element(s): ['Cl', 'I', 'K'] AFLOW prototype label: A4BC_mP24_14_4e_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.015', '1.1021437', '0.49397618', '77.8464', '0.75162822', '0.31850462', '0.51693028', '0.78573557', '0.61974872', '0.90387898', '0.5901486', '0.51672318', '0.66101239', '0.95739635', '0.41239588', '0.75494575', '0.76087798', '0.46908276', '0.71671818', '0.96856808', '0.12404718', '0.73396246'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'I', 'K'] representative atom coordinates = [[0.24837178 0.31850462 0.7314415 ] [0.21426443 0.61974872 0.31038545] [0.4098514 0.51672318 0.74883901] [0.04260365 0.41239588 0.2876579 ] [0.23912202 0.46908276 0.52240384] [0.03143192 0.12404718 0.29746946]] spacegroup = 14 cell = [[13.2473, 0, 0], [0, 14.3444, 0], [-1.790331874193, 0, 6.1747905705577]] ========================================= Step Time Energy fmax BFGS: 0 13:57:21 149.067034 28.9033 BFGS: 1 13:57:21 131.875063 24.8051 BFGS: 2 13:57:21 116.391382 22.6842 BFGS: 3 13:57:21 101.914897 20.2908 BFGS: 4 13:57:21 88.965143 18.2315 BFGS: 5 13:57:21 77.284200 16.4098 BFGS: 6 13:57:21 66.692992 14.8048 BFGS: 7 13:57:22 57.045721 13.3898 BFGS: 8 13:57:22 48.254956 12.1344 BFGS: 9 13:57:22 40.443294 11.0443 BFGS: 10 13:57:22 33.443251 10.0810 BFGS: 11 13:57:22 27.139783 9.2174 BFGS: 12 13:57:22 21.446439 8.4377 BFGS: 13 13:57:22 16.296944 7.7212 BFGS: 14 13:57:22 11.638033 7.0621 BFGS: 15 13:57:22 7.425435 6.4530 BFGS: 16 13:57:23 3.621439 5.8887 BFGS: 17 13:57:23 0.191367 5.3681 BFGS: 18 13:57:23 -2.893040 4.8872 BFGS: 19 13:57:23 -5.663165 4.4371 BFGS: 20 13:57:23 -8.137231 4.0220 BFGS: 21 13:57:23 -10.338646 3.6388 BFGS: 22 13:57:23 -12.288959 3.2852 BFGS: 23 13:57:24 -14.008774 2.9664 BFGS: 24 13:57:24 -15.514738 2.6718 BFGS: 25 13:57:24 -16.824581 2.4062 BFGS: 26 13:57:24 -17.961852 2.1675 BFGS: 27 13:57:24 -18.945864 1.9539 BFGS: 28 13:57:24 -19.796540 1.7631 BFGS: 29 13:57:24 -20.533319 1.6043 BFGS: 30 13:57:24 -21.175573 1.5137 BFGS: 31 13:57:24 -21.740833 1.4334 BFGS: 32 13:57:25 -22.244592 1.3619 BFGS: 33 13:57:25 -22.701048 1.2971 BFGS: 34 13:57:25 -23.121619 1.2391 BFGS: 35 13:57:25 -23.515355 1.2211 BFGS: 36 13:57:25 -23.889713 1.2838 BFGS: 37 13:57:26 -24.250731 1.3416 BFGS: 38 13:57:26 -24.602951 1.3932 BFGS: 39 13:57:26 -24.949891 1.4381 BFGS: 40 13:57:27 -25.294513 1.4762 BFGS: 41 13:57:27 -25.638951 1.5080 BFGS: 42 13:57:28 -25.984416 1.5338 BFGS: 43 13:57:28 -26.331917 1.5537 BFGS: 44 13:57:28 -26.681864 1.5708 BFGS: 45 13:57:29 -27.031150 1.5792 BFGS: 46 13:57:29 -27.379277 1.5818 BFGS: 47 13:57:29 -27.725588 1.5785 