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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 -571.660898 27.728001 BFGS: 1 17:30:33 -624.729465 60.370784 BFGS: 2 17:30:33 -613.680675 102.151306 BFGS: 3 17:30:34 -622.383569 35.145852 BFGS: 4 17:30:35 -609.744230 80.881257 BFGS: 5 17:30:36 -622.868925 4.710197 BFGS: 6 17:30:37 -626.622416 4.080440 BFGS: 7 17:30:38 -622.643396 102.701881 BFGS: 8 17:30:39 -627.695948 4.212705 BFGS: 9 17:30:39 -628.134348 3.747747 BFGS: 10 17:30:40 -628.878949 2.903245 BFGS: 11 17:30:42 -627.133125 47.682822 BFGS: 12 17:30:43 -628.893129 3.605705 BFGS: 13 17:30:44 -628.942974 3.057159 BFGS: 14 17:30:46 -629.047832 9.365112 BFGS: 15 17:30:47 -629.114798 2.211202 BFGS: 16 17:30:49 -629.175866 1.548525 BFGS: 17 17:30:50 -629.084722 12.151508 BFGS: 18 17:30:52 -629.209785 1.215227 BFGS: 19 17:30:54 -629.226454 0.817657 BFGS: 20 17:30:55 -629.243537 2.479909 BFGS: 21 17:30:56 -629.255142 1.364731 BFGS: 22 17:30:57 -629.291281 0.864682 BFGS: 23 17:30:57 -629.325329 1.631713 BFGS: 24 17:30:58 -629.353084 1.907027 BFGS: 25 17:30:59 -629.377932 1.807497 BFGS: 26 17:31:00 -629.400504 1.657121 BFGS: 27 17:31:01 -629.420753 1.573872 BFGS: 28 17:31:02 -629.438775 1.395987 BFGS: 29 17:31:02 -629.454971 1.092381 BFGS: 30 17:31:03 -629.470015 1.435391 BFGS: 31 17:31:04 -629.485156 1.908858 BFGS: 32 17:31:06 -629.502224 2.122307 BFGS: 33 17:31:07 -629.522299 1.889209 BFGS: 34 17:31:08 -629.541964 1.217123 BFGS: 35 17:31:09 -629.551839 1.105788 BFGS: 36 17:31:10 -629.564850 1.327090 BFGS: 37 17:31:11 -629.576261 1.232400 BFGS: 38 17:31:12 -629.583914 0.954194 BFGS: 39 17:31:13 -629.588925 0.964171 BFGS: 40 17:31:14 -629.593112 1.184047 BFGS: 41 17:31:15 -629.596921 1.239026 BFGS: 42 17:31:16 -629.601206 1.083211 BFGS: 43 17:31:18 -629.606461 0.981596 BFGS: 44 17:31:18 -629.613395 1.338147 BFGS: 45 17:31:19 -629.620891 1.622373 BFGS: 46 17:31:19 -629.626778 1.674258 BFGS: 47 17:31:19 -629.630839 1.465648 BFGS: 48 17:31:19 -629.633059 1.049721 BFGS: 49 17:31:20 -629.634168 0.929683 BFGS: 50 17:31:20 -629.635578 1.106155 BFGS: 51 17:31:20 -629.637823 1.037565 BFGS: 52 17:31:20 -629.640662 0.870033 BFGS: 53 17:31:21 -629.644067 0.787173 BFGS: 54 17:31:22 -629.649017 0.782715 BFGS: 55 17:31:22 -629.655743 0.928613 BFGS: 56 17:31:23 -629.663714 0.975215 BFGS: 57 17:31:23 -629.670895 0.887239 BFGS: 58 17:31:24 -629.675598 0.906759 BFGS: 59 17:31:25 -629.678758 0.961626 BFGS: 60 17:31:25 -629.682130 0.878618 BFGS: 61 17:31:26 -629.686241 0.879448 BFGS: 62 17:31:26 -629.690445 1.003374 BFGS: 63 17:31:27 -629.693697 1.025596 BFGS: 64 17:31:27 -629.695553 0.951344 BFGS: 65 17:31:28 -629.696313 0.807012 BFGS: 66 17:31:29 -629.696253 0.839167 BFGS: 67 17:31:30 -629.696131 0.878344 BFGS: 68 17:31:30 -629.696246 0.852644 BFGS: 69 17:31:31 -629.641723 1.432741 BFGS: 70 17:31:31 -629.697987 0.889847 BFGS: 71 17:31:31 -629.699177 0.853944 BFGS: 72 17:31:31 -629.709289 1.351204 BFGS: 73 17:31:31 -629.715456 1.574949 BFGS: 74 17:31:31 -629.727811 1.815495 BFGS: 75 17:31:31 -629.738771 