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 13:06:16 -711.241406 46.7241 BFGS: 1 13:06:16 -718.818874 11.2590 BFGS: 2 13:06:16 -720.635342 11.2038 BFGS: 3 13:06:16 -722.411465 11.1517 BFGS: 4 13:06:16 -723.985626 11.0616 BFGS: 5 13:06:16 -725.556224 10.9686 BFGS: 6 13:06:16 -727.125698 10.8720 BFGS: 7 13:06:16 -728.688951 10.7724 BFGS: 8 13:06:16 -730.244319 10.6701 BFGS: 9 13:06:16 -731.789218 10.5724 BFGS: 10 13:06:16 -733.319565 10.4663 BFGS: 11 13:06:16 -734.838123 10.3590 BFGS: 12 13:06:16 -736.343105 10.2545 BFGS: 13 13:06:16 -737.833716 10.1471 BFGS: 14 13:06:16 -739.313191 10.0396 BFGS: 15 13:06:16 -740.783148 9.9326 BFGS: 16 13:06:16 -742.246163 9.8261 BFGS: 17 13:06:16 -743.702289 9.7204 BFGS: 18 13:06:17 -745.154426 9.6150 BFGS: 19 13:06:17 -746.604255 9.7876 BFGS: 20 13:06:17 -748.053195 10.4089 BFGS: 21 13:06:17 -749.502182 11.0302 BFGS: 22 13:06:17 -750.952060 11.6528 BFGS: 23 13:06:17 -752.401849 12.2691 BFGS: 24 13:06:17 -753.854518 12.8935 BFGS: 25 13:06:17 -755.308686 13.5213 BFGS: 26 13:06:17 -756.764833 14.1588 BFGS: 27 13:06:17 -758.223190 14.8033 BFGS: 28 13:06:17 -759.684199 15.4535 BFGS: 29 13:06:17 -761.148204 16.1097 BFGS: 30 13:06:17 -762.614068 16.7701 BFGS: 31 13:06:18 -764.083945 17.4327 BFGS: 32 13:06:18 -765.556863 18.0945 BFGS: 33 13:06:18 -767.041837 18.7750 BFGS: 34 13:06:18 -768.529570 19.4453 BFGS: 35 13:06:18 -770.025097 20.1136 BFGS: 36 13:06:18 -771.529258 20.7819 BFGS: 37 13:06:18 -773.044419 21.4474 BFGS: 38 13:06:18 -774.569629 22.1052 BFGS: 39 13:06:18 -776.110988 22.7634 BFGS: 40 13:06:18 -777.675704 23.4372 BFGS: 41 13:06:18 -779.254516 24.0864 BFGS: 42 13:06:18 -780.856144 24.7311 BFGS: 43 13:06:18 -782.477731 25.3494 BFGS: 44 13:06:19 -784.130729 25.9645 BFGS: 45 13:06:19 -785.812716 26.5729 BFGS: 46 13:06:19 -787.530114 27.1639 BFGS: 47 13:06:19 -789.250278 27.7314 BFGS: 48 13:06:19 -790.954538 28.2646 BFGS: 49 13:06:19 -792.645339 28.7576 BFGS: 50 13:06:19 -794.322708 29.2180 BFGS: 51 13:06:19 -795.987685 29.6441 BFGS: 52 13:06:19 -797.641084 30.0362 BFGS: 53 13:06:19 -799.285744 30.3935 BFGS: 54 13:06:20 -800.918061 30.7120 BFGS: 55 13:06:20 -802.542157 30.9921 BFGS: 56 13:06:20 -804.153641 31.2371 BFGS: 57 13:06:20 -805.756046 31.4457 BFGS: 58 13:06:20 -807.346989 31.6231 BFGS: 59 13:06:20 -808.928410 31.7580 BFGS: 60 13:06:20 -810.498183 31.8658 BFGS: 61 13:06:21 -812.058270 