element(s): ['Al', 'V'] AFLOW prototype label: A23B4_hP54_194_fh3k_ah Parameter names: ['a', 'c/a', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6938', '2.2159141', '0.11445006', '0.87405923', '0.21884376', '0.21089361', '0.97059118', '0.12531853', '0.38376743', '0.45776658', '0.83409073'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V'] representative atom coordinates = [[0.33333333 0.66666667 0.11445006] [0.87405923 0.74811846 0.25 ] [0.21089361 0.42178722 0.97059118] [0.12531853 0.25063706 0.38376743] [0.45776658 0.91553316 0.83409073] [0. 0. 0. ] [0.21884376 0.43768752 0.25 ]] spacegroup = 194 cell = [[7.6938, 0, 0], [-3.8469, 6.6630262516367, 0], [0, 0, 17.0488]] ========================================= Step Time Energy fmax BFGS: 0 12:44:32 -711.241406 46.724082 BFGS: 1 12:44:32 -718.818874 11.259002 BFGS: 2 12:44:32 -720.635342 11.203790 BFGS: 3 12:44:32 -722.411465 11.151716 BFGS: 4 12:44:32 -723.985626 11.061593 BFGS: 5 12:44:32 -725.556224 10.968588 BFGS: 6 12:44:32 -727.125698 10.871992 BFGS: 7 12:44:32 -728.688951 10.772425 BFGS: 8 12:44:33 -730.244319 10.670125 BFGS: 9 12:44:33 -731.789218 10.572422 BFGS: 10 12:44:33 -733.319565 10.466344 BFGS: 11 12:44:33 -734.838123 10.358970 BFGS: 12 12:44:33 -736.343105 10.254457 BFGS: 13 12:44:33 -737.833716 10.147066 BFGS: 14 12:44:33 -739.313191 10.039581 BFGS: 15 12:44:34 -740.783148 9.932580 BFGS: 16 12:44:34 -742.246163 9.826127 BFGS: 17 12:44:34 -743.702289 9.720384 BFGS: 18 12:44:34 -745.154426 9.614969 BFGS: 19 12:44:34 -746.604255 9.787625 BFGS: 20 12:44:35 -748.053195 10.408882 BFGS: 21 12:44:35 -749.502182 11.030233 BFGS: 22 12:44:36 -750.952060 11.652773 BFGS: 23 12:44:36 -752.401849 12.269066 BFGS: 24 12:44:36 -753.854518 12.893489 BFGS: 25 12:44:37 -755.308686 13.521333 BFGS: 26 12:44:37 -756.764833 14.158836 BFGS: 27 12:44:37 -758.223190 14.803255 BFGS: 28 12:44:37 -759.684199 15.453464 BFGS: 29 12:44:37 -761.148204 16.109731 BFGS: 30 12:44:37 -762.614068 16.770073 BFGS: 31 12:44:37 -764.083945 17.432743 BFGS: 32 12:44:37 -765.556863 18.094480 BFGS: 33 12:44:38 -767.041837 18.775040 BFGS: 34 12:44:38 -768.529570 19.445299 BFGS: 35 12:44:38 -770.025097 20.113569 BFGS: 36 12:44:38 -771.529258 20.781875 BFGS: 37 12:44:38 -773.044419 21.447367 BFGS: 38 12:44:38 -774.569629 22.105154 BFGS: 39 12:44:39 -776.110988 22.763412 BFGS: 40 12:44:39 -777.675704 23.437176 BFGS: 41 12:44:40 -779.254516 24.086367 BFGS: 42 12:44:40 -780.856144 24.731114 BFGS: 43 12:44:40 -782.477731 25.349407 BFGS: 44 12:44:40 -784.130729 25.964490 BFGS: 45 12:44:41 -785.812716 26.572932 BFGS: 46 12:44:41 -787.530114 27.163902 BFGS: 47 12:44:41 -789.250278 27.731364 BFGS: 48 12:44:41 -790.954538 28.264560 BFGS: 