element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 14:58:34 -184.720998 9.361870 BFGS: 1 14:58:34 -187.065782 9.247026 BFGS: 2 14:58:34 -188.814940 9.053753 BFGS: 3 14:58:34 -190.325872 8.858485 BFGS: 4 14:58:34 -191.687204 8.660936 BFGS: 5 14:58:34 -192.940938 8.463917 BFGS: 6 14:58:34 -194.111285 8.268429 BFGS: 7 14:58:34 -195.213670 8.074951 BFGS: 8 14:58:35 -196.258546 7.883727 BFGS: 9 14:58:35 -197.253331 7.694892 BFGS: 10 14:58:35 -198.203495 7.508524 BFGS: 11 14:58:35 -199.113202 7.324669 BFGS: 12 14:58:35 -199.985719 7.143353 BFGS: 13 14:58:35 -200.823675 6.964586 BFGS: 14 14:58:35 -201.629235 6.788370 BFGS: 15 14:58:35 -202.404218 6.614694 BFGS: 16 14:58:35 -203.150177 6.443549 BFGS: 17 14:58:36 -203.868465 6.274905 BFGS: 18 14:58:36 -204.560281 6.108735 BFGS: 19 14:58:36 -205.226698 5.945010 BFGS: 20 14:58:36 -205.868689 5.783698 BFGS: 21 14:58:36 -206.487135 5.624763 BFGS: 22 14:58:36 -207.082839 5.468165 BFGS: 23 14:58:36 -207.656551 5.313865 BFGS: 24 14:58:37 -208.208986 5.161821 BFGS: 25 14:58:37 -208.740850 5.011998 BFGS: 26 14:58:37 -209.252847 4.864360 BFGS: 27 14:58:37 -209.745693 4.718848 BFGS: 28 14:58:37 -210.219913 4.575382 BFGS: 29 14:58:37 -210.675950 4.433921 BFGS: 30 14:58:37 -211.114330 4.294423 BFGS: 31 14:58:37 -211.535555 4.156852 BFGS: 32 14:58:37 -211.940101 4.021176 BFGS: 33 14:58:37 -212.328420 3.887381 BFGS: 34 14:58:38 -212.700936 3.755468 BFGS: 35 14:58:38 -213.058050 3.625462 BFGS: 36 14:58:38 -213.400136 3.497421 BFGS: 37 14:58:38 -213.727546 3.371434 BFGS: 38 14:58:38 -214.040614 3.247519 BFGS: 39 14:58:38 -214.339639 3.125256 BFGS: 40 14:58:38 -214.624928 3.005091 BFGS: 41 14:58:38 -214.896777 2.886758 BFGS: 42 14:58:38 -215.155476 2.770445 BFGS: 43 14:58:38 -215.401331 2.656220 BFGS: 44 14:58:38 -215.634650 2.544091 BFGS: 45 14:58:39 -215.855745 2.434049 BFGS: 46 14:58:39 -216.064932 2.326073 BFGS: 47 14:58:39 -216.262522 2.220134 BFGS: 48 14:58:39 -216.448828 2.116196 BFGS: 49 14:58:39 -216.624157 2.014224 BFGS: 50 14:58:39 -216.788812 1.914185 BFGS: 51 14:58:39 -216.943093 1.816047 BFGS: 52 14:58:39 -217.087296 1.719783 BFGS: 53 14:58:39 -217.221712 1.625371 BFGS: 54 14:58:39 -217.346631 1.532791 BFGS: 55 14:58:39 -217.462339 1.442031 BFGS: 56 14:58:39 -217.569121 1.353083 BFGS: 57 14:58:39 -217.667262 1.265945 BFGS: 58 14:58:39 -217.757047 1.180621 BFGS: 59 14:58:39 -217.838762 1.097124 BFGS: 60 14:58:39 -217.912697 1.015473 BFGS: 61 14:58:39 -217.979146 0.935701 BFGS: 62 14:58:39 -218.038410 0.857850 BFGS: 63 14:58:40 -218.090800 0.781983 BFGS: 64 14:58:40 -218.136638 0.708184 BFGS: 65 14:58:40 -218.176265 0.636552 BFGS: 66 14:58:40 -218.210041 0.567220 BFGS: 67 14:58:40 -218.238361 0.500387 BFGS: 68 14:58:40 -218.261661 0.436351 BFGS: 69 14:58:40 -218.280446 0.375553 BFGS: 70 14:58:40 -218.295315 0.318651 BFGS: 71 14:58:40 -218.307018 