.00000000e-01] [1.76588677e-01 5.40584425e-01 5.00000000e-01] [8.23411323e-01 4.59415575e-01 5.00000000e-01] [5.40584425e-01 8.23411323e-01 5.00000000e-01] [4.59415575e-01 1.76588677e-01 5.00000000e-01] [5.01109354e-02 1.09419742e-01 5.00000000e-01] [9.49889065e-01 8.90580258e-01 5.00000000e-01] [8.90580258e-01 5.01109354e-02 5.00000000e-01] [1.09419742e-01 9.49889065e-01 5.00000000e-01] [4.49889065e-01 6.09419742e-01 5.00000000e-01] [5.50110935e-01 3.90580258e-01 5.00000000e-01] [6.09419742e-01 5.50110935e-01 5.00000000e-01] [3.90580258e-01 4.49889065e-01 5.00000000e-01] [8.23599304e-01 3.23599304e-01 3.47873416e-01] [1.76400696e-01 6.76400696e-01 3.47873416e-01] [6.76400696e-01 8.23599304e-01 3.47873416e-01] [3.23599304e-01 1.76400696e-01 3.47873416e-01] [6.76400696e-01 8.23599304e-01 6.52126584e-01] [3.23599304e-01 1.76400696e-01 6.52126584e-01] [8.23599304e-01 3.23599304e-01 6.52126584e-01] [1.76400696e-01 6.76400696e-01 6.52126584e-01] [3.43179142e-01 3.47078036e-02 2.29787509e-01] [6.56820858e-01 9.65292196e-01 2.29787509e-01] [9.65292196e-01 3.43179142e-01 2.29787509e-01] [3.47078036e-02 6.56820858e-01 2.29787509e-01] [1.56820858e-01 5.34707804e-01 7.70212491e-01] [8.43179142e-01 4.65292196e-01 7.70212491e-01] [5.34707804e-01 8.43179142e-01 7.70212491e-01] [4.65292196e-01 1.56820858e-01 7.70212491e-01] [6.56820858e-01 9.65292196e-01 7.70212491e-01] [3.43179142e-01 3.47078036e-02 7.70212491e-01] [3.47078036e-02 6.56820858e-01 7.70212491e-01] [9.65292196e-01 3.43179142e-01 7.70212491e-01] [8.43179142e-01 4.65292196e-01 2.29787509e-01] [1.56820858e-01 5.34707804e-01 2.29787509e-01] [4.65292196e-01 1.56820858e-01 2.29787509e-01] [5.34707804e-01 8.43179142e-01 2.29787509e-01] [1.89471911e-01 6.92552306e-02 3.64028349e-01] [8.10528089e-01 9.30744769e-01 3.64028349e-01] [9.30744769e-01 1.89471911e-01 3.64028349e-01] [6.92552306e-02 8.10528089e-01 3.64028349e-01] [3.10528089e-01 5.69255231e-01 6.35971651e-01] [6.89471911e-01 4.30744769e-01 6.35971651e-01] [5.69255231e-01 6.89471911e-01 6.35971651e-01] [4.30744769e-01 3.10528089e-01 6.35971651e-01] [8.10528089e-01 9.30744769e-01 6.35971651e-01] [1.89471911e-01 6.92552306e-02 6.35971651e-01] [6.92552306e-02 8.10528089e-01 6.35971651e-01] [9.30744769e-01 1.89471911e-01 6.35971651e-01] [6.89471911e-01 4.30744769e-01 3.64028349e-01] [3.10528089e-01 5.69255231e-01 3.64028349e-01] [4.30744769e-01 3.10528089e-01 3.64028349e-01] [5.69255231e-01 6.89471911e-01 3.64028349e-01] [1.33717035e-01 4.97512633e-02 5.00000000e-01] [8.66282965e-01 9.50248737e-01 5.00000000e-01] [9.50248737e-01 1.33717035e-01 5.00000000e-01] [4.97512633e-02 8.66282965e-01 5.00000000e-01] [3.66282965e-01 5.49751263e-01 5.00000000e-01] [6.33717035e-01 4.50248737e-01 5.00000000e-01] [5.49751263e-01 6.33717035e-01 5.00000000e-01] [4.50248737e-01 3.66282965e-01 5.00000000e-01] [9.27440347e-01 4.27440347e-01 1.53653770e-01] [7.25596533e-02 5.72559653e-01 1.53653770e-01] [5.72559653e-01 9.27440347e-01 1.53653770e-01] [4.27440347e-01 7.25596533e-02 1.53653770e-01] [5.72559653e-01 