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 13:35:03 -270.105844 10.649153 BFGS: 1 13:35:04 -272.668025 10.565295 BFGS: 2 13:35:05 -274.611490 10.511272 BFGS: 3 13:35:06 -276.372088 10.464324 BFGS: 4 13:35:07 -278.045312 10.425486 BFGS: 5 13:35:09 -279.663945 10.386538 BFGS: 6 13:35:10 -281.243094 10.348860 BFGS: 7 13:35:11 -282.790981 10.312767 BFGS: 8 13:35:11 -284.312655 10.281104 BFGS: 9 13:35:12 -285.812729 10.248124 BFGS: 10 13:35:13 -287.292338 10.215865 BFGS: 11 13:35:14 -288.753720 10.185483 BFGS: 12 13:35:15 -290.198170 10.155196 BFGS: 13 13:35:16 -291.626540 10.124948 BFGS: 14 13:35:17 -293.040141 10.093633 BFGS: 15 13:35:18 -294.439551 10.064039 BFGS: 16 13:35:19 -295.826146 10.033064 BFGS: 17 13:35:20 -297.199350 10.000805 BFGS: 18 13:35:21 -298.559855 9.966264 BFGS: 19 13:35:22 -299.907760 9.930742 BFGS: 20 13:35:23 -301.243516 9.894312 BFGS: 21 13:35:24 -302.567229 9.856279 BFGS: 22 13:35:25 -303.879185 9.819386 BFGS: 23 13:35:26 -305.178814 9.780125 BFGS: 24 13:35:27 -306.467131 9.743186 BFGS: 25 13:35:28 -307.743043 9.700233 BFGS: 26 13:35:29 -309.007783 9.655896 BFGS: 27 13:35:30 -310.261137 9.610638 BFGS: 28 13:35:31 -311.503228 9.563752 BFGS: 29 13:35:32 -312.733887 9.516621 BFGS: 30 13:35:33 -313.952707 9.466994 BFGS: 31 13:35:34 -315.159820 9.417802 BFGS: 32 13:35:35 -316.355182 9.367518 BFGS: 33 13:35:36 -317.538493 9.312939 BFGS: 34 13:35:37 -318.709043 9.255671 BFGS: 35 13:35:38 -319.866567 9.196604 BFGS: 36 13:35:39 -321.010754 9.137168 BFGS: 37 13:35:40 -322.141219 9.075405 BFGS: 38 13:35:40 -323.257402 9.010175 BFGS: 39 13:35:42 -324.358731 8.942840 BFGS: 40 13:35:42 -325.444939 8.873613 BFGS: 41 13:35:43 -326.515275 8.801397 BFGS: 42 13:35:44 -327.569101 8.726850 BFGS: 43 13:35:46 -328.606112 8.649739 BFGS: 44 13:35:47 -329.625696 8.569910 BFGS: 45 13:35:48 -330.627415 8.487206 BFGS: 46 13:35:48 -331.610887 8.402796 BFGS: 47 13:35:49 -332.575563 8.315212 BFGS: 48 13:35:50 -333.520979 8.223492 BFGS: 49 13:35:51 -334.446723 8.128843 BFGS: 50 13:35:52 -335.352576 8.030763 BFGS: 51 13:35:53 -336.238310 7.930615 BFGS: 52 13:35:54 -337.103651 7.825952 BFGS: 53 13:35:56 -337.948676 7.721191 BFGS: 54 13:35:56 -338.773106 7.611081 BFGS: 55 13:35:57 -339.577006 7.496978 BFGS: 56 13:35:58 -340.360569 7.380016 BFGS: 57 13:36:00 -341.123633 7.259130 BFGS: 58 13:36:01 -341.866481 7.134424 BFGS: 59 13:36:02 -342.588990 7.005862 BFGS: 60 13:36:03 -343.291258 6.878083 BFGS: 61 13:36:04 -343.973178 6.744912 BFGS: 62 13:36:05 -344.634455 6.610206 BFGS: 63 13:36:06 -345.275558 6.472685 