element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_hR3_166_a_c Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8457509', '4.1247073', '0.80279489'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.80279489]] spacegroup = 166 cell = [[3.8458, 0, 0], [-1.9229, 3.3305604978742, 0], [0, 0, 15.8626]] ========================================= Step Time Energy fmax BFGS: 0 14:21:05 -250.070706 26.673204 BFGS: 1 14:21:05 -250.007925 25.898714 BFGS: 2 14:21:05 -250.035178 25.103981 BFGS: 3 14:21:05 -250.141273 24.290451 BFGS: 4 14:21:05 -250.287917 23.545579 BFGS: 5 14:21:05 -250.437208 22.882712 BFGS: 6 14:21:05 -250.564044 22.289788 BFGS: 7 14:21:05 -250.652052 21.755925 BFGS: 8 14:21:05 -250.691861 21.271910 BFGS: 9 14:21:05 -250.678847 20.830091 BFGS: 10 14:21:05 -250.610354 19.608912 BFGS: 11 14:21:05 -250.746613 19.197702 BFGS: 12 14:21:05 -250.770632 18.825330 BFGS: 13 14:21:05 -250.701377 18.483560 BFGS: 14 14:21:05 -250.554747 18.166120 BFGS: 15 14:21:05 -250.343538 17.868402 BFGS: 16 14:21:06 -250.078033 17.586923 BFGS: 17 14:21:06 -249.766589 17.319013 BFGS: 18 14:21:06 -249.416246 17.062587 BFGS: 19 14:21:06 -249.033584 17.647392 BFGS: 20 14:21:06 -248.465849 16.544209 BFGS: 21 14:21:06 -248.056735 16.270928 BFGS: 22 14:21:06 -247.593434 16.009392 BFGS: 23 14:21:06 -247.088222 15.757527 BFGS: 24 14:21:06 -246.549965 15.513904 BFGS: 25 14:21:06 -245.985609 15.277393 BFGS: 26 14:21:06 -245.400570 15.047177 BFGS: 27 14:21:06 -244.799014 14.822613 BFGS: 28 14:21:06 -244.184295 14.603186 BFGS: 29 14:21:06 -243.558998 14.388510 BFGS: 30 14:21:06 -242.925313 14.178246 BFGS: 31 14:21:06 -242.284941 13.972119 BFGS: 32 14:21:06 -241.639205 13.769918 BFGS: 33 14:21:06 -240.989217 13.571454 BFGS: 34 14:21:06 -240.336124 13.376432 BFGS: 35 14:21:06 -239.680547 13.184839 BFGS: 36 14:21:06 -239.022918 12.996680 BFGS: 37 14:21:06 -238.363909 12.811712 BFGS: 38 14:21:06 -237.704014 12.629826 BFGS: 39 14:21:06 -237.043511 12.450941 BFGS: 40 14:21:06 -236.382843 12.274965 BFGS: 41 14:21:06 -235.722149 12.101829 BFGS: 42 14:21:06 -235.061740 11.931461 BFGS: 43 14:21:06 -234.401759 11.763798 BFGS: 44 14:21:06 -233.742403 10.792228 BFGS: 45 14:21:06 -233.178786 11.436426 BFGS: 46 14:21:06 -232.503245 10.445171 BFGS: 47 14:21:06 -231.906683 10.267718 BFGS: 48 14:21:06 -231.274464 10.094623 BFGS: 49 14:21:07 -230.617671 9.925292 BFGS: 50 14:21:07 -229.943622 9.759392 BFGS: 51 14:21:07 -229.257654 9.596680 BFGS: 52 14:21:07 -228.563782 9.436853 BFGS: 53 14:21:07 -227.864540 9.280083 BFGS: 54 14:21:07 -227.162134 9.126133 BFGS: 55 14:21:07 -226.458243 8.974910 BFGS: 56 14:21:07 -225.753972 8.826365 BFGS: 57 14:21:07 -225.050313 8.680424 BFGS: 58 14:21:07 -224.347877 8.402870 BFGS: 59 14:21:07 -223.657574 8.264169 BFGS: 60 14:21:07 -222.967138 8.258575 BFGS: 61 14:21:07 -222.268888 7.993532 BFGS: 62 14:21:07 -221.582702 7.861954 BFGS: 63 14:21:07 -220.898155 7.732648 BFGS: 64 14:21:07 -220.215979 7.605367 BFGS: 65 14:21:07 -219.535776 7.480496 BFGS: 66 14:21:07 -218.858185 7.357770 BFGS: 67 14:21:07 -218.183430 7.237147 BFGS: 68 14:21:07 -217.511830 7.118419 BFGS: 69 14:21:07 -216.843111 7.001905 BFGS: 70 14:21:07 -216.177593 6.887378 BFGS: 71 14:21:07 -215.515425 6.774794 BFGS: 72 14:21:07 -214.856627 6.663942 BFGS: 73 14:21:07 -214.201105 6.665132 BFGS: 74 14:21:07 -213.543255 6.447916 BFGS: 75 14:21:07 -212.895554 6.342826 BFGS: 76 14:21:08 -212.251063 6.239514 BFGS: 77 14:21:08 -211.609873 6.137939 BFGS: 78 14:21:08 -210.972004 6.038070 BFGS: 79 14:21:08 -210.337479 5.939875 BFGS: 80 14:21:08 -209.706311 5.843324 BFGS: 81 14:21:08 -209.078494 5.748387 BFGS: 82 14:21:08 -208.454044 5.655032 BFGS: 83 14:21:08 -207.832955 5.563229 BFGS: 84 14:21:08 -207.215236 5.472951 BFGS: 85 14:21:08 -206.600871 5.384169 BFGS: 86 14:21:08 -205.990056 5.296693 BFGS: 87 14:21:08 -205.382378 5.210829 BFGS: 88 14:21:08 -204.778025 5.126378 BFGS: 89 14:21:09 -204.176995 5.043315 BFGS: 90 14:21:09 -203.579271 4.961612 BFGS: 91 14:21:09 -202.984849 4.881245 BFGS: 92 14:21:09 -202.393709 4.802190 BFGS: 93 14:21:09 -201.805844 4.724421 BFGS: 94 14:21:09 -201.221256 4.730125 BFGS: 95 14:21:09 -200.633510 4.572225 BFGS: 96 14:21:09 -200.056984 4.498251 BFGS: 97 14:21:10 -199.483075 4.425137 BFGS: 98 14:21:10 -198.911880 4.353375 BFGS: 99 14:21:10 -198.343199 4.282850 BFGS: 100 14:21:10 -197.777457 4.213441 BFGS: 101 14:21:10 -197.214731 4.145132 BFGS: 102 14:21:10 -196.655072 4.151181 BFGS: 103 14:21:10 -196.091904 4.011299 BFGS: 104 14:21:10 -195.540910 3.946327 BFGS: 105 14:21:11 -194.991625 3.882309 BFGS: 106 14:21:11 -194.444710 3.888398 BFGS: 107 14:21:11 -193.892629 3.756643 BFGS: 108 14:21:11 -193.355225 3.695770 BFGS: 109 14:21:11 -192.818031 3.635683 BFGS: 110 14:21:11 -192.282686 3.576475 BFGS: 111 14:21:12 -191.749883 3.518166 BFGS: 112 14:21:12 -191.219863 3.460754 BFGS: 113 14:21:12 -190.692721 3.404232 BFGS: 114 14:21:12 -190.168427 3.348588 BFGS: 115 14:21:12 -189.647044 3.354368 BFGS: 116 14:21:13 -189.121209 3.239353 BFGS: 117 14:21:13 -188.610501 3.186559 BFGS: 118 14:21:13 -188.097724 3.018798 BFGS: 119 14:21:13 -187.601952 2.968686 BFGS: 120 14:21:13 -187.099405 2.918760 BFGS: 121 14:21:13 -186.596892 2.869413 BFGS: 122 14:21:13 -186.096333 2.820796 BFGS: 123 14:21:14 -185.598280 2.847802 BFGS: 124 14:21:14 -185.096225 2.725220 BFGS: 125 14:21:14 -184.608306 2.679062 BFGS: 126 14:21:14 -184.118532 2.633310 BFGS: 127 14:21:14 -183.630099 2.588179 BFGS: 128 14:21:14 -183.143985 2.543712 BFGS: 129 14:21:14 -182.660386 2.499923 BFGS: 130 14:21:14 -182.179419 