1.846271 BFGS: 76 17:31:32 -629.749180 1.704025 BFGS: 77 17:31:32 -629.758795 1.349421 BFGS: 78 17:31:32 -629.764627 0.901034 BFGS: 79 17:31:32 -629.767067 0.945068 BFGS: 80 17:31:32 -629.770786 0.863159 BFGS: 81 17:31:32 -629.772930 0.757839 BFGS: 82 17:31:33 -629.774143 0.690134 BFGS: 83 17:31:33 -629.774215 0.674738 BFGS: 84 17:31:33 -629.773866 0.685123 BFGS: 85 17:31:33 -629.773452 0.712542 BFGS: 86 17:31:33 -629.773125 0.747019 BFGS: 87 17:31:33 -629.772979 0.778203 BFGS: 88 17:31:34 -629.773063 0.804553 BFGS: 89 17:31:34 -629.773518 0.818591 BFGS: 90 17:31:34 -629.774550 0.809587 BFGS: 91 17:31:34 -629.776423 0.768243 BFGS: 92 17:31:34 -629.779249 0.702873 BFGS: 93 17:31:34 -629.782068 0.726465 BFGS: 94 17:31:34 -629.785031 0.798373 BFGS: 95 17:31:35 -629.788119 0.849128 BFGS: 96 17:31:35 -629.791280 0.881554 BFGS: 97 17:31:35 -629.794453 0.898065 BFGS: 98 17:31:35 -629.797572 0.900575 BFGS: 99 17:31:35 -629.800844 0.890585 BFGS: 100 17:31:35 -629.803903 0.892046 BFGS: 101 17:31:36 -629.806804 0.870013 BFGS: 102 17:31:36 -629.809448 0.841668 BFGS: 103 17:31:36 -629.811818 0.798602 BFGS: 104 17:31:36 -629.813850 0.746570 BFGS: 105 17:31:36 -629.815527 0.678107 BFGS: 106 17:31:37 -629.816844 0.593527 BFGS: 107 17:31:37 -629.817134 0.609351 BFGS: 108 17:31:37 -629.817844 0.640747 BFGS: 109 17:31:37 -629.818141 0.655835 BFGS: 110 17:31:37 -629.818563 0.646887 BFGS: 111 17:31:38 -629.818860 0.650000 BFGS: 112 17:31:38 -629.818936 0.626881 BFGS: 113 17:31:39 -629.818815 0.625847 BFGS: 114 17:31:39 -629.818635 0.623685 BFGS: 115 17:31:39 -629.818429 0.626729 BFGS: 116 17:31:40 -629.818269 0.629674 BFGS: 117 17:31:40 -629.818145 0.632665 BFGS: 118 17:31:41 -629.818098 0.633768 BFGS: 119 17:31:41 -629.818087 0.633922 BFGS: 120 17:31:41 -629.818101 0.633413 BFGS: 121 17:31:42 -629.818129 0.632514 BFGS: 122 17:31:42 -629.818145 0.632104 BFGS: 123 17:31:42 -629.818167 0.631647 BFGS: 124 17:31:43 -629.818169 0.631670 BFGS: 125 17:31:44 -629.818172 0.631823 BFGS: 126 17:31:44 -629.818172 0.631870 BFGS: 127 17:31:45 -629.818171 0.632071 BFGS: 128 17:31:46 -629.818171 0.632256 BFGS: 129 17:31:46 -629.818170 0.632619 BFGS: 130 17:31:47 -629.818169 0.633150 BFGS: 131 17:31:47 -629.818169 0.634018 BFGS: 132 17:31:48 -629.818168 0.635421 BFGS: 133 17:31:48 -629.818168 0.637688 BFGS: 134 17:31:49 -629.818170 0.641370 BFGS: 135 17:31:49 -629.818178 0.647384 BFGS: 136 17:31:50 -629.818202 0.657234 BFGS: 137 17:31:51 -629.818268 0.673537 BFGS: 138 17:31:52 -629.818451 0.700728 BFGS: 139 17:31:53 -629.818940 0.746501 BFGS: 140 17:31:54 -629.820231 0.823821 BFGS: 141 17:31:55 -629.823599 0.952927 BFGS: 142 17:31:55 -629.832160 1.159750 BFGS: 143 17:31:56 -629.847609 1.366059 BFGS: 144 17:31:56 -629.870280 1.522350 BFGS: 145 17:31:57 -629.890393 1.574579 BFGS: 146 17:31:58 -629.910048 1.608936 BFGS: 147 17:31:59 -629.926414 1.572304 BFGS: 148 17:32:00 -629.940887 1.516622 BFGS: 149 17:32:01 -629.954121 1.445704 BFGS: 150 17:32:02 -629.966318 1.369619 BFGS: 151 17:32:03 -629.977707 1.287998 BFGS: 152 17:32:04 -629.988395 1.203762 BFGS: 153 17:32:05 -629.998471 1.117014 BFGS: 154 17:32:05 -630.007977 1.028739 BFGS: 155 17:32:06 -630.016936 0.939438 BFGS: 156 17:32:07 -630.025355 0.849963 BFGS: 157 17:32:08 -630.033238 0.761560 BFGS: 158 17:32:08 -630.040600 0.676522 BFGS: 159 17:32:09 -630.047499 0.599635 BFGS: 160 17:32:10 -630.054116 0.542635 BFGS: 161 17:32:11 -630.061020 0.539908 BFGS: 162 17:32:12 -630.089688 1.326028 BFGS: 163 17:32:13 -629.967930 9.179797 BFGS: 164 17:32:14 -630.113056 1.463167 BFGS: 165 17:32:15 -630.124583 0.731091 BFGS: 166 17:32:16 -630.128576 0.256325 BFGS: 167 17:32:17 -630.128526 0.114312 BFGS: 168 17:32:18 -630.128574 0.051015 BFGS: 169 17:32:19 -630.128611 0.082814 BFGS: 170 17:32:20 -630.128948 0.119364 BFGS: 171 17:32:22 -630.129571 0.136317 BFGS: 172 17:32:23 -630.130448 0.117189 BFGS: 173 17:32:24 -630.131083 0.065068 BFGS: 174 17:32:25 -630.131182 0.019030 BFGS: 175 17:32:27 -630.131022 0.004611 BFGS: 176 17:32:28 -630.130918 0.004588 BFGS: 177 17:32:28 -630.130884 0.002987 BFGS: 178 17:32:29 -630.130883 0.001134 BFGS: 179 17:32:31 -630.130886 0.000250 BFGS: 180 17:32:31 -630.130887 0.000047 BFGS: 181 17:32:32 -630.130887 0.000031 BFGS: 182 17:32:32 -630.130887 0.000014 BFGS: 183 17:32:33 -630.130887 0.000002 BFGS: 184 17:32:34 -630.130887 0.000002 BFGS: 185 17:32:35 -630.130887 0.000002 BFGS: 186 17:32:35 -630.130887 0.000003 BFGS: 187 17:32:36 -630.130887 0.000002 BFGS: 188 17:32:36 -630.130884 0.000443 BFGS: 189 17:32:37 -630.130887 0.000033 BFGS: 190 17:32:37 -630.130887 0.000014 BFGS: 191 17:32:38 -630.130887 0.000005 BFGS: 192 17:32:39 -630.130887 0.000002 BFGS: 193 17:32:39 -630.130887 0.000002 BFGS: 194 17:32:40 -630.130887 0.000001 BFGS: 195 17:32:40 -630.130887 0.000002 BFGS: 196 17:32:41 -630.130887 0.000002 BFGS: 197 17:32:41 -630.130887 0.000012 BFGS: 198 17:32:42 -630.130887 0.000001 BFGS: 199 17:32:42 -630.130887 0.000001 BFGS: 200 17:32:43 -630.130887 0.000002 BFGS: 201 17:32:44 -630.130887 0.000002 BFGS: 202 17:32:44 -630.130887 0.000012 BFGS: 203 17:32:45 -630.130887 0.000002 BFGS: 204 17:32:45 -630.130887 0.000001 BFGS: 205 17:32:45 -630.130887 0.000000 BFGS: 206 17:32:45 -630.130887 0.000001 BFGS: 207 17:32:45 -630.130887 0.000001 BFGS: 208 17:32:45 -630.130887 0.000001 BFGS: 209 17:32:46 -630.130887 0.000002 BFGS: 210 17:32:46 -630.130887 0.000001 BFGS: 211 17:32:46 -630.130887 0.000001 BFGS: 212 17:32:46 -630.130887 0.000001 BFGS: 213 17:32:46 -630.130887 0.000002 BFGS: 214 17:32:46 -630.130887 0.000001 BFGS: 215 17:32:46 -630.130887 0.000002 BFGS: 216 17:32:46 -630.130887 0.000001 BFGS: 217 17:32:46 -630.130887 0.000001 BFGS: 218 17:32:47 -630.130887 0.000001 BFGS: 219 17:32:47 -630.130887 0.000001 BFGS: 220 17:32:47 -630.130887 0.000001 BFGS: 221 17:32:47 -630.130887 0.000001 BFGS: 222 17:32:47 -630.130887 0.000001 BFGS: 223 17:32:48 -630.130887 0.000001 BFGS: 224 17:32:48 -630.130887 0.000001 BFGS: 225 17:32:48 -630.130887 0.000001 BFGS: 226 17:32:48 -630.130887 0.000001 BFGS: 227 17:32:48 -630.130887 0.000001 BFGS: 228 17:32:48 -630.130887 