0.357825 BFGS: 72 14:58:40 -218.316517 0.400620 BFGS: 73 14:58:40 -218.325025 0.438134 BFGS: 74 14:58:40 -218.333860 0.469196 BFGS: 75 14:58:40 -218.344083 0.493011 BFGS: 76 14:58:40 -218.356292 0.509300 BFGS: 77 14:58:40 -218.370697 0.518062 BFGS: 78 14:58:40 -218.387269 0.519322 BFGS: 79 14:58:41 -218.405824 0.513008 BFGS: 80 14:58:41 -218.426060 0.498897 BFGS: 81 14:58:41 -218.447563 0.476572 BFGS: 82 14:58:41 -218.469799 0.445338 BFGS: 83 14:58:41 -218.489962 0.408483 BFGS: 84 14:58:41 -218.507736 0.367099 BFGS: 85 14:58:41 -218.523207 0.321519 BFGS: 86 14:58:41 -218.536452 0.271939 BFGS: 87 14:58:41 -218.547565 0.218452 BFGS: 88 14:58:41 -218.556688 0.161073 BFGS: 89 14:58:41 -218.564076 0.152081 BFGS: 90 14:58:41 -218.570283 0.192578 BFGS: 91 14:58:41 -218.574874 0.199032 BFGS: 92 14:58:41 -218.580600 0.173533 BFGS: 93 14:58:41 -218.583987 0.131105 BFGS: 94 14:58:41 -218.585664 0.097324 BFGS: 95 14:58:42 -218.586554 0.081654 BFGS: 96 14:58:42 -218.587439 0.073780 BFGS: 97 14:58:42 -218.588518 0.070712 BFGS: 98 14:58:42 -218.590025 0.068566 BFGS: 99 14:58:42 -218.591783 0.063585 BFGS: 100 14:58:42 -218.593311 0.054939 BFGS: 101 14:58:42 -218.594358 0.045762 BFGS: 102 14:58:42 -218.595042 0.038724 BFGS: 103 14:58:42 -218.595718 0.034880 BFGS: 104 14:58:42 -218.596678 0.051085 BFGS: 105 14:58:43 -218.597897 0.066633 BFGS: 106 14:58:43 -218.599203 0.069327 BFGS: 107 14:58:43 -218.600421 0.055231 BFGS: 108 14:58:43 -218.601357 0.037292 BFGS: 109 14:58:43 -218.601967 0.029974 BFGS: 110 14:58:43 -218.602401 0.024152 BFGS: 111 14:58:43 -218.602641 0.020634 BFGS: 112 14:58:43 -218.602792 0.019838 BFGS: 113 14:58:43 -218.602897 0.019681 BFGS: 114 14:58:43 -218.602958 0.019937 BFGS: 115 14:58:44 -218.603002 0.020297 BFGS: 116 14:58:44 -218.603053 0.020660 BFGS: 117 14:58:44 -218.603124 0.020837 BFGS: 118 14:58:44 -218.603205 0.020340 BFGS: 119 14:58:44 -218.603289 0.018857 BFGS: 120 14:58:44 -218.603389 0.017208 BFGS: 121 14:58:44 -218.603536 0.021039 BFGS: 122 14:58:44 -218.603726 0.023141 BFGS: 123 14:58:44 -218.603872 0.014992 BFGS: 124 14:58:44 -218.603920 0.004670 BFGS: 125 14:58:44 -218.603927 0.001384 BFGS: 126 14:58:45 -218.603928 0.000867 BFGS: 127 14:58:45 -218.603928 0.000702 BFGS: 128 14:58:45 -218.603928 0.000554 BFGS: 129 14:58:45 -218.603928 0.000376 BFGS: 130 14:58:45 -218.603928 0.000203 BFGS: 131 14:58:45 -218.603928 0.000095 BFGS: 132 14:58:45 -218.603928 0.000041 BFGS: 133 14:58:45 -218.603928 0.000034 BFGS: 134 14:58:45 -218.603928 0.000019 BFGS: 135 14:58:45 -218.603928 0.000009 BFGS: 136 14:58:46 -218.603928 0.000005 BFGS: 137 14:58:46 -218.603928 0.000003 BFGS: 138 14:58:46 -218.603928 0.000002 BFGS: 139 14:58:46 -218.603928 0.000001 BFGS: 140 14:58:46 -218.603928 0.000000 BFGS: 141 14:58:46 -218.603928 0.000000 BFGS: 142 14:58:46 -218.603928 0.000000 BFGS: 143 