2.456800 BFGS: 131 14:21:14 -181.701053 2.414336 BFGS: 132 14:21:14 -181.225278 2.374237 BFGS: 133 14:21:14 -180.752421 2.335327 BFGS: 134 14:21:14 -180.281894 2.297191 BFGS: 135 14:21:14 -179.813821 2.259646 BFGS: 136 14:21:14 -179.348268 2.222679 BFGS: 137 14:21:14 -178.885284 2.236873 BFGS: 138 14:21:14 -178.420561 2.016583 BFGS: 139 14:21:14 -177.983445 1.982298 BFGS: 140 14:21:14 -177.535570 1.948215 BFGS: 141 14:21:14 -177.085609 1.996947 BFGS: 142 14:21:14 -176.630238 1.881109 BFGS: 143 14:21:14 -176.186618 1.847937 BFGS: 144 14:21:14 -175.740394 1.815669 BFGS: 145 14:21:14 -175.294931 1.783875 BFGS: 146 14:21:14 -174.851294 1.752566 BFGS: 147 14:21:14 -174.409908 1.798569 BFGS: 148 14:21:14 -173.965180 1.691150 BFGS: 149 14:21:14 -173.531077 1.736290 BFGS: 150 14:21:14 -173.089938 1.631410 BFGS: 151 14:21:14 -172.657875 1.602217 BFGS: 152 14:21:14 -172.224188 1.573430 BFGS: 153 14:21:15 -171.791531 1.521397 BFGS: 154 14:21:15 -171.362806 1.493819 BFGS: 155 14:21:15 -170.935136 1.466657 BFGS: 156 14:21:15 -170.509349 1.439913 BFGS: 157 14:21:15 -170.086071 1.413582 BFGS: 158 14:21:15 -169.664687 1.387662 BFGS: 159 14:21:15 -169.245532 1.362143 BFGS: 160 14:21:15 -168.828658 1.337016 BFGS: 161 14:21:15 -168.414040 1.312276 BFGS: 162 14:21:15 -168.001652 1.287916 BFGS: 163 14:21:15 -167.591488 1.263931 BFGS: 164 14:21:15 -167.183521 1.240313 BFGS: 165 14:21:15 -166.777776 1.217055 BFGS: 166 14:21:15 -166.374172 1.194153 BFGS: 167 14:21:15 -165.972741 1.171601 BFGS: 168 14:21:15 -165.573450 1.149390 BFGS: 169 14:21:15 -165.176309 1.127516 BFGS: 170 14:21:15 -164.781253 1.105975 BFGS: 171 14:21:16 -164.388712 1.084665 BFGS: 172 14:21:16 -163.997819 1.063772 BFGS: 173 14:21:16 -163.609011 1.043196 BFGS: 174 14:21:16 -163.222273 1.022928 BFGS: 175 14:21:16 -162.837586 1.002964 BFGS: 176 14:21:16 -162.454925 0.983300 BFGS: 177 14:21:16 -162.074273 0.963930 BFGS: 178 14:21:16 -161.692416 0.815409 BFGS: 179 14:21:16 -161.327463 0.797034 BFGS: 180 14:21:17 -160.959482 0.778992 BFGS: 181 14:21:17 -160.591389 0.761255 BFGS: 182 14:21:17 -160.224420 0.743802 BFGS: 183 14:21:17 -159.859052 0.726622 BFGS: 184 14:21:17 -159.495487 0.709708 BFGS: 185 14:21:17 -159.133797 0.693055 BFGS: 186 14:21:17 -158.774032 0.676656 BFGS: 187 14:21:17 -158.416162 0.660509 BFGS: 188 14:21:17 -158.060212 0.644609 BFGS: 189 14:21:17 -157.706155 0.628953 BFGS: 190 14:21:17 -157.354334 0.613487 BFGS: 191 14:21:18 -157.004094 0.598304 BFGS: 192 14:21:18 -156.655696 0.583353 BFGS: 193 14:21:18 -156.309182 0.568627 BFGS: 194 14:21:18 -155.964492 0.554128 BFGS: 195 14:21:18 -155.621675 0.539846 BFGS: 196 14:21:18 -155.280671 0.525782 BFGS: 197 14:21:18 -154.941883 0.511645 BFGS: 198 14:21:18 -154.604485 0.498016 BFGS: 199 14:21:18 -154.268924 0.484594 BFGS: 200 