BFGS: 48 13:57:30 -28.069100 1.5690 BFGS: 49 13:57:30 -28.408607 1.5533 BFGS: 50 13:57:30 -28.742775 1.5314 BFGS: 51 13:57:31 -29.070782 1.5035 BFGS: 52 13:57:31 -29.390802 1.4698 BFGS: 53 13:57:31 -29.701575 1.4306 BFGS: 54 13:57:31 -30.002144 1.3894 BFGS: 55 13:57:32 -30.292366 1.3419 BFGS: 56 13:57:32 -30.570897 1.2913 BFGS: 57 13:57:32 -30.838242 1.2410 BFGS: 58 13:57:33 -31.092881 1.1920 BFGS: 59 13:57:33 -31.335753 1.1359 BFGS: 60 13:57:33 -31.566631 1.0799 BFGS: 61 13:57:34 -31.785874 1.0247 BFGS: 62 13:57:34 -31.994047 0.9707 BFGS: 63 13:57:34 -32.191505 0.9185 BFGS: 64 13:57:34 -32.378714 0.8683 BFGS: 65 13:57:35 -32.556174 0.8205 BFGS: 66 13:57:35 -32.724393 0.7752 BFGS: 67 13:57:35 -32.883834 0.7325 BFGS: 68 13:57:35 -33.035065 0.6974 BFGS: 69 13:57:36 -33.178408 0.6591 BFGS: 70 13:57:36 -33.314389 0.6233 BFGS: 71 13:57:36 -33.443204 0.5902 BFGS: 72 13:57:36 -33.565479 0.5594 BFGS: 73 13:57:36 -33.681853 0.5306 BFGS: 74 13:57:36 -33.792655 0.5038 BFGS: 75 13:57:36 -33.898551 0.4785 BFGS: 76 13:57:37 -34.000104 0.4747 BFGS: 77 13:57:37 -34.097884 0.4792 BFGS: 78 13:57:37 -34.192445 0.4829 BFGS: 79 13:57:37 -34.284329 0.4857 BFGS: 80 13:57:37 -34.374059 0.4870 BFGS: 81 13:57:37 -34.462140 0.4864 BFGS: 82 13:57:37 -34.549069 0.4837 BFGS: 83 13:57:37 -34.635399 0.4784 BFGS: 84 13:57:37 -34.721626 0.4699 BFGS: 85 13:57:37 -34.808530 0.4579 BFGS: 86 13:57:38 -34.897205 0.4417 BFGS: 87 13:57:38 -34.988754 0.4296 BFGS: 88 13:57:38 -35.085552 0.4262 BFGS: 89 13:57:38 -35.190293 0.4231 BFGS: 90 13:57:38 -35.284683 0.4221 BFGS: 91 13:57:38 -35.372170 0.4193 BFGS: 92 13:57:38 -35.453415 0.4156 BFGS: 93 13:57:38 -35.525519 0.4109 BFGS: 94 13:57:39 -35.589780 0.4056 BFGS: 95 13:57:39 -35.646958 0.3997 BFGS: 96 13:57:39 -35.697844 0.3935 BFGS: 97 13:57:39 -35.743334 0.3867 BFGS: 98 13:57:40 -35.784595 0.3790 BFGS: 99 13:57:40 -35.822916 0.3710 BFGS: 100 13:57:40 -35.862166 0.3610 BFGS: 101 13:57:40 -35.905278 0.3505 BFGS: 102 13:57:41 -35.954125 0.3401 BFGS: 103 13:57:41 -36.008854 0.3305 BFGS: 104 13:57:41 -36.068554 0.3591 BFGS: 105 13:57:41 -36.132294 0.3959 BFGS: 106 13:57:42 -36.198475 0.4257 BFGS: 107 13:57:42 -36.266746 0.4503 BFGS: 108 13:57:43 -36.336465 0.4688 BFGS: 109 13:57:43 -36.407136 0.4809 BFGS: 110 13:57:43 -36.478331 0.4866 BFGS: 111 13:57:44 -36.549653 0.4860 BFGS: 112 13:57:45 -36.620709 0.4792 BFGS: 113 13:57:45 -36.691101 0.4972 BFGS: 114 13:57:46 -36.760424 0.5249 BFGS: 115 13:57:46 -36.828275 0.5500 BFGS: 116 13:57:46 -36.894863 0.5720 BFGS: 117 13:57:47 -36.958423 0.5909 BFGS: 118 13:57:47 -37.018473 0.6058 BFGS: 119 13:57:48 -37.077607 0.6165 BFGS: 120 13:57:49 -37.135226 0.6228 BFGS: 121 13:57:49 -37.191685 0.6246 BFGS: 122 13:57:50 -37.247620 0.6220 BFGS: 123 13:57:50 -37.303779 0.6151 BFGS: 124 13:57:51 -37.361032 0.6044 BFGS: 125 13:57:51 -37.420126 0.5907 BFGS: 126 13:57:52 -37.481625 0.5752 BFGS: 127 13:57:53 -37.546115 0.5619 BFGS: 128 13:57:53 -37.611568 0.5450 BFGS: 129 13:57:54 -37.681331 0.5281 BFGS: 130 13:57:54 -37.754286 0.5118 BFGS: 131 13:57:55 -37.829790 0.5127 BFGS: 132 13:57:55 -37.907653 0.5466 BFGS: 133 13:57:55 -37.986556 0.5770 BFGS: 134 13:57:55 -38.066762 0.6021 BFGS: 135 13:57:55 -38.147351 0.6203 BFGS: 136 13:57:55 -38.227236 0.6294 BFGS: 137 13:57:55 -38.305196 0.6270 BFGS: 138 13:57:55 -38.379733 0.6106 BFGS: 139 13:57:55 -38.449533 0.5777 BFGS: 140 13:57:56 -38.513987 0.5269 BFGS: 141 13:57:56 -38.574106 0.4591 BFGS: 142 13:57:56 -38.633419 0.3992 BFGS: 143 13:57:57 -38.697616 0.3816 BFGS: 144 13:57:57 -38.771503 0.4134 BFGS: 145 13:57:57 -38.851676 0.4029 BFGS: 146 13:57:57 -38.912278 0.4602 BFGS: 147 13:57:58 -38.961470 0.4692 BFGS: 148 13:57:58 -39.001250 0.4230 BFGS: 149 13:57:59 -39.033527 0.3495 BFGS: 150 13:57:59 -39.060491 0.2583 BFGS: 151 13:58:00 -39.084014 0.2095 BFGS: 152 13:58:00 -39.105575 0.2062 BFGS: 153 13:58:01 -39.124288 0.2007 BFGS: 154 13:58:01 -39.137559 0.1951 BFGS: 155 13:58:02 -39.151898 0.1871 BFGS: 156 13:58:02 -39.163884 0.1791 BFGS: 157 13:58:03 -39.179376 0.1672 BFGS: 158 13:58:03 -39.194020 0.1549 BFGS: 159 13:58:04 -39.204975 0.1575 BFGS: 160 13:58:04 -39.213172 0.1673 BFGS: 161 13:58:05 -39.220967 0.1593 BFGS: 162 13:58:05 -39.230331 0.1406 BFGS: 163 13:58:06 -39.241927 0.1275 BFGS: 164 13:58:06 -39.255375 0.1097 BFGS: 165 13:58:07 -39.267351 0.1293 BFGS: 166 13:58:07 -39.277861 0.1674 BFGS: 167 13:58:08 -39.287874 0.1939 BFGS: 168 13:58:08 -39.298049 0.1891 BFGS: 169 13:58:09 -39.308518 0.1772 BFGS: 170 13:58:09 -39.319262 0.1798 BFGS: 171 13:58:10 -39.330371 0.1816 BFGS: 172 13:58:10 -39.341050 0.1526 BFGS: 173 13:58:10 -39.349231 0.1357 BFGS: 174 13:58:11 -39.355557 0.1087 BFGS: 175 13:58:11 -39.359787 0.0864 BFGS: 176 13:58:12 -39.363892 0.0925 BFGS: 177 13:58:12 -39.366925 0.0850 BFGS: 178 13:58:13 -39.370453 0.1120 BFGS: 179 13:58:13 -39.373699 0.1252 BFGS: 180 13:58:14 -39.377388 0.1090 BFGS: 181 13:58:15 -39.381488 0.1163 BFGS: 182 13:58:15 -39.385914 0.1289 BFGS: 183 13:58:16 -39.389909 0.1093 BFGS: 184 13:58:16 -39.393690 0.0821 BFGS: 185 13:58:17 -39.397441 0.0891 BFGS: 186 13:58:17 -39.400565 0.1039 BFGS: 187 13:58:17 -39.403104 0.0934 BFGS: 188 13:58:18 -39.405019 0.0663 BFGS: 189 13:58:18 -39.406709 0.0726 BFGS: 190 13:58:19 -39.410402 0.1198 BFGS: 191 13:58:19 -39.413498 0.1281 BFGS: 192 13:58:20 -39.416022 0.0728 BFGS: 193 13:58:21 -39.416748 0.0307 BFGS: 194 13:58:21 -39.417029 0.0323 BFGS: 195 13:58:22 -39.417385 0.0338 BFGS: 196 13:58:22 -39.418184 0.0637 BFGS: 197 13:58:23 -39.419736 0.0939 BFGS: 198 13:58:23 -39.422063 0.1033 BFGS: 199 13:58:24 -39.424081 0.0714 BFGS: 200 13:58:24 -39.424925 0.0269 BFGS: 201 13:58:25 -39.425171 0.0265 BFGS: 202 13:58:26 -39.425418 0.0259 BFGS: 203 13:58:26 -39.425917 0.0286 BFGS: 204 13:58:27 -39.426671 0.0395 BFGS: 205 13:58:27 -39.427377 0.0312 BFGS: 206 13:58:28 -39.427689 0.0171 BFGS: 207 13:58:28 -39.427780 0.0161 BFGS: 208 13:58:29 -39.427850 0.0169 BFGS: 209 13:58:29 -39.428012 0.0172 BFGS: 210 13:58:30 -39.428319 0.0223 BFGS: 211 13:58:30 -39.428781 0.0235 BFGS: 212 13:58:31 -39.429157 0.0141 BFGS: 213 13:58:31 -39.429293 0.0071 BFGS: 214 13:58:32 -39.429317 0.0071 BFGS: 215 13:58:32 -39.429325 0.0069 BFGS: 216 13:58:33 -39.429340 0.0065 BFGS: 217 13:58:34 -39.429363 0.0058 BFGS: 218 13:58:34 -39.429394 0.0049 BFGS: 219 13:58:35 -39.429422 0.0055 BFGS: 220 13:58:35 -39.429437 0.0046 BFGS: 221 13:58:36 -39.429443 0.0044 BFGS: 222 13:58:36 -39.429448 0.0042 BFGS: 223 13:58:37 -39.429457 0.0037 BFGS: 224 13:58:38 -39.429471 0.0037 BFGS: 225 13:58:38 -39.429485 0.0037 BFGS: 226 13:58:38 -39.429492 0.0017 BFGS: 227 13:58:39 -39.429493 0.0012 BFGS: 228 13:58:40 -39.429494 0.0012 BFGS: 229 13:58:40 -39.429494 0.0011 BFGS: 230 13:58:41 -39.429495 0.0010 BFGS: 231 13:58:41 -39.429496 0.0011 BFGS: 232 13:58:41 -39.429497 0.0010 BFGS: 233 13:58:42 -39.429498 0.0005 BFGS: 234 13:58:42 -39.429498 0.0002 BFGS: 235 13:58:43 -39.429498 0.0002 BFGS: 236 13:58:43 -39.429498 0.0002 BFGS: 237 13:58:44 -39.429498 0.0002 BFGS: 238 13:58:44 -39.429498 0.0001 BFGS: 239 13:58:45 -39.429498 0.0002 BFGS: 240 13:58:45 -39.429498 0.0001 BFGS: 241 13:58:46 -39.429498 0.0001 BFGS: 242 13:58:46 -39.429498 0.0001 BFGS: 243 13:58:46 -39.429498 0.0001 BFGS: 244 13:58:47 -39.429498 0.0001 BFGS: 245 13:58:47 -39.429498 0.0001 BFGS: 246 13:58:48 -39.429498 0.0001 BFGS: 247 13:58:48 -39.429498 0.0001 BFGS: 248 13:58:49 -39.429498 0.0000 BFGS: 249 13:58:49 -39.429498 0.0000 BFGS: 250 13:58:50 -39.429498 0.0000 BFGS: 251 13:58:50 -39.429498 0.0000 BFGS: 252 13:58:50 -39.429498 0.0000 BFGS: 253 13:58:51 -39.429498 0.0000 BFGS: 254 13:58:51 -39.429498 0.0000 Minimization converged after 254 steps. Maximum force component: 4.615119793205029e-09 eV/Angstrom Maximum stress component: 6.801673472648002e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'K', 