49 12:44:42 -792.645339 28.757554 BFGS: 50 12:44:42 -794.322708 29.218015 BFGS: 51 12:44:42 -795.987685 29.644099 BFGS: 52 12:44:42 -797.641084 30.036173 BFGS: 53 12:44:43 -799.285744 30.393481 BFGS: 54 12:44:43 -800.918061 30.712030 BFGS: 55 12:44:43 -802.542157 30.992110 BFGS: 56 12:44:44 -804.153641 31.237148 BFGS: 57 12:44:44 -805.756046 31.445693 BFGS: 58 12:44:44 -807.346989 31.623063 BFGS: 59 12:44:44 -808.928410 31.758034 BFGS: 60 12:44:44 -810.498183 31.865752 BFGS: 61 12:44:44 -812.058270 31.928765 BFGS: 62 12:44:45 -813.606213 31.970180 BFGS: 63 12:44:45 -815.144629 31.967193 BFGS: 64 12:44:45 -816.668515 31.950440 BFGS: 65 12:44:45 -818.184081 31.879665 BFGS: 66 12:44:46 -819.681678 31.815220 BFGS: 67 12:44:46 -821.174440 31.674368 BFGS: 68 12:44:46 -822.644594 31.572469 BFGS: 69 12:44:46 -824.113901 31.370605 BFGS: 70 12:44:46 -825.559597 31.221558 BFGS: 71 12:44:46 -827.001357 30.990058 BFGS: 72 12:44:47 -828.424611 30.779910 BFGS: 73 12:44:47 -829.838680 30.521263 BFGS: 74 12:44:47 -831.239238 30.269326 BFGS: 75 12:44:47 -832.630844 29.987640 BFGS: 76 12:44:47 -834.009919 29.706468 BFGS: 77 12:44:48 -835.381118 29.401455 BFGS: 78 12:44:48 -836.740931 29.096357 BFGS: 79 12:44:48 -838.093073 28.773979 BFGS: 80 12:44:48 -839.435012 28.451158 BFGS: 81 12:44:48 -840.769541 28.115953 BFGS: 82 12:44:48 -842.094822 27.781564 BFGS: 83 12:44:48 -843.413504 27.442716 BFGS: 84 12:44:49 -844.720278 27.103964 BFGS: 85 12:44:49 -846.021679 26.756085 BFGS: 86 12:44:49 -847.310020 26.417978 BFGS: 87 12:44:49 -848.590542 26.071441 BFGS: 88 12:44:50 -849.857525 25.741070 BFGS: 89 12:44:50 -851.112899 25.411690 BFGS: 90 12:44:50 -852.348934 25.094323 BFGS: 91 12:44:50 -853.571421 24.777472 BFGS: 92 12:44:51 -854.770242 24.482428 BFGS: 93 12:44:51 -855.950805 24.186975 BFGS: 94 12:44:51 -857.102967 23.918390 BFGS: 95 12:44:52 -858.235543 23.643335 BFGS: 96 12:44:52 -859.337882 23.403844 BFGS: 97 12:44:53 -860.419340 23.150436 BFGS: 98 12:44:53 -861.468855 22.942601 BFGS: 99 12:44:53 -862.501671 22.701972 BFGS: 100 12:44:54 -863.500973 22.523010 BFGS: 101 12:44:54 -864.491679 22.279991 BFGS: 102 12:44:54 -865.444660 22.127104 BFGS: 103 12:44:55 -866.396774 21.892872 BFGS: 104 12:44:55 -867.311498 21.749447 BFGS: 105 12:44:55 -868.227657 21.531650 BFGS: 106 12:44:55 -869.110771 21.447075 BFGS: 107 12:44:56 -869.991758 21.788820 BFGS: 108 12:44:56 -870.846163 22.116302 BFGS: 109 12:44:56 -871.695667 22.460311 BFGS: 110 12:44:56 -872.520457 22.785470 BFGS: 111 12:44:57 -873.338104 23.134538 BFGS: 112 12:44:57 -874.128918 23.465600 BFGS: 113 12:44:58 -874.909738 23.823433 BFGS: 114 12:44:58 -875.660475 24.154124 BFGS: 115 12:44:58 -876.397074 24.521011 BFGS: 116 12:44:58 -877.100573 24.851600 BFGS: 117 12:44:59 -877.784712 25.222697 BFGS: 118 12:44:59 -878.433845 25.559653 BFGS: 119 12:44:59 -879.059430 25.927549 BFGS: 120 12:45:00 -879.650613 26.262164 BFGS: 121 12:45:00 -880.219922 26.619488 BFGS: 122 12:45:01 -880.763987 26.939760 BFGS: 123 12:45:01 -881.303689 27.251239 BFGS: 124 12:45:01 -881.846764 27.534659 BFGS: 125 12:45:02 -882.443700 27.774471 BFGS: 126 12:45:02 -883.119044 27.961310 BFGS: 127 12:45:02 -884.031292 27.983681 BFGS: 128 12:45:03 -885.240107 27.865296 BFGS: 129 12:45:03 -887.464143 27.069071 BFGS: 130 12:45:03 -889.309882 26.126847 BFGS: 131 12:45:04 -890.898455 25.368187 BFGS: 132 12:45:04 -892.410591 24.557918 BFGS: 133 12:45:05 -893.851510 23.826010 BFGS: 134 12:45:05 -895.209727 23.091326 BFGS: 135 12:45:05 -896.498495 22.395288 BFGS: 136 12:45:05 -897.713325 21.709988 BFGS: 137 12:45:05 -898.863234 21.047676 BFGS: 138 12:45:06 -899.950386 20.448547 BFGS: 139 12:45:06 -900.980222 20.456688 BFGS: 140 12:45:06 -901.956009 20.455307 BFGS: 141 12:45:07 -902.880805 20.445007 BFGS: 142 12:45:07 -903.757516 20.427956 BFGS: 143 12:45:07 -904.589559 20.405676 BFGS: 144 12:45:07 -905.378322 20.377679 BFGS: 145 12:45:08 -906.126170 20.344688 BFGS: 146 12:45:08 -906.835222 20.308262 BFGS: 147 12:45:08 -907.507555 20.268037 BFGS: 148 12:45:09 -908.145387 20.226112 BFGS: 149 12:45:09 -908.749483 20.181596 BFGS: 150 12:45:09 -909.321626 20.135605 BFGS: 151 12:45:10 -909.863796 20.088051 BFGS: 152 12:45:10 -910.377123 20.039297 BFGS: 153 12:45:10 -910.862926 19.989557 BFGS: 154 12:45:11 -911.322594 19.939053 BFGS: 155 12:45:11 -911.757494 19.888060 BFGS: 156 12:45:11 -912.168995 19.836818 BFGS: 157 12:45:12 -912.558478 19.784611 BFGS: 158 12:45:12 -912.927178 19.733245 BFGS: 159 12:45:12 -913.276366 19.681666 BFGS: 160 12:45:13 -913.607192 19.631179 BFGS: 161 12:45:13 -913.920591 19.581189 BFGS: 162 12:45:13 -914.217885 19.532498 BFGS: 163 12:45:13 -914.500089 19.484858 BFGS: 164 12:45:14 -914.768528 19.438416 BFGS: 165 12:45:14 -915.023633 19.392947 BFGS: 166 12:45:14 -915.266636 19.349129 BFGS: 167 12:45:14 -915.498365 19.306810 BFGS: 168 12:45:14 -915.719894 19.266090 BFGS: 169 12:45:15 -915.931630 19.228032 BFGS: 170 12:45:15 -916.134385 19.190965 BFGS: 171 12:45:15 -916.328793 19.155731 BFGS: 172 12:45:15 -916.515406 19.122089 BFGS: 173 12:45:16 -916.694784 19.090212 BFGS: 174 12:45:16 -916.867421 19.060140 BFGS: 175 12:45:17 -917.033763 19.031875 BFGS: 176 12:45:17 -917.194250 19.003890 BFGS: 177 12:45:17 -917.349003 18.978660 BFGS: 178 12:45:18 -917.498659 18.955419 BFGS: 179 12:45:18 -917.643509 18.933892 BFGS: 180 12:45:18 -917.783655 18.913197 BFGS: 181 12:45:19 -917.919503 18.890232 BFGS: 182 12:45:19 -918.050950 18.872732 BFGS: 183 12:45:19 -918.178640 18.857135 BFGS: 184 12:45:19 -918.302611 18.843059 BFGS: 185 12:45:20 -918.422898 18.829960 BFGS: 186 12:45:20 -918.539745 18.818145 BFGS: 187 12:45:20 -918.653259 18.807355 BFGS: 188 12:45:20 -918.763562 18.797488 BFGS: 189 12:45:21 -918.870805 18.792654 BFGS: 190 12:45:21 -918.975093 18.784339 BFGS: 191 12:45:21 -919.076514 18.776568 BFGS: 192 12:45:22 -919.175172 18.769237 BFGS: 193 12:45:22 -919.271445 18.762195 BFGS: 194 12:45:22 -919.364844 18.756154 BFGS: 195 12:45:23 -919.456115 18.750151 BFGS: 196 12:45:23 -919.545184 18.747796 BFGS: 197 12:45:23 -919.632071 18.740424 BFGS: 198 12:45:23 -919.717205 18.732954 BFGS: 199 12:45:24 -919.800703 18.724002 BFGS: 200 12:45:24 -919.882957 18.713701 BFGS: 201 12:45:24 -919.964392 18.701658 BFGS: 202 12:45:25 -920.045456 18.687458 BFGS: 203 12:45:25 -920.126827 18.670521 BFGS: 204 12:45:25 -920.209295 18.650075 BFGS: 205 12:45:25 -920.293873 18.625199 BFGS: 206 12:45:26 -920.381839 18.594751 BFGS: 207 12:45:26 -920.474589 18.558310 BFGS: 208 12:45:26 -920.574231 18.512189 BFGS: 209 12:45:27 -920.683122 18.455066 BFGS: 210 12:45:27 -920.804187 18.384279 BFGS: 211 12:45:27 -920.939854 18.296417 BFGS: 212 12:45:27 -921.094654 18.187528 BFGS: 213 12:45:27 -921.273063 18.051953 BFGS: 214 12:45:28 -921.480758 17.882516 BFGS: 215 12:45:28 -921.722801 17.669275 BFGS: 216 12:45:28 -922.009449 17.399911 BFGS: 217 12:45:28 -922.351166 17.055670 BFGS: 218 12:45:29 -922.765417 16.603871 BFGS: 219 12:45:29 -923.276194 15.994373 BFGS: 220 12:45:29 -923.931571 15.121410 BFGS: 221 12:45:29 -924.829860 13.896792 BFGS: 222 12:45:29 -926.279412 12.754555 BFGS: 223 12:45:29 -927.875402 10.558317 BFGS: 224 12:45:30 -928.628559 9.387291 BFGS: 225 12:45:30 -929.195290 8.728021 BFGS: 226 12:45:30 -929.706646 8.275268 BFGS: 227 12:45:30 -930.191443 7.920507 BFGS: 228 12:45:30 -930.662523 7.606868 BFGS: 229 12:45:31 -931.123247 7.317854 BFGS: 230 12:45:31 -931.574837 7.040338 BFGS: 231 12:45:31 -932.016946 6.768332 BFGS: 232 12:45:31 -932.448493 6.497660 BFGS: 233 12:45:32 -932.867938 6.225878 BFGS: 234 12:45:32 -933.273512 5.951097 BFGS: 235 12:45:32 -933.663338 5.671954 BFGS: 236 12:45:32 -934.035891 5.588963 BFGS: 237 12:45:32 -934.388306 5.504478 BFGS: 238 12:45:32 -934.719972 5.418192 BFGS: 239 12:45:33 -935.029208 5.331543 BFGS: 240 12:45:33 -935.313148 5.240316 BFGS: 241 12:45:33 -935.572156 5.146293 BFGS: 242 12:45:33 -935.805110 5.049009 BFGS: 243 12:45:34 -936.011118 4.948042 BFGS: 244 12:45:34 -936.189684 4.842034 BFGS: 245 12:45:34 -936.340267 4.733216 BFGS: 246 12:45:35 -936.462897 4.618862 BFGS: 247 12:45:35 -936.558079 4.498481 BFGS: 248 12:45:35 -936.626778 4.370593 