14:21:18 -153.935190 0.471371 BFGS: 201 14:21:18 -153.603244 0.458351 BFGS: 202 14:21:18 -153.273107 0.445524 BFGS: 203 14:21:18 -152.944756 0.432892 BFGS: 204 14:21:18 -152.618185 0.420450 BFGS: 205 14:21:19 -152.293399 0.408194 BFGS: 206 14:21:19 -151.970379 0.396124 BFGS: 207 14:21:19 -151.649329 0.384124 BFGS: 208 14:21:19 -151.329885 0.372416 BFGS: 209 14:21:19 -151.012171 0.360888 BFGS: 210 14:21:19 -150.696215 0.349531 BFGS: 211 14:21:19 -150.382024 0.338345 BFGS: 212 14:21:19 -150.069579 0.327329 BFGS: 213 14:21:19 -149.758910 0.316478 BFGS: 214 14:21:19 -149.449997 0.305791 BFGS: 215 14:21:19 -149.142860 0.295266 BFGS: 216 14:21:19 -148.837489 0.284900 BFGS: 217 14:21:19 -148.533915 0.274690 BFGS: 218 14:21:19 -148.232107 0.264637 BFGS: 219 14:21:19 -147.932124 0.254734 BFGS: 220 14:21:19 -147.633943 0.244984 BFGS: 221 14:21:19 -147.337599 0.235384 BFGS: 222 14:21:19 -147.043106 0.225930 BFGS: 223 14:21:19 -146.750497 0.216622 BFGS: 224 14:21:19 -146.459794 0.207460 BFGS: 225 14:21:19 -146.171034 0.198441 BFGS: 226 14:21:19 -145.884280 0.189563 BFGS: 227 14:21:19 -145.599558 0.180828 BFGS: 228 14:21:19 -145.316971 0.172233 BFGS: 229 14:21:20 -145.036591 0.163779 BFGS: 230 14:21:20 -144.758539 0.155467 BFGS: 231 14:21:20 -144.482978 0.147297 BFGS: 232 14:21:20 -144.210110 0.139272 BFGS: 233 14:21:20 -143.940260 0.131397 BFGS: 234 14:21:20 -143.673884 0.123680 BFGS: 235 14:21:20 -143.411797 0.116134 BFGS: 236 14:21:21 -143.155528 0.108792 BFGS: 237 14:21:21 -142.908844 0.104873 BFGS: 238 14:21:21 -142.759359 0.108891 BFGS: 239 14:21:21 -142.558961 0.113919 BFGS: 240 14:21:21 -142.386274 0.117819 BFGS: 241 14:21:21 -142.241910 0.184405 BFGS: 242 14:21:21 -142.276411 0.180715 BFGS: 243 14:21:21 -142.313141 0.176868 BFGS: 244 14:21:21 -142.352020 0.172856 BFGS: 245 14:21:21 -142.392992 0.168672 BFGS: 246 14:21:21 -142.436003 0.164309 BFGS: 247 14:21:21 -142.481033 0.159767 BFGS: 248 14:21:21 -142.528063 0.155042 BFGS: 249 14:21:21 -142.577080 0.150132 BFGS: 250 14:21:21 -142.628070 0.145031 BFGS: 251 14:21:21 -142.681050 0.139739 BFGS: 252 14:21:21 -142.736027 0.134249 BFGS: 253 14:21:21 -142.793012 0.128556 BFGS: 254 14:21:21 -142.852053 0.122659 BFGS: 255 14:21:22 -142.913176 0.116547 BFGS: 256 14:21:22 -142.976445 0.110217 BFGS: 257 14:21:22 -143.041932 0.103660 BFGS: 258 14:21:22 -143.109718 0.096867 BFGS: 259 14:21:22 -143.179922 0.089830 BFGS: 260 14:21:22 -143.252681 0.082537 BFGS: 261 14:21:22 -143.328171 0.074971 BFGS: 262 14:21:22 -143.406633 0.067120 BFGS: 263 14:21:22 -143.488362 0.058959 BFGS: 264 14:21:22 -143.573786 0.050463 BFGS: 265 14:21:22 -143.663510 0.041593 BFGS: 266 14:21:22 -143.758475 0.032294 BFGS: 267 14:21:22 -143.860329 0.022471 BFGS: 268 14:21:23 -143.972672 0.011927 BFGS: 269 14:21:23 -144.079719 