9.27440347e-01 8.46346230e-01] [4.27440347e-01 7.25596533e-02 8.46346230e-01] [9.27440347e-01 4.27440347e-01 8.46346230e-01] [7.25596533e-02 5.72559653e-01 8.46346230e-01] [2.92137003e-01 7.74188155e-02 3.54070804e-01] [7.07862997e-01 9.22581185e-01 3.54070804e-01] [9.22581185e-01 2.92137003e-01 3.54070804e-01] [7.74188155e-02 7.07862997e-01 3.54070804e-01] [2.07862997e-01 5.77418815e-01 6.45929196e-01] [7.92137003e-01 4.22581185e-01 6.45929196e-01] [5.77418815e-01 7.92137003e-01 6.45929196e-01] [4.22581185e-01 2.07862997e-01 6.45929196e-01] [7.07862997e-01 9.22581185e-01 6.45929196e-01] [2.92137003e-01 7.74188155e-02 6.45929196e-01] [7.74188155e-02 7.07862997e-01 6.45929196e-01] [9.22581185e-01 2.92137003e-01 6.45929196e-01] [7.92137003e-01 4.22581185e-01 3.54070804e-01] [2.07862997e-01 5.77418815e-01 3.54070804e-01] [4.22581185e-01 2.07862997e-01 3.54070804e-01] [5.77418815e-01 7.92137003e-01 3.54070804e-01]] cellpar = Cell([[15.615772552591674, 1.4339138772766321e-34, 4.151294360888496e-31], [7.925035704001966e-35, 15.615772552591672, 2.9095737991592143e-18], [-1.0142375187825938e-32, 1.8343753584409394e-18, 9.87048014662612]]) forces = [[-1.59668092e-42 2.88779707e-28 1.55387737e-09] [-1.59668092e-42 2.88779707e-28 1.55387737e-09] [ 1.59668092e-42 -2.88779707e-28 -1.55387737e-09] [ 1.59668092e-42 -2.88779707e-28 -1.55387737e-09] [ 1.61976586e-11 1.61976586e-11 3.01799241e-30] [-1.61976586e-11 -1.61976586e-11 -3.01799241e-30] [-1.61976586e-11 1.61976586e-11 3.01799241e-30] [ 1.61976586e-11 -1.61976586e-11 -3.01799241e-30] [ 1.43432482e-09 -1.93208832e-10 -3.59992023e-29] [-1.43432482e-09 1.93208832e-10 3.59992023e-29] [ 1.93208832e-10 1.43432482e-09 2.67247356e-28] [-1.93208832e-10 -1.43432482e-09 -2.67247356e-28] [-1.43432482e-09 -1.93208832e-10 -3.59992023e-29] [ 1.43432482e-09 1.93208832e-10 3.59992023e-29] [-1.93208832e-10 1.43432482e-09 2.67247356e-28] [ 1.93208832e-10 -1.43432482e-09 -2.67247356e-28] [ 4.89569202e-10 2.18369379e-10 4.06871848e-29] [-4.89569202e-10 -2.18369379e-10 -4.06871848e-29] [-2.18369379e-10 4.89569202e-10 9.12178836e-29] [ 2.18369379e-10 -4.89569202e-10 -9.12178836e-29] [-4.89569202e-10 2.18369379e-10 4.06871848e-29] [ 4.89569202e-10 -2.18369379e-10 -4.06871848e-29] [ 2.18369379e-10 4.89569202e-10 9.12178836e-29] [-2.18369379e-10 -4.89569202e-10 -9.12178836e-29] [ 2.97808016e-10 2.97808016e-10 1.00976651e-09] [-2.97808016e-10 -2.97808016e-10 1.00976651e-09] [-2.97808016e-10 2.97808016e-10 1.00976651e-09] [ 2.97808016e-10 -2.97808016e-10 1.00976651e-09] [-2.97808016e-10 2.97808016e-10 -1.00976651e-09] [ 2.97808016e-10 -2.97808016e-10 -1.00976651e-09] [ 2.97808016e-10 2.97808016e-10 -1.00976651e-09] [-2.97808016e-10 -2.97808016e-10 -1.00976651e-09] [-7.89109978e-11 -8.78431493e-10 1.21856911e-09] [ 7.89109978e-11 8.78431493e-10 1.21856911e-09] [ 8.78431493e-10 -7.89109978e-11 1.21856911e-09] [-8.78431493e-10 7.89109978e-11 1.21856911e-09] [ 7.89109978e-11 -8.78431493e-10 -1.21856911e-09] [-7.89109978e-11 8.78431493e-10 -1.21856911e-09] [-8.78431493e-10 -7.89109978e-11 -1.21856911e-09] [ 8.78431493e-10 7.89109978e-11 -1.21856911e-09] [ 7.89109978e-11 8.78431493e-10 -1.21856911e-09] [-7.89109978e-11 -8.78431493e-10 -1.21856911e-09] [-8.78431493e-10 7.89109978e-11 -1.21856911e-09] [ 8.78431493e-10 -7.89109978e-11 -1.21856911e-09] [-7.89109978e-11 8.78431493e-10 1.21856911e-09] [ 7.89109978e-11 -8.78431493e-10 1.21856911e-09] [ 8.78431493e-10 7.89109978e-11 1.21856911e-09] [-8.78431493e-10 -7.89109978e-11 1.21856911e-09] [ 1.27193366e-09 4.42577291e-12 7.85850933e-10] [-1.27193366e-09 -4.42577291e-12 7.85850933e-10] [-4.42577291e-12 1.27193366e-09 7.85850933e-10] [ 4.42577291e-12 -1.27193366e-09 7.85850933e-10] [-1.27193366e-09 4.42577291e-12 -7.85850933e-10] [ 1.27193366e-09 -4.42577291e-12 -7.85850933e-10] [ 4.42577291e-12 1.27193366e-09 -7.85850933e-10] [-4.42577291e-12 -1.27193366e-09 -7.85850933e-10] [-1.27193366e-09 -4.42577291e-12 -7.85850933e-10] [ 1.27193366e-09 4.42577291e-12 -7.85850933e-10] [ 4.42577291e-12 -1.27193366e-09 -7.85850933e-10] [-4.42577291e-12 1.27193366e-09 -7.85850933e-10] [ 1.27193366e-09 -4.42577291e-12 7.85850933e-10] [-1.27193366e-09 4.42577291e-12 7.85850933e-10] [-4.42577291e-12 -1.27193366e-09 7.85850933e-10] [ 4.42577291e-12 1.27193366e-09 7.85850933e-10] [-3.28346356e-09 -1.65928425e-10 -3.09162417e-29] [ 3.28346356e-09 1.65928425e-10 3.09162417e-29] [ 1.65928425e-10 -3.28346356e-09 -6.11783984e-28] [-1.65928425e-10 3.28346356e-09 6.11783984e-28] [ 3.28346356e-09 -1.65928425e-10 -3.09162417e-29] [-3.28346356e-09 1.65928425e-10 3.09162417e-29] [-1.65928425e-10 -3.28346356e-09 -6.11783984e-28] [ 1.65928425e-10 3.28346356e-09 6.11783984e-28] [-3.50655956e-09 -3.50655956e-09 -6.23195729e-11] [ 3.50655956e-09 3.50655956e-09 -6.23195729e-11] [ 3.50655956e-09 -3.50655956e-09 -6.23195729e-11] [-3.50655956e-09 3.50655956e-09 -6.23195729e-11] [ 3.50655956e-09 -3.50655956e-09 6.23195729e-11] [-3.50655956e-09 3.50655956e-09 6.23195729e-11] [-3.50655956e-09 -3.50655956e-09 6.23195729e-11] [ 3.50655956e-09 3.50655956e-09 6.23195729e-11] [ 9.27163538e-10 1.61505200e-09 -6.66496332e-09] [-9.27163538e-10 -1.61505200e-09 -6.66496332e-09] [-1.61505200e-09 9.27163538e-10 -6.66496332e-09] [ 1.61505200e-09 -9.27163538e-10 -6.66496332e-09] [-9.27163538e-10 1.61505200e-09 6.66496332e-09] [ 9.27163538e-10 -1.61505200e-09 6.66496332e-09] [ 1.61505200e-09 9.27163538e-10 6.66496332e-09] [-1.61505200e-09 -9.27163538e-10 6.66496332e-09] [-9.27163538e-10 -1.61505200e-09 6.66496332e-09] [ 9.27163538e-10 1.61505200e-09 6.66496332e-09] [ 1.61505200e-09 -9.27163538e-10 6.66496332e-09] [-1.61505200e-09 9.27163538e-10 6.66496332e-09] [ 9.27163538e-10 -1.61505200e-09 -6.66496332e-09] [-9.27163538e-10 1.61505200e-09 -6.66496332e-09] [-1.61505200e-09 -9.27163538e-10 -6.66496332e-09] [ 1.61505200e-09 9.27163538e-10 -6.66496332e-09]] stress = [-5.54393618e-12 -5.54393618e-12 -3.11405580e-11 -9.75597483e-27 1.66334386e-32 5.34845840e-48] energy per atom = -6.408357069565962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0