0.000001 BFGS: 229 17:32:48 -630.130887 0.000001 BFGS: 230 17:32:48 -630.130887 0.000001 BFGS: 231 17:32:48 -630.130887 0.000001 BFGS: 232 17:32:49 -630.130887 0.000001 BFGS: 233 17:32:49 -630.130887 0.000001 BFGS: 234 17:32:49 -630.130887 0.000001 BFGS: 235 17:32:49 -630.130887 0.000001 BFGS: 236 17:32:49 -630.130887 0.000001 BFGS: 237 17:32:49 -630.130887 0.000001 BFGS: 238 17:32:49 -630.130887 0.000002 BFGS: 239 17:32:50 -630.130887 0.000002 BFGS: 240 17:32:50 -630.130887 0.000001 BFGS: 241 17:32:50 -630.130887 0.000001 BFGS: 242 17:32:50 -630.130887 0.000001 BFGS: 243 17:32:50 -630.130887 0.000001 BFGS: 244 17:32:51 -630.130887 0.000001 BFGS: 245 17:32:51 -630.130887 0.000001 BFGS: 246 17:32:51 -630.130887 0.000001 BFGS: 247 17:32:51 -630.130887 0.000001 BFGS: 248 17:32:51 -630.130887 0.000001 BFGS: 249 17:32:51 -630.130887 0.000001 BFGS: 250 17:32:51 -630.130887 0.000001 BFGS: 251 17:32:51 -630.130887 0.000001 BFGS: 252 17:32:52 -630.130887 0.000001 BFGS: 253 17:32:52 -630.130887 0.000001 BFGS: 254 17:32:52 -630.130887 0.000001 BFGS: 255 17:32:52 -630.130887 0.000001 BFGS: 256 17:32:52 -630.130887 0.000001 BFGS: 257 17:32:52 -630.130887 0.000001 BFGS: 258 17:32:52 -630.130887 0.000001 BFGS: 259 17:32:53 -630.130887 0.000001 BFGS: 260 17:32:53 -630.130887 0.000001 BFGS: 261 17:32:53 -630.130887 0.000001 BFGS: 262 17:32:53 -630.130887 0.000001 BFGS: 263 17:32:53 -630.130887 0.000001 BFGS: 264 17:32:54 -630.130887 0.000002 BFGS: 265 17:32:54 -630.130887 0.000001 BFGS: 266 17:32:54 -630.130887 0.000002 BFGS: 267 17:32:54 -630.130887 0.000001 BFGS: 268 17:32:54 -630.130887 0.000001 BFGS: 269 17:32:55 -630.130887 0.000001 BFGS: 270 17:32:55 -630.130887 0.000001 BFGS: 271 17:32:55 -630.130887 0.000001 BFGS: 272 17:32:55 -630.130887 0.000001 BFGS: 273 17:32:55 -630.130887 0.000001 BFGS: 274 17:32:55 -630.130887 0.000001 BFGS: 275 17:32:56 -630.130887 0.000001 BFGS: 276 17:32:56 -630.130887 0.000001 BFGS: 277 17:32:56 -630.130887 0.000001 BFGS: 278 17:32:57 -630.130887 0.000002 BFGS: 279 17:32:57 -630.130887 0.000001 BFGS: 280 17:32:58 -630.130887 0.000001 BFGS: 281 17:32:58 -630.130887 0.000001 BFGS: 282 17:32:59 -630.130887 0.000001 BFGS: 283 17:33:00 -630.130887 0.000002 BFGS: 284 17:33:01 -630.130887 0.000001 BFGS: 285 17:33:02 -630.130887 0.000001 BFGS: 286 17:33:02 -630.130887 0.000002 BFGS: 287 17:33:03 -630.130887 0.000001 BFGS: 288 17:33:04 -630.130887 0.000001 BFGS: 289 17:33:05 -630.130887 0.000001 BFGS: 290 17:33:06 -630.130887 0.000001 BFGS: 291 17:33:07 -630.130887 0.000001 BFGS: 292 17:33:07 -630.130887 0.000001 BFGS: 293 17:33:08 -630.130887 0.000001 BFGS: 294 17:33:09 -630.130887 0.000001 BFGS: 295 17:33:09 -630.130887 0.000001 BFGS: 296 17:33:09 -630.130887 0.000001 BFGS: 297 17:33:10 -630.130887 0.000001 BFGS: 298 17:33:10 -630.130887 0.000001 BFGS: 299 17:33:10 -630.130887 0.000001 BFGS: 300 17:33:10 -630.130887 0.000001 BFGS: 301 17:33:10 -630.130887 0.000001 BFGS: 302 17:33:10 -630.130887 0.000001 BFGS: 303 17:33:11 -630.130887 0.000001 BFGS: 304 17:33:11 -630.130887 