BFGS: 249 12:45:35 -936.671337 4.232074 BFGS: 250 12:45:36 -936.694501 4.116594 BFGS: 251 12:45:36 -936.706460 4.026141 BFGS: 252 12:45:36 -936.716492 3.931363 BFGS: 253 12:45:36 -936.724451 3.862041 BFGS: 254 12:45:37 -936.730567 3.825528 BFGS: 255 12:45:37 -936.733982 3.825772 BFGS: 256 12:45:37 -936.736372 3.839846 BFGS: 257 12:45:37 -936.738252 3.855676 BFGS: 258 12:45:37 -936.740153 3.870452 BFGS: 259 12:45:37 -936.741400 3.875049 BFGS: 260 12:45:38 -936.742037 3.872276 BFGS: 261 12:45:38 -936.742337 3.868289 BFGS: 262 12:45:38 -936.742471 3.865263 BFGS: 263 12:45:38 -936.742525 3.864209 BFGS: 264 12:45:39 -936.742549 3.863972 BFGS: 265 12:45:39 -936.742553 3.864458 BFGS: 266 12:45:39 -936.742563 3.866713 BFGS: 267 12:45:40 -936.742568 3.867519 BFGS: 268 12:45:40 -936.742590 3.870215 BFGS: 269 12:45:41 -936.742632 3.873372 BFGS: 270 12:45:41 -936.742755 3.879021 BFGS: 271 12:45:41 -936.743062 3.887546 BFGS: 272 12:45:41 -936.743879 3.901282 BFGS: 273 12:45:42 -936.746002 3.922570 BFGS: 274 12:45:43 -936.751559 3.955443 BFGS: 275 12:45:43 -936.766042 4.004099 BFGS: 276 12:45:43 -936.803688 4.071474 BFGS: 277 12:45:43 -936.900488 4.149530 BFGS: 278 12:45:44 -937.088609 4.183243 BFGS: 279 12:45:44 -937.360373 4.143074 BFGS: 280 12:45:44 -937.697679 4.430640 BFGS: 281 12:45:44 -938.049533 4.716442 BFGS: 282 12:45:45 -938.411675 4.839849 BFGS: 283 12:45:45 -938.778575 4.850431 BFGS: 284 12:45:45 -939.145348 4.761236 BFGS: 285 12:45:45 -939.505834 4.596799 BFGS: 286 12:45:45 -939.855570 4.358289 BFGS: 287 12:45:45 -940.187682 4.069671 BFGS: 288 12:45:46 -940.498562 3.718729 BFGS: 289 12:45:46 -940.782129 3.322241 BFGS: 290 12:45:46 -941.034193 2.886544 BFGS: 291 12:45:46 -941.250988 2.403420 BFGS: 292 12:45:47 -941.427842 1.880822 BFGS: 293 12:45:47 -941.560492 1.316572 BFGS: 294 12:45:47 -941.644516 0.709691 BFGS: 295 12:45:47 -941.674659 0.076460 BFGS: 296 12:45:47 -941.674848 0.054730 BFGS: 297 12:45:48 -941.674964 0.013967 BFGS: 298 12:45:48 -941.674969 0.006768 BFGS: 299 12:45:48 -941.674971 0.003504 BFGS: 300 12:45:48 -941.674971 0.001269 BFGS: 301 12:45:48 -941.674971 0.000305 BFGS: 302 12:45:48 -941.674971 0.000071 BFGS: 303 12:45:49 -941.674971 0.000009 BFGS: 304 12:45:49 -941.674971 0.000001 BFGS: 305 12:45:49 -941.674971 0.000000 BFGS: 306 12:45:50 -941.674971 0.000000 BFGS: 307 12:45:50 -941.674971 0.000000 Minimization converged after 307 steps. Maximum force component: 6.435946851353602e-09 eV/Angstrom Maximum stress component: 1.1363963732983451e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[3.33333330e-01 6.66666670e-01 1.03006718e-01] [6.66666663e-01 3.33333337e-01 6.03006718e-01] [6.66666663e-01 3.33333337e-01 8.96993282e-01] [3.33333330e-01 