BFGS: 64 13:36:07 -345.896532 6.337037 BFGS: 65 13:36:08 -346.496788 6.188296 BFGS: 66 13:36:10 -347.077116 6.036521 BFGS: 67 13:36:11 -347.637654 5.882797 BFGS: 68 13:36:12 -348.178474 5.724669 BFGS: 69 13:36:13 -348.699798 5.565650 BFGS: 70 13:36:14 -349.201774 5.401243 BFGS: 71 13:36:15 -349.684683 5.238291 BFGS: 72 13:36:16 -350.148587 5.069788 BFGS: 73 13:36:18 -350.593667 4.899007 BFGS: 74 13:36:19 -351.019963 4.724844 BFGS: 75 13:36:20 -351.428043 4.548966 BFGS: 76 13:36:21 -351.818039 4.371527 BFGS: 77 13:36:22 -352.190017 4.188127 BFGS: 78 13:36:24 -352.544381 4.004313 BFGS: 79 13:36:25 -352.881313 3.815871 BFGS: 80 13:36:26 -353.201043 3.627607 BFGS: 81 13:36:27 -353.503991 3.436556 BFGS: 82 13:36:28 -353.790355 3.245996 BFGS: 83 13:36:30 -354.060618 3.056531 BFGS: 84 13:36:31 -354.315085 2.864522 BFGS: 85 13:36:32 -354.554340 2.663137 BFGS: 86 13:36:34 -354.778509 2.470013 BFGS: 87 13:36:35 -354.988237 2.264007 BFGS: 88 13:36:36 -355.183788 2.070467 BFGS: 89 13:36:38 -355.365973 1.863638 BFGS: 90 13:36:39 -355.535248 1.666077 BFGS: 91 13:36:40 -355.692201 1.460098 BFGS: 92 13:36:41 -355.837577 1.260795 BFGS: 93 13:36:42 -355.972109 1.090445 BFGS: 94 13:36:43 -356.096769 1.266872 BFGS: 95 13:36:44 -356.212463 1.436317 BFGS: 96 13:36:46 -356.320255 1.599121 BFGS: 97 13:36:47 -356.421262 1.754800 BFGS: 98 13:36:48 -356.516713 1.902937 BFGS: 99 13:36:49 -356.607775 2.041197 BFGS: 100 13:36:51 -356.695918 2.167530 BFGS: 101 13:36:52 -356.782438 2.283444 BFGS: 102 13:36:53 -356.868872 2.385328 BFGS: 103 13:36:53 -356.956604 2.475145 BFGS: 104 13:36:55 -357.044278 2.542927 BFGS: 105 13:36:56 -357.127741 2.593166 BFGS: 106 13:36:57 -357.209113 2.621183 BFGS: 107 13:36:58 -357.289156 2.636393 BFGS: 108 13:36:59 -357.368813 2.630818 BFGS: 109 13:37:00 -357.448488 2.617874 BFGS: 110 13:37:01 -357.528418 2.588960 BFGS: 111 13:37:03 -357.608689 2.555364 BFGS: 112 13:37:04 -357.689410 2.508600 BFGS: 113 13:37:05 -357.770551 2.459300 BFGS: 114 13:37:07 -357.851923 2.398094 BFGS: 115 13:37:08 -357.933536 2.334943 BFGS: 116 13:37:09 -358.015040 2.263307 BFGS: 117 13:37:10 -358.096373 2.188633 BFGS: 118 13:37:11 -358.177432 2.108751 BFGS: 119 13:37:13 -358.257754 2.027120 BFGS: 120 13:37:13 -358.337414 1.941721 BFGS: 121 13:37:15 -358.416209 1.855012 BFGS: 122 13:37:17 -358.493881 1.827950 BFGS: 123 13:37:18 -358.570302 1.799988 BFGS: 124 13:37:19 -358.645396 1.768218 BFGS: 125 13:37:20 -358.718947 1.732874 BFGS: 126 13:37:21 -358.790895 1.694439 BFGS: 127 13:37:22 -358.861184 1.651325 BFGS: 128 13:37:24 -358.929593 