0.000002 BFGS: 305 17:33:12 -630.130887 0.000001 BFGS: 306 17:33:12 -630.130887 0.000001 BFGS: 307 17:33:13 -630.130887 0.000001 BFGS: 308 17:33:14 -630.130887 0.000001 BFGS: 309 17:33:14 -630.130887 0.000001 BFGS: 310 17:33:15 -630.130887 0.000001 BFGS: 311 17:33:15 -630.130887 0.000001 BFGS: 312 17:33:15 -630.130887 0.000001 BFGS: 313 17:33:15 -630.130887 0.000001 BFGS: 314 17:33:15 -630.130887 0.000002 BFGS: 315 17:33:16 -630.130887 0.000001 BFGS: 316 17:33:16 -630.130887 0.000000 BFGS: 317 17:33:17 -630.130887 0.000000 BFGS: 318 17:33:17 -630.130887 0.000001 BFGS: 319 17:33:18 -630.130887 0.000001 BFGS: 320 17:33:18 -630.130887 0.000002 BFGS: 321 17:33:19 -630.130887 0.000000 BFGS: 322 17:33:19 -630.130887 0.000001 BFGS: 323 17:33:20 -630.130887 0.000001 BFGS: 324 17:33:20 -630.130887 0.000000 BFGS: 325 17:33:21 -630.130887 0.000002 BFGS: 326 17:33:21 -630.130887 0.000001 BFGS: 327 17:33:22 -630.130887 0.000001 BFGS: 328 17:33:22 -630.130887 0.000001 BFGS: 329 17:33:22 -630.130887 0.000000 BFGS: 330 17:33:23 -630.130887 0.000001 BFGS: 331 17:33:23 -630.130887 0.000001 BFGS: 332 17:33:24 -630.130887 0.000001 BFGS: 333 17:33:24 -630.130887 0.000001 BFGS: 334 17:33:25 -630.130887 0.000000 BFGS: 335 17:33:25 -630.130887 0.000001 BFGS: 336 17:33:26 -630.130887 0.000001 BFGS: 337 17:33:27 -630.130887 0.000001 BFGS: 338 17:33:27 -630.130887 0.000001 BFGS: 339 17:33:28 -630.130887 0.000001 BFGS: 340 17:33:28 -630.130887 0.000001 BFGS: 341 17:33:28 -630.130887 0.000002 BFGS: 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1138 17:35:21 -630.130887 0.000001 BFGS: 1139 17:35:21 -630.130887 0.000001 BFGS: 1140 17:35:21 -630.130887 0.000000 BFGS: 1141 17:35:22 -630.130887 0.000001 BFGS: 1142 17:35:22 -630.130887 0.000001 BFGS: 1143 17:35:22 -630.130887 0.000001 BFGS: 1144 17:35:22 -630.130887 0.000000 BFGS: 1145 17:35:22 -630.130887 0.000000 BFGS: 1146 17:35:23 -630.130887 0.000001 BFGS: 1147 17:35:23 -630.130887 0.000000 BFGS: 1148 17:35:23 -630.130887 0.000001 BFGS: 1149 17:35:23 -630.130887 0.000001 BFGS: 1150 17:35:23 -630.130887 0.000000 BFGS: 1151 17:35:23 -630.130887 0.000001 BFGS: 1152 17:35:23 -630.130887 0.000000 BFGS: 1153 17:35:23 -630.130887 0.000000 BFGS: 1154 17:35:23 -630.130887 0.000000 BFGS: 1155 17:35:23 -630.130887 0.000000 Minimization converged after 1155 steps. Maximum force component: 6.9159989932072054e-09 eV/Angstrom Maximum stress component: 2.39927317089845e-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', '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 = [[0.00000000e+00 5.00000000e-01 1.45661870e-01] [5.00000000e-01 1.00000000e+00 1.45661870e-01] [5.00000000e-01 1.00000000e+00 8.54338130e-01] [0.00000000e+00 5.00000000e-01 8.54338130e-01] [8.99403118e-01 3.99403118e-01 4.29124908e-31] [1.00596882e-01 6.00596882e-01 0.00000000e+00] [6.00596882e-01 8.99403118e-01 8.55447114e-31] [3.99403118e-01 1.00596882e-01 0.00000000e+00] [3.27207628e-01 3.67053566e-02 5.00000000e-01] [6.72792372e-01 9.63294643e-01 5.00000000e-01] [9.63294643e-01 3.27207628e-01 