0.003585 BFGS: 270 14:21:23 -144.091072 0.003249 BFGS: 271 14:21:23 -144.193716 0.000147 BFGS: 272 14:21:23 -144.195808 0.000048 BFGS: 273 14:21:23 -144.195836 0.000013 BFGS: 274 14:21:23 -144.195826 0.000000 BFGS: 275 14:21:23 -144.195825 0.000000 BFGS: 276 14:21:23 -144.195825 0.000000 BFGS: 277 14:21:23 -144.195825 0.000000 BFGS: 278 14:21:23 -144.195827 0.000000 BFGS: 279 14:21:23 -144.195826 0.000000 BFGS: 280 14:21:23 -144.195824 0.000000 BFGS: 281 14:21:23 -144.195825 0.000000 BFGS: 282 14:21:23 -144.195825 0.000000 BFGS: 283 14:21:23 -144.195824 0.000000 BFGS: 284 14:21:24 -144.195824 0.000000 BFGS: 285 14:21:24 -144.195825 0.000000 BFGS: 286 14:21:24 -144.195825 0.000000 BFGS: 287 14:21:24 -144.195824 0.000000 BFGS: 288 14:21:24 -144.195824 0.000000 BFGS: 289 14:21:24 -144.195824 0.000000 BFGS: 290 14:21:24 -144.195824 0.000000 BFGS: 291 14:21:24 -144.195824 0.000000 BFGS: 292 14:21:24 -144.195824 0.000000 BFGS: 293 14:21:24 -144.195824 0.000000 BFGS: 294 14:21:24 -144.195824 0.000000 BFGS: 295 14:21:25 -144.195824 0.000000 BFGS: 296 14:21:25 -144.195824 0.000000 BFGS: 297 14:21:25 -144.195824 0.000000 BFGS: 298 14:21:25 -144.195823 0.000000 BFGS: 299 14:21:25 -144.195824 0.000000 BFGS: 300 14:21:25 -144.195824 0.000000 BFGS: 301 14:21:25 -144.195824 0.000000 BFGS: 302 14:21:25 -144.195823 0.000000 BFGS: 303 14:21:25 -144.195824 0.000000 BFGS: 304 14:21:26 -144.195824 0.000000 BFGS: 305 14:21:26 -144.195824 0.000000 BFGS: 306 14:21:26 -144.195823 0.000000 BFGS: 307 14:21:26 -144.195824 0.000000 BFGS: 308 14:21:26 -144.195825 0.000000 BFGS: 309 14:21:26 -144.195825 0.000000 BFGS: 310 14:21:26 -144.195824 0.000000 BFGS: 311 14:21:26 -144.195824 0.000000 BFGS: 312 14:21:26 -144.195824 0.000000 BFGS: 313 14:21:26 -144.195824 0.000000 BFGS: 314 14:21:26 -144.195824 0.000000 BFGS: 315 14:21:26 -144.195824 0.000000 BFGS: 316 14:21:26 -144.195824 0.000000 BFGS: 317 14:21:26 -144.195824 0.000000 BFGS: 318 14:21:26 -144.195824 0.000000 BFGS: 319 14:21:26 -144.195824 0.000000 BFGS: 320 14:21:26 -144.195824 0.000000 BFGS: 321 14:21:26 -144.195824 0.000000 BFGS: 322 14:21:26 -144.195824 0.000000 BFGS: 323 14:21:26 -144.195824 0.000000 BFGS: 324 14:21:26 -144.195824 0.000000 BFGS: 325 14:21:26 -144.195824 0.000000 BFGS: 326 14:21:26 -144.195824 0.000000 BFGS: 327 14:21:26 -144.195824 0.000000 BFGS: 328 14:21:26 -144.195824 0.000000 BFGS: 329 14:21:26 -144.195824 0.000000 BFGS: 330 14:21:26 -144.195824 0.000000 BFGS: 331 14:21:26 -144.195824 0.000000 BFGS: 332 14:21:26 -144.195824 0.000000 BFGS: 333 14:21:26 -144.195823 0.000000 BFGS: 334 14:21:26 -144.195824 0.000000 BFGS: 335 14:21:26 -144.195824 0.000000 BFGS: 336 14:21:26 -144.195824 0.000000 BFGS: 337 14:21:27 -144.195823 0.000000 BFGS: 338 14:21:27 -144.195824 0.000000 BFGS: 