6.66666670e-01 3.96993282e-01] [7.76890989e-01 5.53781987e-01 2.50000000e-01] [4.46218013e-01 2.23109011e-01 2.50000000e-01] [7.76890989e-01 2.23109011e-01 2.50000000e-01] [2.23109005e-01 4.46218019e-01 7.50000000e-01] [5.53781981e-01 7.76890995e-01 7.50000000e-01] [2.23109005e-01 7.76890995e-01 7.50000000e-01] [2.17091083e-01 4.34182177e-01 9.79175229e-01] [5.65817823e-01 7.82908917e-01 9.79175229e-01] [2.17091083e-01 7.82908917e-01 9.79175229e-01] [7.82908910e-01 5.65817830e-01 4.79175229e-01] [4.34182170e-01 2.17091090e-01 4.79175229e-01] [7.82908910e-01 2.17091090e-01 4.79175229e-01] [4.34182170e-01 2.17091090e-01 2.08247711e-02] [7.82908910e-01 5.65817830e-01 2.08247711e-02] [7.82908910e-01 2.17091090e-01 2.08247711e-02] [5.65817823e-01 7.82908917e-01 5.20824771e-01] [2.17091083e-01 4.34182177e-01 5.20824771e-01] [2.17091083e-01 7.82908917e-01 5.20824771e-01] [1.35512077e-01 2.71024164e-01 3.90146288e-01] [7.28975836e-01 8.64487923e-01 3.90146288e-01] [1.35512077e-01 8.64487923e-01 3.90146288e-01] [8.64487916e-01 7.28975843e-01 8.90146288e-01] [2.71024157e-01 1.35512084e-01 8.90146288e-01] [8.64487916e-01 1.35512084e-01 8.90146288e-01] [2.71024157e-01 1.35512084e-01 6.09853712e-01] [8.64487916e-01 7.28975843e-01 6.09853712e-01] [8.64487916e-01 1.35512084e-01 6.09853712e-01] [7.28975836e-01 8.64487923e-01 1.09853712e-01] [1.35512077e-01 2.71024164e-01 1.09853712e-01] [1.35512077e-01 8.64487923e-01 1.09853712e-01] [4.58474881e-01 9.16949772e-01 8.64651167e-01] [8.30502282e-02 5.41525119e-01 8.64651167e-01] [4.58474881e-01 5.41525119e-01 8.64651167e-01] [5.41525112e-01 8.30502349e-02 3.64651167e-01] [9.16949765e-01 4.58474888e-01 3.64651167e-01] [5.41525112e-01 4.58474888e-01 3.64651167e-01] [9.16949765e-01 4.58474888e-01 1.35348833e-01] [5.41525112e-01 8.30502349e-02 1.35348833e-01] [5.41525112e-01 4.58474888e-01 1.35348833e-01] [8.30502282e-02 5.41525119e-01 6.35348833e-01] [4.58474881e-01 9.16949772e-01 6.35348833e-01] [4.58474881e-01 5.41525119e-01 6.35348833e-01] [9.99999997e-01 3.33333301e-09 1.30240606e-17] [9.99999997e-01 3.33333301e-09 5.00000000e-01] [1.96333036e-01 3.92666082e-01 2.50000000e-01] [6.07333918e-01 8.03666964e-01 2.50000000e-01] [1.96333036e-01 8.03666964e-01 2.50000000e-01] [8.03666958e-01 6.07333925e-01 7.50000000e-01] [3.92666075e-01 1.96333042e-01 7.50000000e-01] [8.03666958e-01 1.96333042e-01 7.50000000e-01]] cellpar = Cell([[6.7772289657981215, -1.7662784455464642e-17, -2.4889086424153834e-36], [-3.3886144828990608, 5.869252451644912, 7.791519520634511e-36], [2.7351999724371227e-36, 3.593725524278025e-35, 17.1123180318342]]) forces = [[-1.23132357e-46 -1.61781186e-45 -7.70356859e-10] [ 1.25303695e-31 -2.17032366e-31 -7.70356859e-10] [ 2.17193071e-30 -6.75211804e-31 7.70356859e-10] [-8.91048496e-31 1.54334127e-30 7.70356859e-10] [-1.22799624e-24 3.84513022e-09 -8.99949246e-30] [-3.32998045e-09 -1.92256511e-09 -1.34992387e-29] [ 3.32998045e-09 -1.92256511e-09 -1.12493656e-29] [ 8.14405934e-25 -3.84513022e-09 1.79989849e-29] [ 3.32998045e-09 1.92256511e-09 1.79989849e-29] [-3.32998045e-09 1.92256511e-09 3.36751446e-45] [ 6.09548043e-26 2.59109209e-09 2.80091123e-09] [-2.24395158e-09 -1.29554605e-09 2.80091123e-09] [ 2.24395158e-09 -1.29554605e-09 2.80091123e-09] [ 3.21027612e-25 -2.59109209e-09 2.80091123e-09] [ 2.24395158e-09 1.29554605e-09 2.80091123e-09] [-2.24395158e-09 1.29554605e-09 2.80091123e-09] [ 2.24395158e-09 1.29554605e-09 -2.80091123e-09] [-6.09548043e-26 -2.59109209e-09 -2.80091123e-09] [-2.24395158e-09 1.29554605e-09 -2.80091123e-09] [-2.24395158e-09 -1.29554605e-09 -2.80091123e-09] [ 9.25626947e-26 2.59109209e-09 -2.80091123e-09] [ 2.24395158e-09 -1.29554605e-09 -2.80091123e-09] [-1.56678265e-25 -1.13758989e-09 6.43594685e-09] [ 9.85181743e-10 5.68794945e-10 6.43594685e-09] [-9.85181743e-10 5.68794945e-10 6.43594685e-09] [-5.01168877e-26 1.13758989e-09 6.43594685e-09] [-9.85181743e-10 -5.68794945e-10 6.43594685e-09] [ 9.85181743e-10 -5.68794945e-10 6.43594685e-09] [-9.85181743e-10 -5.68794945e-10 -6.43594685e-09] [ 2.60075842e-25 1.13758989e-09 -6.43594685e-09] [ 9.85181743e-10 -5.68794945e-10 -6.43594685e-09] [ 9.85181743e-10 5.68794945e-10 -6.43594685e-09] [ 5.01168877e-26 -1.13758989e-09 -6.43594685e-09] [-9.85181743e-10 5.68794945e-10 -6.43594685e-09] [-3.25348356e-25 1.27164376e-09 -3.43960141e-09] [-1.10127580e-09 -6.35821878e-10 -3.43960141e-09] [ 1.10127580e-09 -6.35821878e-10 -3.43960141e-09] [-4.08301150e-26 -1.27164376e-09 -3.43960141e-09] [ 1.10127580e-09 6.35821878e-10 -3.43960141e-09] [-1.10127580e-09 6.35821878e-10 -3.43960141e-09] [ 1.10127580e-09 6.35821878e-10 3.43960141e-09] [ 3.25348356e-25 -1.27164376e-09 3.43960141e-09] [-1.10127580e-09 6.35821878e-10 3.43960141e-09] [-1.10127580e-09 -6.35821878e-10 3.43960141e-09] [ 1.28423746e-25 1.27164376e-09 3.43960141e-09] [ 1.10127580e-09 -6.35821878e-10 3.43960141e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.34790489e-26 4.62136622e-10 5.15506638e-46] [-4.00222055e-10 -2.31068311e-10 -1.10773464e-46] [ 4.00222055e-10 -2.31068311e-10 -4.04733174e-46] [ 6.72758646e-26 -4.62136622e-10 -5.15506638e-46] [ 4.00222055e-10 2.31068311e-10 1.10773464e-46] [-4.00222055e-10 2.31068311e-10 4.04733174e-46]] stress = [ 1.13639637e-10 1.13639637e-10 -5.16255465e-12 -1.04724317e-32 -6.08074337e-47 -4.94820146e-26] energy per atom = -17.43842538836395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0