5.00000000e-01] [3.67053566e-02 6.72792372e-01 5.00000000e-01] [1.72792372e-01 5.36705357e-01 5.00000000e-01] [8.27207628e-01 4.63294643e-01 5.00000000e-01] [5.36705357e-01 8.27207628e-01 5.00000000e-01] [4.63294643e-01 1.72792372e-01 5.00000000e-01] [5.15742561e-02 1.08116715e-01 5.00000000e-01] [9.48425744e-01 8.91883285e-01 5.00000000e-01] [8.91883285e-01 5.15742561e-02 5.00000000e-01] [1.08116715e-01 9.48425744e-01 5.00000000e-01] [4.48425744e-01 6.08116715e-01 5.00000000e-01] [5.51574256e-01 3.91883285e-01 5.00000000e-01] [6.08116715e-01 5.51574256e-01 5.00000000e-01] [3.91883285e-01 4.48425744e-01 5.00000000e-01] [8.24990946e-01 3.24990946e-01 3.50966443e-01] [1.75009054e-01 6.75009054e-01 3.50966443e-01] [6.75009054e-01 8.24990946e-01 3.50966443e-01] [3.24990946e-01 1.75009054e-01 3.50966443e-01] [6.75009054e-01 8.24990946e-01 6.49033557e-01] [3.24990946e-01 1.75009054e-01 6.49033557e-01] [8.24990946e-01 3.24990946e-01 6.49033557e-01] [1.75009054e-01 6.75009054e-01 6.49033557e-01] [3.45712034e-01 3.19448543e-02 2.30632800e-01] [6.54287966e-01 9.68055146e-01 2.30632800e-01] [9.68055146e-01 3.45712034e-01 2.30632800e-01] [3.19448543e-02 6.54287966e-01 2.30632800e-01] [1.54287966e-01 5.31944854e-01 7.69367200e-01] [8.45712034e-01 4.68055146e-01 7.69367200e-01] [5.31944854e-01 8.45712034e-01 7.69367200e-01] [4.68055146e-01 1.54287966e-01 7.69367200e-01] [6.54287966e-01 9.68055146e-01 7.69367200e-01] [3.45712034e-01 3.19448543e-02 7.69367200e-01] [3.19448543e-02 6.54287966e-01 7.69367200e-01] [9.68055146e-01 3.45712034e-01 7.69367200e-01] [8.45712034e-01 4.68055146e-01 2.30632800e-01] [1.54287966e-01 5.31944854e-01 2.30632800e-01] [4.68055146e-01 1.54287966e-01 2.30632800e-01] [5.31944854e-01 8.45712034e-01 2.30632800e-01] [1.90689137e-01 6.68681079e-02 3.65051977e-01] [8.09310863e-01 9.33131892e-01 3.65051977e-01] [9.33131892e-01 1.90689137e-01 3.65051977e-01] [6.68681079e-02 8.09310863e-01 3.65051977e-01] [3.09310863e-01 5.66868108e-01 6.34948023e-01] [6.90689137e-01 4.33131892e-01 6.34948023e-01] [5.66868108e-01 6.90689137e-01 6.34948023e-01] [4.33131892e-01 3.09310863e-01 6.34948023e-01] [8.09310863e-01 9.33131892e-01 6.34948023e-01] [1.90689137e-01 6.68681079e-02 6.34948023e-01] [6.68681079e-02 8.09310863e-01 6.34948023e-01] [9.33131892e-01 1.90689137e-01 6.34948023e-01] [6.90689137e-01 4.33131892e-01 3.65051977e-01] [3.09310863e-01 5.66868108e-01 3.65051977e-01] [4.33131892e-01 3.09310863e-01 3.65051977e-01] [5.66868108e-01 6.90689137e-01 3.65051977e-01] [1.35574763e-01 4.79698853e-02 5.00000000e-01] [8.64425237e-01 9.52030115e-01 5.00000000e-01] [9.52030115e-01 1.35574763e-01 5.00000000e-01] [4.79698853e-02 8.64425237e-01 5.00000000e-01] [3.64425237e-01 5.47969885e-01 5.00000000e-01] [6.35574763e-01 4.52030115e-01 5.00000000e-01] [5.47969885e-01 6.35574763e-01 5.00000000e-01] [4.52030115e-01 3.64425237e-01 5.00000000e-01] [9.26914743e-01 4.26914743e-01 1.51739975e-01] [7.30852567e-02 5.73085257e-01 1.51739975e-01] [5.73085257e-01 9.26914743e-01 1.51739975e-01] [4.26914743e-01 7.30852567e-02 