339 14:21:27 -144.195824 0.000000 BFGS: 340 14:21:27 -144.195824 0.000000 BFGS: 341 14:21:27 -144.195824 0.000000 BFGS: 342 14:21:27 -144.195824 0.000000 BFGS: 343 14:21:27 -144.195824 0.000000 BFGS: 344 14:21:27 -144.195825 0.000000 BFGS: 345 14:21:27 -144.195824 0.000000 BFGS: 346 14:21:27 -144.195824 0.000000 BFGS: 347 14:21:27 -144.195824 0.000000 BFGS: 348 14:21:27 -144.195824 0.000000 BFGS: 349 14:21:27 -144.195824 0.000000 BFGS: 350 14:21:27 -144.195824 0.000000 BFGS: 351 14:21:27 -144.195824 0.000000 BFGS: 352 14:21:27 -144.195824 0.000000 BFGS: 353 14:21:27 -144.195824 0.000000 BFGS: 354 14:21:27 -144.195824 0.000000 BFGS: 355 14:21:27 -144.195824 0.000000 BFGS: 356 14:21:27 -144.195824 0.000000 BFGS: 357 14:21:27 -144.195824 0.000000 BFGS: 358 14:21:27 -144.195824 0.000000 BFGS: 359 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0.000000 BFGS: 9988 14:23:33 -144.195823 0.000000 BFGS: 9989 14:23:33 -144.195824 0.000000 BFGS: 9990 14:23:33 -144.195823 0.000000 BFGS: 9991 14:23:33 -144.195823 0.000000 BFGS: 9992 14:23:33 -144.195823 0.000000 BFGS: 9993 14:23:33 -144.195823 0.000000 BFGS: 9994 14:23:33 -144.195824 0.000000 BFGS: 9995 14:23:33 -144.195823 0.000000 BFGS: 9996 14:23:33 -144.195823 0.000000 BFGS: 9997 14:23:33 -144.195823 0.000000 BFGS: 9998 14:23:33 -144.195824 0.000000 BFGS: 9999 14:23:33 -144.195823 0.000000 BFGS: 10000 14:23:33 -144.195823 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.538239724468415e-10 eV/Angstrom Maximum stress component: 2.7058783886690353e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.29015122e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 5.63912071e-29 7.65988514e-01] [0.00000000e+00 2.03870467e-29 2.34011486e-01] [6.66666667e-01 3.33333333e-01 9.93218478e-02] [6.66666667e-01 3.33333333e-01 5.67344819e-01] [3.33333333e-01 6.66666667e-01 4.32655181e-01] [3.33333333e-01 6.66666667e-01 9.00678152e-01]] cellpar = Cell([[6.445124434138852, 1.7988193437937684e-17, -2.9869540252210252e-15], [-3.222562217069426, 5.581641490516058, 2.484735434782832e-15], [-1.4330008681574736e-14, 5.848598667110448e-15, 39.41941800308214]]) forces = [[-5.21280904e-23 2.46241367e-23 -4.63743692e-22] [-2.36945866e-23 -2.46241367e-23 4.17369323e-21] [-5.21280904e-23 2.46241367e-23 -4.63743692e-22] [-9.27650486e-24 -8.21700145e-26 -5.53823972e-10] [-6.65461722e-23 4.93304434e-23 5.53823972e-10] [ 3.81126683e-23 -8.21700145e-26 -5.53823972e-10] [-1.91569990e-23 -1.63339211e-23 5.53823972e-10] [-2.16812889e-24 4.02185277e-24 -5.53823972e-10] [-3.10042923e-23 -1.22298983e-23 5.53823972e-10]] stress = [-2.70587839e-10 -2.70587839e-10 -6.30468772e-12 7.42018570e-27 -4.14887399e-26 7.52026558e-26] energy per atom = -16.02175815847338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0