1.607466 BFGS: 129 13:37:25 -358.996156 1.558217 BFGS: 130 13:37:26 -359.060624 1.512219 BFGS: 131 13:37:27 -359.123269 1.462555 BFGS: 132 13:37:28 -359.184086 1.411423 BFGS: 133 13:37:29 -359.243082 1.359781 BFGS: 134 13:37:30 -359.300335 1.308967 BFGS: 135 13:37:31 -359.355798 1.255947 BFGS: 136 13:37:32 -359.409741 1.201805 BFGS: 137 13:37:33 -359.461948 1.148015 BFGS: 138 13:37:34 -359.512679 1.093701 BFGS: 139 13:37:35 -359.562084 1.036329 BFGS: 140 13:37:36 -359.610142 0.981864 BFGS: 141 13:37:38 -359.657080 0.926891 BFGS: 142 13:37:39 -359.703099 0.871660 BFGS: 143 13:37:40 -359.748300 0.895263 BFGS: 144 13:37:41 -359.792863 0.957170 BFGS: 145 13:37:42 -359.836944 1.018201 BFGS: 146 13:37:43 -359.880784 1.080537 BFGS: 147 13:37:45 -359.924309 1.139062 BFGS: 148 13:37:46 -359.967814 1.197575 BFGS: 149 13:37:48 -360.011354 1.253817 BFGS: 150 13:37:49 -360.055179 1.309425 BFGS: 151 13:37:50 -360.099419 1.364318 BFGS: 152 13:37:52 -360.143301 1.415171 BFGS: 153 13:37:53 -360.186996 1.466421 BFGS: 154 13:37:54 -360.230436 1.512795 BFGS: 155 13:37:55 -360.273979 1.559046 BFGS: 156 13:37:56 -360.317562 1.604886 BFGS: 157 13:37:58 -360.361495 1.645663 BFGS: 158 13:37:59 -360.405847 1.686097 BFGS: 159 13:38:00 -360.450538 1.723097 BFGS: 160 13:38:01 -360.495898 1.760867 BFGS: 161 13:38:02 -360.541704 1.795137 BFGS: 162 13:38:04 -360.588112 1.828586 BFGS: 163 13:38:05 -360.634927 1.860225 BFGS: 164 13:38:06 -360.682312 1.890817 BFGS: 165 13:38:07 -360.730218 1.925997 BFGS: 166 13:38:08 -360.778449 1.953410 BFGS: 167 13:38:09 -360.827119 1.979526 BFGS: 168 13:38:11 -360.876080 2.006116 BFGS: 169 13:38:12 -360.925294 2.029888 BFGS: 170 13:38:13 -360.975082 2.052103 BFGS: 171 13:38:14 -361.028131 2.080176 BFGS: 172 13:38:15 -361.080046 2.108476 BFGS: 173 13:38:17 -361.147955 2.142052 BFGS: 174 13:38:18 -361.215340 2.173339 BFGS: 175 13:38:20 -361.282454 2.199951 BFGS: 176 13:38:21 -361.348013 2.221882 BFGS: 177 13:38:22 -361.410810 2.240826 BFGS: 178 13:38:24 -361.469115 2.249130 BFGS: 179 13:38:25 -361.523138 2.249352 BFGS: 180 13:38:26 -361.574195 2.242398 BFGS: 181 13:38:28 -361.624999 2.229394 BFGS: 182 13:38:29 -361.678194 2.209540 BFGS: 183 13:38:30 -361.735327 2.187410 BFGS: 184 13:38:31 -361.796566 2.159421 BFGS: 185 13:38:33 -361.862167 2.129397 BFGS: 186 13:38:34 -361.931607 2.090069 BFGS: 187 13:38:35 -362.005360 2.051137 BFGS: 188 13:38:36 -362.082174 2.001683 BFGS: 189 13:38:37 -362.162752 1.953413 BFGS: 190 13:38:39 -362.245613 1.894660 BFGS: 191 13:38:40 -362.331288 1.835294 BFGS: 192 13:38:41 -362.418835 1.826415 BFGS: 193 13:38:42 -362.508789 1.828569 BFGS: 194 13:38:43 -362.600331 1.821097 BFGS: 195 13:38:45 -362.693448 1.806595 BFGS: 196 13:38:46 -362.786976 1.779952 BFGS: 197 13:38:48 -362.880955 1.741034 BFGS: 198 13:38:49 -362.975611 1.689792 BFGS: 199 13:38:50 -363.071118 1.623386 BFGS: 200 13:38:51 -363.164376 1.538697 BFGS: 201 13:38:52 -363.257124 1.431821 BFGS: 202 13:38:53 -363.347176 1.296944 BFGS: 203 13:38:54 -363.434848 1.127699 BFGS: 204 13:38:56 -363.519403 0.901927 BFGS: 205 13:38:57 -363.600904 0.603044 BFGS: 206 13:38:58 -363.667864 0.461435 BFGS: 207 13:38:59 -363.722039 0.454602 BFGS: 208 13:39:00 -363.778412 0.572560 BFGS: 209 13:39:02 -363.841199 0.711219 BFGS: 210 13:39:03 -363.913119 0.835881 BFGS: 211 13:39:04 -363.993637 1.044913 BFGS: 212 13:39:05 -364.083250 1.251643 BFGS: 213 13:39:06 -364.182290 1.424561 BFGS: 214 13:39:07 -364.298455 1.594488 BFGS: 215 13:39:08 -364.433743 1.672102 BFGS: 216 13:39:09 -364.546638 1.669761 BFGS: 217 13:39:10 -364.652264 1.657677 BFGS: 218 13:39:11 -364.752129 1.645522 BFGS: 219 13:39:12 -364.849335 1.630657 BFGS: 220 13:39:14 -364.942390 1.621407 BFGS: 221 13:39:15 -365.034651 1.605507 BFGS: 222 13:39:16 -365.124006 1.591418 BFGS: 223 13:39:17 -365.212958 1.574098 BFGS: 224 13:39:18 -365.299369 1.579330 BFGS: 225 13:39:19 -365.384936 1.574400 BFGS: 226 13:39:20 -365.468538 1.570230 BFGS: 227 13:39:22 -365.551021 1.558979 BFGS: 228 13:39:23 -365.632343 1.543816 BFGS: 229 13:39:24 -365.712749 1.514469 BFGS: 230 13:39:25 -365.791312 1.481347 BFGS: 231 13:39:26 -365.868169 1.438463 BFGS: 232 13:39:27 -365.941635 1.388182 BFGS: 233 13:39:28 -366.012428 1.328288 BFGS: 234 13:39:29 -366.078381 1.288840 BFGS: 235 13:39:30 -366.141584 1.238292 BFGS: 236 13:39:31 -366.199207 1.194703 BFGS: 237 13:39:32 -366.253467 1.132922 BFGS: 238 13:39:34 -366.300821 1.082937 BFGS: 239 13:39:35 -366.344145 1.011536 BFGS: 240 13:39:36 -366.380957 0.948342 BFGS: 241 13:39:37 -366.412226 0.865566 BFGS: 242 13:39:38 -366.437479 0.792301 BFGS: 243 13:39:39 -366.456318 0.774771 BFGS: 244 13:39:40 -366.470678 0.711912 BFGS: 245 13:39:41 -366.478918 0.700863 BFGS: 246 13:39:42 -366.485277 0.602489 BFGS: 247 13:39:43 -366.492584 0.602968 BFGS: 248 13:39:45 -366.499797 0.647904 BFGS: 249 13:39:45 -366.503695 0.632326 BFGS: 250 13:39:46 -366.508969 0.674504 BFGS: 251 13:39:47 -366.512471 0.601965 BFGS: 252 13:39:48 -366.516683 0.695205 BFGS: 253 13:39:50 -366.519086 0.761225 BFGS: 254 13:39:51 -366.521768 0.852406 BFGS: 255 13:39:52 -366.523930 0.938119 BFGS: 