31.9288 BFGS: 62 13:06:21 -813.606213 31.9702 BFGS: 63 13:06:21 -815.144629 31.9672 BFGS: 64 13:06:21 -816.668515 31.9504 BFGS: 65 13:06:21 -818.184081 31.8797 BFGS: 66 13:06:21 -819.681678 31.8152 BFGS: 67 13:06:22 -821.174440 31.6744 BFGS: 68 13:06:22 -822.644594 31.5725 BFGS: 69 13:06:22 -824.113901 31.3706 BFGS: 70 13:06:22 -825.559597 31.2216 BFGS: 71 13:06:22 -827.001357 30.9901 BFGS: 72 13:06:22 -828.424611 30.7799 BFGS: 73 13:06:23 -829.838680 30.5213 BFGS: 74 13:06:23 -831.239238 30.2693 BFGS: 75 13:06:23 -832.630844 29.9876 BFGS: 76 13:06:23 -834.009919 29.7065 BFGS: 77 13:06:23 -835.381118 29.4015 BFGS: 78 13:06:23 -836.740931 29.0964 BFGS: 79 13:06:24 -838.093073 28.7740 BFGS: 80 13:06:24 -839.435012 28.4512 BFGS: 81 13:06:24 -840.769541 28.1160 BFGS: 82 13:06:24 -842.094822 27.7816 BFGS: 83 13:06:24 -843.413504 27.4427 BFGS: 84 13:06:24 -844.720278 27.1040 BFGS: 85 13:06:24 -846.021679 26.7561 BFGS: 86 13:06:24 -847.310020 26.4180 BFGS: 87 13:06:24 -848.590542 26.0714 BFGS: 88 13:06:24 -849.857525 25.7411 BFGS: 89 13:06:24 -851.112899 25.4117 BFGS: 90 13:06:25 -852.348934 25.0943 BFGS: 91 13:06:25 -853.571421 24.7775 BFGS: 92 13:06:25 -854.770242 24.4824 BFGS: 93 13:06:25 -855.950805 24.1870 BFGS: 94 13:06:25 -857.102967 23.9184 BFGS: 95 13:06:25 -858.235543 23.6433 BFGS: 96 13:06:25 -859.337882 23.4038 BFGS: 97 13:06:25 -860.419340 23.1504 BFGS: 98 13:06:25 -861.468855 22.9426 BFGS: 99 13:06:25 -862.501671 22.7020 BFGS: 100 13:06:25 -863.500973 22.5230 BFGS: 101 13:06:25 -864.491679 22.2800 BFGS: 102 13:06:25 -865.444660 22.1271 BFGS: 103 13:06:26 -866.396774 21.8929 BFGS: 104 13:06:26 -867.311498 21.7494 BFGS: 105 13:06:26 -868.227657 21.5316 BFGS: 106 13:06:26 -869.110771 21.4471 BFGS: 107 13:06:26 -869.991758 21.7888 BFGS: 108 13:06:26 -870.846163 22.1163 BFGS: 109 13:06:26 -871.695667 22.4603 BFGS: 110 13:06:27 -872.520457 22.7855 BFGS: 111 13:06:27 -873.338104 23.1345 BFGS: 112 13:06:27 -874.128918 23.4656 BFGS: 113 13:06:27 -874.909738 23.8234 BFGS: 114 13:06:27 -875.660475 24.1541 BFGS: 115 13:06:27 -876.397074 24.5210 BFGS: 116 13:06:27 -877.100573 24.8516 BFGS: 117 13:06:27 -877.784712 25.2227 BFGS: 118 13:06:27 -878.433845 25.5597 BFGS: 119 13:06:27 -879.059430 25.9275 BFGS: 120 13:06:27 -879.650613 26.2622 BFGS: 121 13:06:27 -880.219922 26.6195 BFGS: 122 13:06:27 -880.763987 26.9398 BFGS: 123 13:06:27 -881.303689 27.2512 