1.51739975e-01] [5.73085257e-01 9.26914743e-01 8.48260025e-01] [4.26914743e-01 7.30852567e-02 8.48260025e-01] [9.26914743e-01 4.26914743e-01 8.48260025e-01] [7.30852567e-02 5.73085257e-01 8.48260025e-01] [2.94380491e-01 7.46276027e-02 3.55198591e-01] [7.05619509e-01 9.25372397e-01 3.55198591e-01] [9.25372397e-01 2.94380491e-01 3.55198591e-01] [7.46276027e-02 7.05619509e-01 3.55198591e-01] [2.05619509e-01 5.74627603e-01 6.44801409e-01] [7.94380491e-01 4.25372397e-01 6.44801409e-01] [5.74627603e-01 7.94380491e-01 6.44801409e-01] [4.25372397e-01 2.05619509e-01 6.44801409e-01] [7.05619509e-01 9.25372397e-01 6.44801409e-01] [2.94380491e-01 7.46276027e-02 6.44801409e-01] [7.46276027e-02 7.05619509e-01 6.44801409e-01] [9.25372397e-01 2.94380491e-01 6.44801409e-01] [7.94380491e-01 4.25372397e-01 3.55198591e-01] [2.05619509e-01 5.74627603e-01 3.55198591e-01] [4.25372397e-01 2.05619509e-01 3.55198591e-01] [5.74627603e-01 7.94380491e-01 3.55198591e-01]] cellpar = Cell([[15.469006548609949, 1.5157466838921124e-34, 7.045353440978962e-32], [2.7688300153477658e-34, 15.469006548609944, -1.172730963590881e-17], [5.397748223092191e-31, -7.30891051302645e-18, 9.89523157496807]]) forces = [[ 1.41444437e-40 -3.01813587e-25 2.59298027e-09] [ 1.41444437e-40 -1.91525187e-27 2.59298027e-09] [-1.41444437e-40 1.91525187e-27 -2.59298027e-09] [-1.41444437e-40 3.01813587e-25 -2.59298027e-09] [ 9.02554390e-10 9.02554390e-10 -6.84241407e-28] [-9.02554390e-10 -9.02554390e-10 6.84241407e-28] [-9.02554390e-10 9.02554390e-10 -6.84241407e-28] [ 9.02554390e-10 -9.02554390e-10 6.84241407e-28] [ 6.91599899e-09 -1.91741537e-09 1.45362429e-27] [-6.91599899e-09 1.91741537e-09 -1.45362429e-27] [ 1.91741537e-09 6.91599899e-09 -4.99334243e-27] [-1.91741537e-09 -6.91599899e-09 5.24313319e-27] [-6.91599899e-09 -1.91741537e-09 1.45362429e-27] [ 6.91599899e-09 1.91741537e-09 -1.45362429e-27] [-1.91741537e-09 6.91599899e-09 -5.24313319e-27] [ 1.91741537e-09 -6.91599899e-09 4.99334243e-27] [-1.45235553e-09 3.86837274e-09 -2.93267733e-27] [ 1.45235553e-09 -3.86837274e-09 2.93267733e-27] [-3.86837274e-09 -1.45235553e-09 1.10105474e-27] [ 3.86837274e-09 1.45235553e-09 -1.10105474e-27] [ 1.45235553e-09 3.86837274e-09 -2.93267733e-27] [-1.45235553e-09 -3.86837274e-09 2.93267733e-27] [ 3.86837274e-09 -1.45235553e-09 1.10105474e-27] [-3.86837274e-09 1.45235553e-09 -1.10105474e-27] [ 1.43729874e-09 1.43729874e-09 3.56768203e-09] [-1.43729874e-09 -1.43729874e-09 3.56768203e-09] [-1.43729874e-09 1.43729874e-09 3.56768203e-09] [ 1.43729874e-09 -1.43729874e-09 3.56768203e-09] [-1.43729874e-09 1.43729874e-09 -3.56768203e-09] [ 1.43729874e-09 -1.43729874e-09 -3.56768203e-09] [ 1.43729874e-09 1.43729874e-09 -3.56768203e-09] [-1.43729874e-09 -1.43729874e-09 -3.56768203e-09] [ 1.27695964e-09 1.56144521e-09 6.70267689e-09] [-1.27695964e-09 -1.56144521e-09 6.70267689e-09] [-1.56144521e-09 1.27695964e-09 6.70267689e-09] [ 1.56144521e-09 -1.27695964e-09 6.70267689e-09] [-1.27695964e-09 1.56144521e-09 -6.70267689e-09] [ 1.27695964e-09 -1.56144521e-09 -6.70267689e-09] [ 1.56144521e-09 1.27695964e-09 -6.70267689e-09] [-1.56144521e-09 -1.27695964e-09 -6.70267689e-09] [-1.27695964e-09 -1.56144521e-09 -6.70267689e-09] [ 1.27695964e-09 1.56144521e-09 -6.70267689e-09] [ 1.56144521e-09 -1.27695964e-09 -6.70267689e-09] [-1.56144521e-09 1.27695964e-09 -6.70267689e-09] [ 1.27695964e-09 -1.56144521e-09 6.70267689e-09] [-1.27695964e-09 1.56144521e-09 6.70267689e-09] [-1.56144521e-09 -1.27695964e-09 6.70267689e-09] [ 1.56144521e-09 1.27695964e-09 6.70267689e-09] [ 6.13024124e-10 -1.70883421e-09 5.39783501e-09] [-6.13024124e-10 1.70883421e-09 5.39783501e-09] [ 1.70883421e-09 6.13024124e-10 5.39783501e-09] [-1.70883421e-09 -6.13024124e-10 5.39783501e-09] [-6.13024124e-10 -1.70883421e-09 -5.39783501e-09] [ 6.13024124e-10 1.70883421e-09 -5.39783501e-09] [-1.70883421e-09 6.13024124e-10 -5.39783501e-09] [ 1.70883421e-09 -6.13024124e-10 -5.39783501e-09] [-6.13024124e-10 1.70883421e-09 -5.39783501e-09] [ 6.13024124e-10 -1.70883421e-09 -5.39783501e-09] [-1.70883421e-09 -6.13024124e-10 -5.39783501e-09] [ 1.70883421e-09 6.13024124e-10 -5.39783501e-09] [ 6.13024124e-10 1.70883421e-09 5.39783501e-09] [-6.13024124e-10 -1.70883421e-09 5.39783501e-09] [ 1.70883421e-09 -6.13024124e-10 5.39783501e-09] [-1.70883421e-09 6.13024124e-10 5.39783501e-09] [ 3.78462769e-09 6.14522997e-10 -4.65880045e-28] [-3.78462769e-09 -6.14522997e-10 4.65880045e-28] [-6.14522997e-10 3.78462769e-09 -2.86918883e-27] [ 6.14522997e-10 -3.78462769e-09 2.86918883e-27] [-3.78462769e-09 6.14522997e-10 -4.65880045e-28] [ 3.78462769e-09 -6.14522997e-10 4.65880045e-28] [ 6.14522997e-10 3.78462769e-09 -2.86918883e-27] [-6.14522997e-10 -3.78462769e-09 2.86918883e-27] [-4.30688304e-09 -4.30688304e-09 1.33193073e-10] [ 4.30688304e-09 4.30688304e-09 1.33193073e-10] [ 4.30688304e-09 -4.30688304e-09 1.33193073e-10] [-4.30688304e-09 4.30688304e-09 1.33193073e-10] [ 4.30688304e-09 -4.30688304e-09 -1.33193073e-10] [-4.30688304e-09 4.30688304e-09 -1.33193073e-10] [-4.30688304e-09 -4.30688304e-09 -1.33193073e-10] [ 4.30688304e-09 4.30688304e-09 -1.33193073e-10] [-4.90994654e-09 -8.11436183e-10 -4.37680051e-10] [ 4.90994654e-09 8.11436183e-10 -4.37680051e-10] [ 8.11436183e-10 -4.90994654e-09 -4.37680051e-10] [-8.11436183e-10 4.90994654e-09 -4.37680051e-10] [ 4.90994654e-09 -8.11436183e-10 4.37680051e-10] [-4.90994654e-09 8.11436183e-10 4.37680051e-10] [-8.11436183e-10 -4.90994654e-09 4.37680051e-10] [ 8.11436183e-10 4.90994654e-09 4.37680051e-10] [ 4.90994654e-09 8.11436183e-10 4.37680051e-10] [-4.90994654e-09 -8.11436183e-10 4.37680051e-10] [-8.11436183e-10 4.90994654e-09 4.37680051e-10] [ 8.11436183e-10 -4.90994654e-09 4.37680051e-10] [-4.90994654e-09 8.11436183e-10 -4.37680051e-10] [ 4.90994654e-09 -8.11436183e-10 -4.37680051e-10] [ 8.11436183e-10 4.90994654e-09 -4.37680051e-10] [-8.11436183e-10 -4.90994654e-09 -4.37680051e-10]] stress = [2.42982665e-11 2.42982665e-11 2.39927317e-10 4.97983293e-26 2.57680795e-32 5.25845658e-48] energy per atom = -6.467850304001537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0