element(s): ['Li', 'Si'] AFLOW prototype label: A7B2_oP36_55_ad3g3h_gh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0581', '1.8506348', '0.55478339', '0.67386838', '0.013078921', '0.88514217', '0.8115553', '0.70376493', '0.66724512', '0.55804152', '0.84655953', '0.8787771', '0.64406684', '0.76611265', '0.89767979', '0.58580897', '0.74271637', '0.60021208', '0.56436196'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.67386838 0.01307892 0. ] [0.88514217 0.8115553 0. ] [0.70376493 0.66724512 0. ] [0.8787771 0.64406684 0.5 ] [0.76611265 0.89767979 0.5 ] [0.58580897 0.74271637 0.5 ] [0.55804152 0.84655953 0. ] [0.60021208 0.56436196 0.5 ]] spacegroup = 55 cell = [[8.0581, 0, 0], [0, 14.9126, 0], [0, 0, 4.4705]] ========================================= Step Time Energy fmax BFGS: 0 15:51:11 -270.105844 10.649153 BFGS: 1 15:51:11 -272.668025 10.565295 BFGS: 2 15:51:11 -274.611490 10.511272 BFGS: 3 15:51:11 -276.372088 10.464324 BFGS: 4 15:51:12 -278.045312 10.425486 BFGS: 5 15:51:12 -279.663945 10.386538 BFGS: 6 15:51:12 -281.243094 10.348860 BFGS: 7 15:51:12 -282.790981 10.312767 BFGS: 8 15:51:12 -284.312655 10.281104 BFGS: 9 15:51:12 -285.812729 10.248124 BFGS: 10 15:51:12 -287.292338 10.215865 BFGS: 11 15:51:12 -288.753720 10.185483 BFGS: 12 15:51:12 -290.198170 10.155196 BFGS: 13 15:51:12 -291.626540 10.124948 BFGS: 14 15:51:13 -293.040141 10.093633 BFGS: 15 15:51:13 -294.439551 10.064039 BFGS: 16 15:51:13 -295.826146 10.033064 BFGS: 17 15:51:13 -297.199350 10.000805 BFGS: 18 15:51:13 -298.559855 9.966264 BFGS: 19 15:51:13 -299.907760 9.930742 BFGS: 20 15:51:13 -301.243516 9.894312 BFGS: 21 15:51:13 -302.567229 9.856279 BFGS: 22 15:51:13 -303.879185 9.819386 BFGS: 23 15:51:13 -305.178814 9.780125 BFGS: 24 15:51:14 -306.467131 9.743186 BFGS: 25 15:51:14 -307.743043 9.700233 BFGS: 26 15:51:14 -309.007783 9.655896 BFGS: 27 15:51:14 -310.261137 9.610638 BFGS: 28 15:51:14 -311.503228 9.563752 BFGS: 29 15:51:14 -312.733887 9.516621 BFGS: 30 15:51:14 -313.952707 9.466994 BFGS: 31 15:51:14 -315.159820 9.417802 BFGS: 32 15:51:15 -316.355182 9.367518 BFGS: 33 15:51:15 -317.538493 9.312939 BFGS: 34 15:51:15 -318.709043 9.255671 BFGS: 35 15:51:15 -319.866567 9.196604 BFGS: 36 15:51:15 -321.010754 9.137168 BFGS: 37 15:51:15 -322.141219 9.075405 BFGS: 38 15:51:16 -323.257402 9.010175 BFGS: 39 15:51:16 -324.358731 8.942840 BFGS: 40 15:51:16 -325.444939 8.873613 BFGS: 41 15:51:16 -326.515275 8.801397 BFGS: 42 15:51:16 -327.569101 8.726850 BFGS: 43 15:51:17 -328.606112 8.649739 BFGS: 44 15:51:17 -329.625696 8.569910 BFGS: 45 15:51:17 -330.627415 8.487206 BFGS: 46 15:51:17 -331.610887 8.402796 BFGS: 47 15:51:17 -332.575563 8.315212 BFGS: 48 15:51:18 -333.520979 8.223492 BFGS: 49 15:51:18 -334.446723 8.128843 BFGS: 50 15:51:18 -335.352576 8.030763 BFGS: 51 