BFGS: 124 13:06:27 -881.846764 27.5347 BFGS: 125 13:06:27 -882.443700 27.7745 BFGS: 126 13:06:28 -883.119044 27.9613 BFGS: 127 13:06:28 -884.031292 27.9837 BFGS: 128 13:06:28 -885.240107 27.8653 BFGS: 129 13:06:28 -887.464143 27.0691 BFGS: 130 13:06:28 -889.309882 26.1268 BFGS: 131 13:06:28 -890.898455 25.3682 BFGS: 132 13:06:28 -892.410591 24.5579 BFGS: 133 13:06:28 -893.851510 23.8260 BFGS: 134 13:06:28 -895.209727 23.0913 BFGS: 135 13:06:28 -896.498495 22.3953 BFGS: 136 13:06:28 -897.713325 21.7100 BFGS: 137 13:06:28 -898.863234 21.0477 BFGS: 138 13:06:28 -899.950386 20.4485 BFGS: 139 13:06:28 -900.980222 20.4567 BFGS: 140 13:06:28 -901.956009 20.4553 BFGS: 141 13:06:28 -902.880805 20.4450 BFGS: 142 13:06:28 -903.757516 20.4280 BFGS: 143 13:06:28 -904.589559 20.4057 BFGS: 144 13:06:29 -905.378322 20.3777 BFGS: 145 13:06:29 -906.126170 20.3447 BFGS: 146 13:06:29 -906.835222 20.3083 BFGS: 147 13:06:29 -907.507555 20.2680 BFGS: 148 13:06:29 -908.145387 20.2261 BFGS: 149 13:06:29 -908.749483 20.1816 BFGS: 150 13:06:29 -909.321626 20.1356 BFGS: 151 13:06:29 -909.863796 20.0881 BFGS: 152 13:06:29 -910.377123 20.0393 BFGS: 153 13:06:29 -910.862926 19.9896 BFGS: 154 13:06:29 -911.322594 19.9391 BFGS: 155 13:06:29 -911.757494 19.8881 BFGS: 156 13:06:29 -912.168995 19.8368 BFGS: 157 13:06:29 -912.558478 19.7846 BFGS: 158 13:06:29 -912.927178 19.7332 BFGS: 159 13:06:29 -913.276366 19.6817 BFGS: 160 13:06:29 -913.607192 19.6312 BFGS: 161 13:06:29 -913.920591 19.5812 BFGS: 162 13:06:29 -914.217885 19.5325 BFGS: 163 13:06:30 -914.500089 19.4849 BFGS: 164 13:06:30 -914.768528 19.4384 BFGS: 165 13:06:30 -915.023633 19.3929 BFGS: 166 13:06:30 -915.266636 19.3491 BFGS: 167 13:06:30 -915.498365 19.3068 BFGS: 168 13:06:30 -915.719894 19.2661 BFGS: 169 13:06:30 -915.931630 19.2280 BFGS: 170 13:06:30 -916.134385 19.1910 BFGS: 171 13:06:30 -916.328793 19.1557 BFGS: 172 13:06:30 -916.515406 19.1221 BFGS: 173 13:06:30 -916.694784 19.0902 BFGS: 174 13:06:30 -916.867421 19.0601 BFGS: 175 13:06:30 -917.033763 19.0319 BFGS: 176 13:06:30 -917.194250 19.0039 BFGS: 177 13:06:30 -917.349003 18.9787 BFGS: 178 13:06:30 -917.498659 18.9554 BFGS: 179 13:06:30 -917.643509 18.9339 BFGS: 180 13:06:31 -917.783655 18.9132 BFGS: 181 13:06:31 -917.919503 18.8902 BFGS: 182 13:06:31 -918.050950 18.8727 BFGS: 183 13:06:31 -918.178640 18.8571 BFGS: 184 13:06:31 -918.302611 18.8431 