'K', 'K', 'K'] basis = [[0.10827437 0.31977675 0.80413719] [0.89172563 0.81977675 0.69586281] [0.89172563 0.68022325 0.19586281] [0.10827437 0.18022325 0.30413719] [0.24062082 0.6850905 0.37031041] [0.75937918 0.1850905 0.12968959] [0.75937918 0.3149095 0.62968959] [0.24062082 0.8149095 0.87031041] [0.476454 0.64049835 0.988227 ] [0.523546 0.14049835 0.511773 ] [0.523546 0.35950165 0.011773 ] [0.476454 0.85950165 0.488227 ] [0.92080451 0.43106039 0.21040225] [0.07919549 0.93106039 0.28959775] [0.07919549 0.56893961 0.78959775] [0.92080451 0.06893961 0.71040225] [0.30420187 0.44837699 0.40210093] [0.69579813 0.94837699 0.09789907] [0.69579813 0.55162301 0.59789907] [0.30420187 0.05162301 0.90210093] [0.92715852 0.06340539 0.21357926] [0.07284148 0.56340539 0.28642074] [0.07284148 0.93659461 0.78642074] [0.92715852 0.43659461 0.71357926]] cellpar = Cell([[12.736985301711202, 1.2920929242233481e-17, 0.03668791994015903], [1.7681716529485364e-17, 18.615710074984026, 2.745681665736767e-17], [-1.6513950132756785, -2.2653142975798833e-19, 6.235618556342983]]) forces = [[-2.07134834e-09 -1.91421590e-10 -1.25426932e-09] [ 2.07134834e-09 -1.91421590e-10 1.25426932e-09] [ 2.07134834e-09 1.91421590e-10 1.25426932e-09] [-2.07134834e-09 1.91421590e-10 -1.25426932e-09] [-1.06939959e-09 1.23008065e-09 1.35645752e-09] [ 1.06939959e-09 1.23008065e-09 -1.35645752e-09] [ 1.06939959e-09 -1.23008065e-09 -1.35645752e-09] [-1.06939959e-09 -1.23008065e-09 1.35645752e-09] [-1.66782007e-10 -1.53235545e-10 -4.61511979e-09] [ 1.66782007e-10 -1.53235545e-10 4.61511979e-09] [ 1.66782007e-10 1.53235545e-10 4.61511979e-09] [-1.66782007e-10 1.53235545e-10 -4.61511979e-09] [-1.98131589e-09 -3.55254977e-09 2.91610729e-10] [ 1.98131589e-09 -3.55254977e-09 -2.91610729e-10] [ 1.98131589e-09 3.55254977e-09 -2.91610729e-10] [-1.98131589e-09 3.55254977e-09 2.91610729e-10] [-2.55894716e-09 3.85392611e-09 -4.15539420e-10] [ 2.55894716e-09 3.85392611e-09 4.15539420e-10] [ 2.55894716e-09 -3.85392611e-09 4.15539420e-10] [-2.55894716e-09 -3.85392611e-09 -4.15539420e-10] [-3.39844389e-09 2.70873990e-10 -1.68678132e-09] [ 3.39844389e-09 2.70873990e-10 1.68678132e-09] [ 3.39844389e-09 -2.70873990e-10 1.68678132e-09] [-3.39844389e-09 -2.70873990e-10 -1.68678132e-09]] stress = [ 6.80167347e-11 1.43614438e-11 -2.25419763e-11 -1.73555894e-29 2.16724515e-11 -3.51321042e-29] energy per atom = -1.6428957630301688 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A4BC_mP24_14_4e_e_e, while relaxed is A4BC_oC48_64_4f_f_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.