15:51:19 -336.238310 7.930615 BFGS: 52 15:51:19 -337.103651 7.825952 BFGS: 53 15:51:19 -337.948676 7.721191 BFGS: 54 15:51:20 -338.773106 7.611081 BFGS: 55 15:51:20 -339.577006 7.496978 BFGS: 56 15:51:20 -340.360569 7.380016 BFGS: 57 15:51:21 -341.123633 7.259130 BFGS: 58 15:51:21 -341.866481 7.134424 BFGS: 59 15:51:21 -342.588990 7.005862 BFGS: 60 15:51:21 -343.291258 6.878083 BFGS: 61 15:51:22 -343.973178 6.744912 BFGS: 62 15:51:22 -344.634455 6.610206 BFGS: 63 15:51:22 -345.275558 6.472685 BFGS: 64 15:51:22 -345.896532 6.337037 BFGS: 65 15:51:23 -346.496788 6.188296 BFGS: 66 15:51:23 -347.077116 6.036521 BFGS: 67 15:51:23 -347.637654 5.882797 BFGS: 68 15:51:23 -348.178474 5.724669 BFGS: 69 15:51:23 -348.699798 5.565650 BFGS: 70 15:51:23 -349.201774 5.401243 BFGS: 71 15:51:24 -349.684683 5.238291 BFGS: 72 15:51:24 -350.148587 5.069788 BFGS: 73 15:51:24 -350.593667 4.899007 BFGS: 74 15:51:25 -351.019963 4.724844 BFGS: 75 15:51:25 -351.428043 4.548966 BFGS: 76 15:51:25 -351.818039 4.371527 BFGS: 77 15:51:25 -352.190017 4.188127 BFGS: 78 15:51:26 -352.544381 4.004313 BFGS: 79 15:51:26 -352.881313 3.815871 BFGS: 80 15:51:26 -353.201043 3.627607 BFGS: 81 15:51:26 -353.503991 3.436556 BFGS: 82 15:51:26 -353.790355 3.245996 BFGS: 83 15:51:26 -354.060618 3.056531 BFGS: 84 15:51:27 -354.315085 2.864522 BFGS: 85 15:51:27 -354.554340 2.663137 BFGS: 86 15:51:27 -354.778509 2.470013 BFGS: 87 15:51:27 -354.988237 2.264007 BFGS: 88 15:51:27 -355.183788 2.070467 BFGS: 89 15:51:27 -355.365973 1.863638 BFGS: 90 15:51:28 -355.535248 1.666077 BFGS: 91 15:51:28 -355.692201 1.460098 BFGS: 92 15:51:28 -355.837577 1.260795 BFGS: 93 15:51:28 -355.972109 1.090445 BFGS: 94 15:51:29 -356.096769 1.266872 BFGS: 95 15:51:29 -356.212463 1.436317 BFGS: 96 15:51:29 -356.320255 1.599121 BFGS: 97 15:51:29 -356.421262 1.754800 BFGS: 98 15:51:30 -356.516713 1.902937 BFGS: 99 15:51:30 -356.607775 2.041197 BFGS: 100 15:51:30 -356.695918 2.167530 BFGS: 101 15:51:30 -356.782438 2.283444 BFGS: 102 15:51:31 -356.868872 2.385328 BFGS: 103 15:51:31 -356.956604 2.475145 BFGS: 104 15:51:31 -357.044278 2.542927 BFGS: 105 15:51:31 -357.127741 2.593166 BFGS: 106 15:51:31 -357.209113 2.621183 BFGS: 107 15:51:32 -357.289156 2.636393 BFGS: 108 15:51:32 -357.368813 2.630818 BFGS: 109 15:51:32 -357.448488 2.617874 BFGS: 110 15:51:32 -357.528418 2.588960 BFGS: 111 15:51:32 -357.608689 2.555364 BFGS: 112 15:51:33 -357.689410 2.508600 BFGS: 113 15:51:33 -357.770551 2.459300 BFGS: 114 15:51:33 -357.851923 2.398094 BFGS: 115 15:51:33 -357.933536 2.334943 BFGS: 116 15:51:33 -358.015040 2.263307 BFGS: 117 15:51:34 -358.096373 2.188633 BFGS: 118 15:51:34 -358.177432 2.108751 BFGS: 119 15:51:34 -358.257754 2.027120 BFGS: 120 15:51:34 -358.337414 1.941721 BFGS: 121 15:51:34 -358.416209 1.855012 BFGS: 122 15:51:35 -358.493881 1.827950 BFGS: 123 15:51:35 -358.570302 1.799988 BFGS: 124 15:51:35 -358.645396 1.768218 BFGS: 125 15:51:36 -358.718947 1.732874 BFGS: 126 15:51:36 -358.790895 1.694439 BFGS: 127 15:51:36 -358.861184 1.651325 BFGS: 128 15:51:36 -358.929593 1.607466 BFGS: 129 15:51:37 -358.996156 1.558217 BFGS: 130 15:51:37 -359.060624 1.512219 BFGS: 131 15:51:37 -359.123269 1.462555 BFGS: 132 15:51:37 -359.184086 1.411423 BFGS: 133 15:51:38 -359.243082 1.359781 BFGS: 134 15:51:38 -359.300335 1.308967 BFGS: 135 15:51:38 -359.355798 1.255947 BFGS: 136 15:51:39 -359.409741 1.201805 BFGS: 137 15:51:39 -359.461948 1.148015 BFGS: 138 15:51:39 -359.512679 1.093701 BFGS: 139 15:51:39 -359.562084 1.036329 BFGS: 140 15:51:39 -359.610142 0.981864 BFGS: 141 15:51:40 -359.657080 0.926891 BFGS: 142 15:51:40 -359.703099 0.871660 BFGS: 143 15:51:40 -359.748300 0.895263 BFGS: 144 15:51:40 -359.792863 0.957170 BFGS: 145 15:51:40 -359.836944 1.018201 BFGS: 146 15:51:41 -359.880784 1.080537 BFGS: 147 15:51:41 -359.924309 1.139062 BFGS: 148 15:51:41 -359.967814 1.197575 BFGS: 149 15:51:41 -360.011354 1.253817 BFGS: 150 15:51:41 -360.055179 1.309425 BFGS: 151 15:51:42 -360.099419 1.364318 BFGS: 152 15:51:42 -360.143301 1.415171 BFGS: 153 15:51:42 -360.186996 1.466421 BFGS: 154 15:51:42 -360.230436 1.512795 BFGS: 155 15:51:42 -360.273979 1.559046 BFGS: 156 15:51:43 -360.317562 1.604886 BFGS: 157 15:51:43 -360.361495 1.645663 BFGS: 158 15:51:43 -360.405847 1.686097 BFGS: 159 15:51:43 -360.450538 1.723097 BFGS: 160 15:51:43 -360.495898 1.760867 BFGS: 161 15:51:44 -360.541704 1.795137 BFGS: 162 15:51:44 -360.588112 1.828586 BFGS: 163 15:51:44 -360.634927 1.860225 BFGS: 164 15:51:44 -360.682312 1.890817 BFGS: 165 15:51:44 -360.730218 1.925997 BFGS: 166 15:51:45 -360.778449 1.953410 BFGS: 167 15:51:45 -360.827119 1.979526 BFGS: 168 15:51:45 -360.876080 2.006116 BFGS: 169 15:51:45 -360.925294 2.029888 BFGS: 170 15:51:45 -360.975082 2.052103 BFGS: 171 15:51:46 -361.028131 2.080176 BFGS: 172 15:51:46 -361.080046 2.108476 BFGS: 173 15:51:46 -361.147955 2.142052 BFGS: 174 15:51:46 -361.215340 2.173339 BFGS: 175 15:51:46 -361.282454 2.199951 BFGS: 176 15:51:46 -361.348013 2.221882 BFGS: 177 15:51:47 -361.410810 2.240826 BFGS: 178 15:51:47 -361.469115 2.249130 BFGS: 179 15:51:47 -361.523138 2.249352 BFGS: 180 15:51:47 -361.574195 2.242398 BFGS: 181 15:51:47 -361.624999 2.229394 BFGS: 182 15:51:48 -361.678194 2.209540 BFGS: 183 15:51:48 -361.735327 2.187410 BFGS: 184 15:51:48 -361.796566 2.159421 BFGS: 185 15:51:48 -361.862167 2.129397 BFGS: 186 15:51:48 -361.931607 2.090069 BFGS: 187 15:51:49 -362.005360 2.051137 BFGS: 188 15:51:49 -362.082174 2.001683 BFGS: 189 15:51:49 -362.162752 1.953413 BFGS: 190 15:51:49 -362.245613 1.894660 BFGS: 191 15:51:50 -362.331288 1.835294 BFGS: 192 15:51:50 -362.418835 1.826415 BFGS: 193 15:51:50 -362.508789 1.828569 BFGS: 194 15:51:50 -362.600331 1.821097 BFGS: 195 15:51:50 -362.693448 1.806595 BFGS: 196 15:51:51 -362.786976 1.779952 BFGS: 197 15:51:51 -362.880955 1.741034 BFGS: 198 15:51:51 -362.975611 1.689792 BFGS: 199 15:51:52 -363.071118 1.623386 BFGS: 200 15:51:52 -363.164376 1.538697 BFGS: 201 15:51:52 -363.257124 1.431821 BFGS: 202 15:51:52 -363.347176 1.296944 BFGS: 203 15:51:52 -363.434848 1.127699 BFGS: 204 15:51:52 -363.519403 0.901927 BFGS: 205 15:51:52 -363.600904 0.603044 BFGS: 206 15:51:52 -363.667864 0.461435 BFGS: 207 15:51:52 -363.722039 0.454603 BFGS: 208 15:51:52 -363.778412 0.572560 BFGS: 209 15:51:53 -363.841199 0.711219 BFGS: 210 15:51:53 -363.913119 0.835881 BFGS: 211 15:51:53 -363.993637 1.044913 BFGS: 212 15:51:53 -364.083250 1.251643 BFGS: 213 15:51:53 -364.182290 1.424561 BFGS: 214 15:51:53 -364.298455 1.594488 BFGS: 215 15:51:53 -364.433743 1.672102 BFGS: 216 15:51:53 -364.546637 1.669761 BFGS: 217 15:51:53 -364.652264 1.657677 BFGS: 218 15:51:53 -364.752129 1.645522 BFGS: 219 15:51:53 -364.849335 1.630657 BFGS: 220 15:51:53 -364.942390 1.621407 BFGS: 221 15:51:53 -365.034651 1.605507 BFGS: 222 15:51:53 -365.124006 1.591418 BFGS: 223 15:51:54 -365.212958 1.574098 BFGS: 224 15:51:54 -365.299369 1.579330 BFGS: 225 15:51:54 -365.384936 1.574400 BFGS: 226 15:51:54 -365.468538 1.570230 BFGS: 227 15:51:54 -365.551021 1.558979 BFGS: 228 15:51:54 -365.632343 1.543816 BFGS: 229 15:51:54 -365.712749 1.514469 BFGS: 230 15:51:54 -365.791312 1.481347 BFGS: 231 15:51:54 -365.868169 1.438463 BFGS: 232 15:51:54 -365.941635 1.388182 BFGS: 233 15:51:54 -366.012428 1.328288 BFGS: 234 15:51:54 -366.078381 1.288840 BFGS: 235 15:51:54 -366.141583 1.238293 BFGS: 236 15:51:54 -366.199207 1.194703 BFGS: 237 15:51:54 -366.253467 1.132922 BFGS: 238 15:51:55 -366.300821 1.082937 BFGS: 239 15:51:55 -366.344145 1.011536 BFGS: 240 15:51:55 -366.380957 0.948342 BFGS: 241 15:51:55 -366.412226 0.865566 BFGS: 242 15:51:55 -366.437478 0.792301 BFGS: 243 15:51:55 -366.456318 0.774771 BFGS: 244 15:51:55 -366.470677 0.711912 BFGS: 245 15:51:55 -366.478918 0.700863 BFGS: 246 15:51:55 -366.485277 0.602489 BFGS: 247 15:51:55 -366.492584 0.602969 BFGS: 248 15:51:56 -366.499796 0.647904 BFGS: 249 15:51:56 -366.503695 0.632326 BFGS: 250 15:51:56 -366.508969 0.674504 BFGS: 251 15:51:56 -366.512470 0.601965 BFGS: 252 15:51:56 -366.516683 0.695205 BFGS: 253 15:51:56 -366.519086 0.761226 BFGS: 254 15:51:56 -366.521768 0.852406 BFGS: 255 15:51:56 -366.523930 0.938119 BFGS: 256 15:51:56 -366.525485 0.981845 BFGS: 257 15:51:56 -366.526434 1.006323 BFGS: 258 15:51:57 -366.527059 0.991782 BFGS: 259 15:51:57 -366.527431 0.982409 BFGS: 260 15:51:57 -366.527651 0.955279 BFGS: 261 15:51:57 -366.527785 0.938869 BFGS: 262 15:51:57 -366.527857 0.922203 BFGS: 263 15:51:58 -366.527901 0.913757 BFGS: 264 15:51:58 -366.527925 0.908553 BFGS: 265 15:51:58 -366.527940 0.907225 BFGS: 266 15:51:58 -366.527948 0.907463 BFGS: 267 15:51:59 -366.527955 0.908937 BFGS: 268 15:51:59 -366.527958 0.910077 BFGS: 269 15:51:59 -366.527960 0.910918 BFGS: 270 15:51:59 -366.527962 0.911006 BFGS: 271 15:51:59 -366.527962 0.910695 BFGS: 272 15:52:00 -366.527962 0.910362 BFGS: 273 15:52:00 -366.527963 0.909802 BFGS: 274 15:52:00 -366.527963 0.909707 BFGS: 275 15:52:00 -366.527963 0.909536 BFGS: 276 15:52:00 -366.527963 0.909541 BFGS: 277 15:52:01 -366.527963 0.909566 BFGS: 278 15:52:01 -366.527963 0.909604 BFGS: 279 15:52:01 -366.527963 0.909675 BFGS: 280 15:52:01 -366.527963 0.909788 BFGS: 281 15:52:02 -366.527963 0.909973 BFGS: 282 15:52:02 -366.527965 0.910270 BFGS: 283 15:52:02 -366.527968 0.910747 BFGS: 284 15:52:02 -366.527976 0.911506 BFGS: 285 15:52:03 -366.527997 0.912696 BFGS: 286 15:52:03 -366.528051 0.914521 BFGS: 287 15:52:03 -366.528195 0.917213 BFGS: 288 15:52:04 -366.528570 0.920873 BFGS: 289 15:52:04 -366.529547 0.924957 BFGS: 290 15:52:04 -366.532092 0.926718 BFGS: 291 15:52:04 -366.538569 0.918911 BFGS: 292 15:52:04 -366.553482 0.877460 BFGS: 293 15:52:05 -366.587887 0.899252 BFGS: 294 15:52:05 -366.638001 0.795960 BFGS: 295 15:52:05 -366.676505 0.635425 BFGS: 296 15:52:05 -366.706045 0.407994 BFGS: 297 15:52:05 -366.722665 0.106412 BFGS: 298 15:52:06 -366.723903 0.017418 BFGS: 299 15:52:06 -366.723996 0.003768 BFGS: 300 15:52:06 -366.724004 0.001108 BFGS: 301 15:52:06 -366.724004 0.000203 BFGS: 302 15:52:06 -366.724004 0.000038 BFGS: 303 15:52:06 -366.724004 0.000008 BFGS: 304 15:52:06 -366.724004 0.000001 BFGS: 305 15:52:06 -366.724004 0.000000 BFGS: 306 15:52:06 -366.724004 0.000000 BFGS: 307 15:52:06 -366.724004 0.000000 BFGS: 308 15:52:07 -366.724004 0.000000 Minimization converged after 308 steps. Maximum force component: 8.332927262910662e-09 eV/Angstrom Maximum stress component: 1.2778560273028895e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.50574343e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.41238858e-52 5.00000000e-01] [7.18596366e-01 1.50540105e-03 0.00000000e+00] [2.81403634e-01 9.98494599e-01 5.69350982e-32] [7.81403634e-01 5.01505401e-01 0.00000000e+00] [2.18596366e-01 4.98494599e-01 5.41291268e-32] [8.88302178e-01 7.98239197e-01 0.00000000e+00] [1.11697822e-01 2.01760803e-01 0.00000000e+00] [6.11697822e-01 2.98239197e-01 1.87968788e-35] [3.88302178e-01 7.01760803e-01 4.09221887e-34] [6.54707810e-01 6.90744562e-01 5.82347194e-36] [3.45292190e-01 3.09255438e-01 2.35557797e-36] [8.45292190e-01 1.90744562e-01 4.56725724e-36] [1.54707810e-01 8.09255438e-01 0.00000000e+00] [8.14274398e-01 6.59785857e-01 5.00000000e-01] [1.85725602e-01 3.40214143e-01 