256 13:39:53 -366.525485 0.981844 BFGS: 257 13:39:54 -366.526434 1.006323 BFGS: 258 13:39:55 -366.527059 0.991782 BFGS: 259 13:39:56 -366.527431 0.982409 BFGS: 260 13:39:57 -366.527651 0.955279 BFGS: 261 13:39:58 -366.527785 0.938868 BFGS: 262 13:39:59 -366.527858 0.922203 BFGS: 263 13:40:00 -366.527901 0.913757 BFGS: 264 13:40:02 -366.527925 0.908553 BFGS: 265 13:40:03 -366.527940 0.907225 BFGS: 266 13:40:04 -366.527948 0.907462 BFGS: 267 13:40:05 -366.527955 0.908937 BFGS: 268 13:40:06 -366.527958 0.910077 BFGS: 269 13:40:07 -366.527961 0.910918 BFGS: 270 13:40:08 -366.527962 0.911006 BFGS: 271 13:40:09 -366.527962 0.910695 BFGS: 272 13:40:11 -366.527963 0.910362 BFGS: 273 13:40:12 -366.527963 0.909802 BFGS: 274 13:40:13 -366.527963 0.909707 BFGS: 275 13:40:14 -366.527963 0.909535 BFGS: 276 13:40:15 -366.527963 0.909541 BFGS: 277 13:40:17 -366.527963 0.909565 BFGS: 278 13:40:18 -366.527963 0.909604 BFGS: 279 13:40:19 -366.527963 0.909675 BFGS: 280 13:40:20 -366.527963 0.909787 BFGS: 281 13:40:21 -366.527963 0.909973 BFGS: 282 13:40:23 -366.527965 0.910270 BFGS: 283 13:40:23 -366.527968 0.910747 BFGS: 284 13:40:25 -366.527976 0.911505 BFGS: 285 13:40:26 -366.527997 0.912695 BFGS: 286 13:40:27 -366.528051 0.914521 BFGS: 287 13:40:28 -366.528195 0.917213 BFGS: 288 13:40:29 -366.528570 0.920873 BFGS: 289 13:40:30 -366.529547 0.924957 BFGS: 290 13:40:32 -366.532092 0.926718 BFGS: 291 13:40:33 -366.538569 0.918913 BFGS: 292 13:40:34 -366.553481 0.877456 BFGS: 293 13:40:35 -366.587886 0.899251 BFGS: 294 13:40:36 -366.638000 0.795964 BFGS: 295 13:40:37 -366.676504 0.635431 BFGS: 296 13:40:39 -366.706045 0.408001 BFGS: 297 13:40:40 -366.722665 0.106418 BFGS: 298 13:40:41 -366.723903 0.017418 BFGS: 299 13:40:43 -366.723996 0.003767 BFGS: 300 13:40:44 -366.724004 0.001108 BFGS: 301 13:40:45 -366.724004 0.000203 BFGS: 302 13:40:46 -366.724004 0.000038 BFGS: 303 13:40:47 -366.724004 0.000008 BFGS: 304 13:40:48 -366.724004 0.000001 BFGS: 305 13:40:49 -366.724004 0.000000 BFGS: 306 13:40:50 -366.724004 0.000000 BFGS: 307 13:40:51 -366.724004 0.000000 BFGS: 308 13:40:52 -366.724004 0.000000 Minimization converged after 308 steps. Maximum force component: 8.332937731126584e-09 eV/Angstrom Maximum stress component: 1.2778917430020564e-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] [7.52871715e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.18596366e-01 1.50540105e-03 3.09251789e-32] [2.81403634e-01 9.98494599e-01 0.00000000e+00] [7.81403634e-01 5.01505401e-01 1.75817193e-32] [2.18596366e-01 4.98494599e-01 