BFGS: 185 13:06:31 -918.422898 18.8300 BFGS: 186 13:06:31 -918.539745 18.8181 BFGS: 187 13:06:31 -918.653259 18.8074 BFGS: 188 13:06:31 -918.763562 18.7975 BFGS: 189 13:06:31 -918.870805 18.7927 BFGS: 190 13:06:31 -918.975093 18.7843 BFGS: 191 13:06:31 -919.076514 18.7766 BFGS: 192 13:06:31 -919.175172 18.7692 BFGS: 193 13:06:32 -919.271445 18.7622 BFGS: 194 13:06:32 -919.364844 18.7562 BFGS: 195 13:06:32 -919.456115 18.7502 BFGS: 196 13:06:32 -919.545184 18.7478 BFGS: 197 13:06:32 -919.632071 18.7404 BFGS: 198 13:06:32 -919.717205 18.7330 BFGS: 199 13:06:32 -919.800703 18.7240 BFGS: 200 13:06:32 -919.882957 18.7137 BFGS: 201 13:06:33 -919.964392 18.7017 BFGS: 202 13:06:33 -920.045456 18.6875 BFGS: 203 13:06:33 -920.126827 18.6705 BFGS: 204 13:06:33 -920.209295 18.6501 BFGS: 205 13:06:33 -920.293873 18.6252 BFGS: 206 13:06:33 -920.381839 18.5948 BFGS: 207 13:06:33 -920.474589 18.5583 BFGS: 208 13:06:33 -920.574231 18.5122 BFGS: 209 13:06:33 -920.683122 18.4551 BFGS: 210 13:06:33 -920.804187 18.3843 BFGS: 211 13:06:34 -920.939854 18.2964 BFGS: 212 13:06:34 -921.094654 18.1875 BFGS: 213 13:06:34 -921.273063 18.0520 BFGS: 214 13:06:34 -921.480758 17.8825 BFGS: 215 13:06:34 -921.722801 17.6693 BFGS: 216 13:06:34 -922.009449 17.3999 BFGS: 217 13:06:34 -922.351166 17.0557 BFGS: 218 13:06:34 -922.765417 16.6039 BFGS: 219 13:06:34 -923.276194 15.9944 BFGS: 220 13:06:35 -923.931571 15.1214 BFGS: 221 13:06:35 -924.829860 13.8968 BFGS: 222 13:06:35 -926.279412 12.7546 BFGS: 223 13:06:35 -927.875402 10.5583 BFGS: 224 13:06:35 -928.628559 9.3873 BFGS: 225 13:06:35 -929.195290 8.7280 BFGS: 226 13:06:35 -929.706646 8.2753 BFGS: 227 13:06:35 -930.191443 7.9205 BFGS: 228 13:06:35 -930.662523 7.6069 BFGS: 229 13:06:36 -931.123247 7.3179 BFGS: 230 13:06:36 -931.574837 7.0403 BFGS: 231 13:06:36 -932.016946 6.7683 BFGS: 232 13:06:36 -932.448493 6.4977 BFGS: 233 13:06:36 -932.867938 6.2259 BFGS: 234 13:06:36 -933.273512 5.9511 BFGS: 235 13:06:36 -933.663338 5.6720 BFGS: 236 13:06:36 -934.035891 5.5890 BFGS: 237 13:06:36 -934.388306 5.5045 BFGS: 238 13:06:36 -934.719972 5.4182 BFGS: 239 13:06:37 -935.029208 5.3315 BFGS: 240 13:06:37 -935.313148 5.2403 BFGS: 241 13:06:37 -935.572156 5.1463 BFGS: 242 13:06:37 -935.805110 5.0490 BFGS: 243 13:06:37 -936.011118 4.9480 BFGS: 244 13:06:37 -936.189684 4.8420 BFGS: 245 13:06:37 -936.340267 4.7332 BFGS: 246 13:06:37 -936.462897 