5.00000000e-01] [6.85725602e-01 1.59785857e-01 5.00000000e-01] [3.14274398e-01 8.40214143e-01 5.00000000e-01] [8.07512386e-01 9.02069036e-01 5.00000000e-01] [1.92487614e-01 9.79309640e-02 5.00000000e-01] [6.92487614e-01 4.02069036e-01 5.00000000e-01] [3.07512386e-01 5.97930964e-01 5.00000000e-01] [5.75004026e-01 7.92211199e-01 5.00000000e-01] [4.24995974e-01 2.07788801e-01 5.00000000e-01] [9.24995974e-01 2.92211199e-01 5.00000000e-01] [7.50040259e-02 7.07788801e-01 5.00000000e-01] [5.00295099e-01 8.88475811e-01 1.19316522e-35] [4.99704901e-01 1.11524189e-01 0.00000000e+00] [9.99704901e-01 3.88475811e-01 9.07676072e-36] [2.95099377e-04 6.11524189e-01 0.00000000e+00] [5.69582495e-01 5.86430905e-01 5.00000000e-01] [4.30417505e-01 4.13569095e-01 5.00000000e-01] [9.30417505e-01 8.64309046e-02 5.00000000e-01] [6.95824951e-02 9.13569095e-01 5.00000000e-01]] cellpar = Cell([[8.875232850352175, -2.6229686250090845e-35, 0.0], [-2.3831590916331052e-35, 11.079329122427536, 0.0], [0.0, 0.0, 3.930057054480627]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.26052547e-09 1.07576336e-09 0.00000000e+00] [-1.26052547e-09 -1.07576336e-09 0.00000000e+00] [-1.26052547e-09 1.07576336e-09 0.00000000e+00] [ 1.26052547e-09 -1.07576336e-09 0.00000000e+00] [-1.65359143e-09 1.99299087e-09 0.00000000e+00] [ 1.65359143e-09 -1.99299087e-09 0.00000000e+00] [ 1.65359143e-09 1.99299087e-09 0.00000000e+00] [-1.65359143e-09 -1.99299087e-09 0.00000000e+00] [ 1.12108189e-09 -6.34126588e-09 0.00000000e+00] [-1.12108189e-09 6.34126588e-09 0.00000000e+00] [-1.12108189e-09 -6.34126588e-09 0.00000000e+00] [ 1.12108189e-09 6.34126588e-09 0.00000000e+00] [ 8.33292726e-09 2.29444915e-09 0.00000000e+00] [-8.33292726e-09 -2.29444915e-09 0.00000000e+00] [-8.33292726e-09 2.29444915e-09 0.00000000e+00] [ 8.33292726e-09 -2.29444915e-09 0.00000000e+00] [-2.71709890e-09 4.11838865e-10 0.00000000e+00] [ 2.71709890e-09 -4.11838865e-10 0.00000000e+00] [ 2.71709890e-09 4.11838865e-10 0.00000000e+00] [-2.71709890e-09 -4.11838865e-10 0.00000000e+00] [-5.53901320e-09 4.98420674e-09 0.00000000e+00] [ 5.53901320e-09 -4.98420674e-09 0.00000000e+00] [ 5.53901320e-09 4.98420674e-09 0.00000000e+00] [-5.53901320e-09 -4.98420674e-09 0.00000000e+00] [-2.08981713e-09 5.22505141e-09 0.00000000e+00] [ 2.08981713e-09 -5.22505141e-09 0.00000000e+00] [ 2.08981713e-09 5.22505141e-09 0.00000000e+00] [-2.08981713e-09 -5.22505141e-09 0.00000000e+00] [ 6.96930644e-10 5.25599361e-09 0.00000000e+00] [-6.96930644e-10 -5.25599361e-09 0.00000000e+00] [-6.96930644e-10 5.25599361e-09 0.00000000e+00] [ 6.96930644e-10 -5.25599361e-09 0.00000000e+00]] stress = [ 1.27785603e-10 9.20637113e-11 -1.58553790e-11 0.00000000e+00 0.00000000e+00 3.20898144e-32] energy per atom = -10.18677789351509 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0