0.00000000e+00] [8.88302178e-01 7.98239197e-01 4.56423500e-35] [1.11697822e-01 2.01760803e-01 0.00000000e+00] [6.11697822e-01 2.98239197e-01 2.54769517e-33] [3.88302178e-01 7.01760803e-01 0.00000000e+00] [6.54707810e-01 6.90744562e-01 0.00000000e+00] [3.45292190e-01 3.09255438e-01 2.10291348e-35] [8.45292190e-01 1.90744562e-01 0.00000000e+00] [1.54707810e-01 8.09255438e-01 9.95499469e-37] [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 2.80894981e-35] [4.99704901e-01 1.11524189e-01 0.00000000e+00] [9.99704901e-01 3.88475811e-01 3.78531336e-35] [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([[8.875232850352178, -1.0316902623622842e-35, 0.0], [-7.816182209592193e-36, 11.079329122427536, 0.0], [0.0, 0.0, 3.930057054480626]]) 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] [ 1.26056782e-09 1.07575934e-09 0.00000000e+00] [-1.26056782e-09 -1.07575934e-09 0.00000000e+00] [-1.26056782e-09 1.07575934e-09 0.00000000e+00] [ 1.26056782e-09 -1.07575934e-09 0.00000000e+00] [-1.65365082e-09 1.99293377e-09 0.00000000e+00] [ 1.65365082e-09 -1.99293377e-09 0.00000000e+00] [ 1.65365082e-09 1.99293377e-09 0.00000000e+00] [-1.65365082e-09 -1.99293377e-09 0.00000000e+00] [ 1.12111740e-09 -6.34127288e-09 0.00000000e+00] [-1.12111740e-09 6.34127288e-09 0.00000000e+00] [-1.12111740e-09 -6.34127288e-09 0.00000000e+00] [ 1.12111740e-09 6.34127288e-09 0.00000000e+00] [ 8.33293773e-09 2.29443116e-09 0.00000000e+00] [-8.33293773e-09 -2.29443116e-09 0.00000000e+00] [-8.33293773e-09 2.29443116e-09 0.00000000e+00] [ 8.33293773e-09 -2.29443116e-09 0.00000000e+00] [-2.71712571e-09 4.11883276e-10 0.00000000e+00] [ 2.71712571e-09 -4.11883276e-10 0.00000000e+00] [ 2.71712571e-09 4.11883276e-10 0.00000000e+00] [-2.71712571e-09 -4.11883276e-10 0.00000000e+00] [-5.53903910e-09 4.98424760e-09 0.00000000e+00] [ 5.53903910e-09 -4.98424760e-09 0.00000000e+00] [ 5.53903910e-09 4.98424760e-09 0.00000000e+00] [-5.53903910e-09 -4.98424760e-09 0.00000000e+00] [-2.08978857e-09 5.22507034e-09 0.00000000e+00] [ 2.08978857e-09 -5.22507034e-09 0.00000000e+00] [ 2.08978857e-09 5.22507034e-09 0.00000000e+00] [-2.08978857e-09 -5.22507034e-09 0.00000000e+00] [ 6.96999426e-10 5.25600921e-09 0.00000000e+00] [-6.96999426e-10 -5.25600921e-09 0.00000000e+00] [-6.96999426e-10 5.25600921e-09 0.00000000e+00] [ 6.96999426e-10 -5.25600921e-09 0.00000000e+00]] stress = [ 1.27789174e-10 9.20637981e-11 -1.58571786e-11 0.00000000e+00 0.00000000e+00 -1.10613024e-47] energy per atom = -10.186777893515089 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0