4.6189 BFGS: 247 13:06:37 -936.558079 4.4985 BFGS: 248 13:06:37 -936.626778 4.3706 BFGS: 249 13:06:38 -936.671337 4.2321 BFGS: 250 13:06:38 -936.694501 4.1166 BFGS: 251 13:06:38 -936.706460 4.0261 BFGS: 252 13:06:38 -936.716492 3.9314 BFGS: 253 13:06:38 -936.724451 3.8620 BFGS: 254 13:06:38 -936.730567 3.8255 BFGS: 255 13:06:38 -936.733982 3.8258 BFGS: 256 13:06:38 -936.736372 3.8398 BFGS: 257 13:06:38 -936.738252 3.8557 BFGS: 258 13:06:39 -936.740153 3.8705 BFGS: 259 13:06:39 -936.741400 3.8750 BFGS: 260 13:06:39 -936.742037 3.8723 BFGS: 261 13:06:39 -936.742337 3.8683 BFGS: 262 13:06:39 -936.742471 3.8653 BFGS: 263 13:06:39 -936.742525 3.8642 BFGS: 264 13:06:39 -936.742549 3.8640 BFGS: 265 13:06:39 -936.742553 3.8645 BFGS: 266 13:06:39 -936.742563 3.8667 BFGS: 267 13:06:39 -936.742568 3.8675 BFGS: 268 13:06:39 -936.742590 3.8702 BFGS: 269 13:06:40 -936.742632 3.8734 BFGS: 270 13:06:40 -936.742755 3.8790 BFGS: 271 13:06:40 -936.743062 3.8875 BFGS: 272 13:06:40 -936.743879 3.9013 BFGS: 273 13:06:40 -936.746002 3.9226 BFGS: 274 13:06:40 -936.751559 3.9554 BFGS: 275 13:06:40 -936.766042 4.0041 BFGS: 276 13:06:40 -936.803688 4.0715 BFGS: 277 13:06:40 -936.900488 4.1495 BFGS: 278 13:06:41 -937.088609 4.1832 BFGS: 279 13:06:41 -937.360373 4.1431 BFGS: 280 13:06:41 -937.697679 4.4306 BFGS: 281 13:06:41 -938.049533 4.7164 BFGS: 282 13:06:41 -938.411675 4.8398 BFGS: 283 13:06:41 -938.778575 4.8504 BFGS: 284 13:06:41 -939.145348 4.7612 BFGS: 285 13:06:41 -939.505834 4.5968 BFGS: 286 13:06:41 -939.855570 4.3583 BFGS: 287 13:06:41 -940.187682 4.0697 BFGS: 288 13:06:41 -940.498562 3.7187 BFGS: 289 13:06:41 -940.782129 3.3222 BFGS: 290 13:06:41 -941.034193 2.8865 BFGS: 291 13:06:41 -941.250988 2.4034 BFGS: 292 13:06:42 -941.427842 1.8808 BFGS: 293 13:06:42 -941.560492 1.3166 BFGS: 294 13:06:42 -941.644516 0.7097 BFGS: 295 13:06:42 -941.674659 0.0765 BFGS: 296 13:06:42 -941.674848 0.0547 BFGS: 297 13:06:42 -941.674964 0.0140 BFGS: 298 13:06:42 -941.674969 0.0068 BFGS: 299 13:06:42 -941.674971 0.0035 BFGS: 300 13:06:42 -941.674971 0.0013 BFGS: 301 13:06:42 -941.674971 0.0003 BFGS: 302 13:06:42 -941.674971 0.0001 BFGS: 303 13:06:43 -941.674971 0.0000 BFGS: 304 13:06:43 -941.674971 0.0000 BFGS: 305 13:06:43 -941.674971 0.0000 BFGS: 306 13:06:43 -941.674971 0.0000 BFGS: 307 13:06:43 -941.674971 0.0000 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