14:58:46 -218.603928 0.000000 Minimization converged after 143 steps. Maximum force component: 2.238512262706105e-09 eV/Angstrom Maximum stress component: 1.1691883087975317e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.13581517e-01 1.75504749e-01 9.23194918e-01] [3.86418483e-01 1.75504749e-01 5.76805082e-01] [1.13581517e-01 6.75504749e-01 9.23194918e-01] [8.86418483e-01 6.75504749e-01 5.76805082e-01] [3.86418483e-01 8.24495251e-01 7.68050818e-02] [6.13581517e-01 8.24495251e-01 4.23194918e-01] [8.86418483e-01 3.24495251e-01 7.68050818e-02] [1.13581517e-01 3.24495251e-01 4.23194918e-01] [3.47794467e-17 5.88307045e-01 2.50000000e-01] [5.00000000e-01 8.83070451e-02 2.50000000e-01] [1.00000000e+00 4.11692955e-01 7.50000000e-01] [5.00000000e-01 9.11692955e-01 7.50000000e-01] [5.95645979e-01 4.11411953e-01 5.79522804e-01] [4.04354021e-01 4.11411953e-01 9.20477196e-01] [9.56459794e-02 9.11411953e-01 5.79522804e-01] [9.04354021e-01 9.11411953e-01 9.20477196e-01] [4.04354021e-01 5.88588047e-01 4.20477196e-01] [5.95645979e-01 5.88588047e-01 7.95228045e-02] [9.04354021e-01 8.85880467e-02 4.20477196e-01] [9.56459794e-02 8.85880467e-02 7.95228045e-02] [7.18579306e-01 8.81578497e-01 7.17105225e-01] [2.81420694e-01 8.81578497e-01 7.82894775e-01] [2.18579306e-01 3.81578497e-01 7.17105225e-01] [7.81420694e-01 3.81578497e-01 7.82894775e-01] [2.81420694e-01 1.18421503e-01 2.82894775e-01] [7.18579306e-01 1.18421503e-01 2.17105225e-01] [7.81420694e-01 6.18421503e-01 2.82894775e-01] [2.18579306e-01 6.18421503e-01 2.17105225e-01]] cellpar = Cell([[13.586652488742311, -2.4939515266402347e-18, -0.33035070190558413], [-1.1753560024065654e-18, 5.274264637882266, 7.827743229853375e-18], [0.748151916901404, 7.782048303124814e-18, 5.638599703450385]]) forces = [[ 1.47176739e-09 -1.20288298e-09 2.00363324e-09] [-1.47176739e-09 -1.20288298e-09 -2.00363324e-09] [ 1.47176739e-09 -1.20288298e-09 2.00363324e-09] [-1.47176739e-09 -1.20288298e-09 -2.00363324e-09] [-1.47176739e-09 1.20288298e-09 -2.00363324e-09] [ 1.47176739e-09 1.20288298e-09 2.00363324e-09] [-1.47176739e-09 1.20288298e-09 -2.00363324e-09] [ 1.47176739e-09 1.20288298e-09 2.00363324e-09] [-8.67285584e-29 3.84674712e-10 5.70935275e-28] [-8.57237479e-29 3.84674712e-10 5.70910844e-28] [ 8.56499744e-29 -3.84674712e-10 -5.71466853e-28] [ 8.56499744e-29 -3.84674712e-10 -5.71466853e-28] [ 2.05862414e-10 2.23851226e-09 -1.56594680e-09] [-2.05862414e-10 2.23851226e-09 1.56594680e-09] [ 2.05862414e-10 2.23851226e-09 -1.56594680e-09] [-2.05862414e-10 2.23851226e-09 1.56594680e-09] [-2.05862414e-10 -2.23851226e-09 1.56594680e-09] [ 2.05862414e-10 -2.23851226e-09 -1.56594680e-09] [-2.05862414e-10 -2.23851226e-09 1.56594680e-09] [ 2.05862414e-10 -2.23851226e-09 -1.56594680e-09] [-2.16715352e-09 4.23780341e-10 6.01406086e-10] [ 2.16715352e-09 4.23780341e-10 -6.01406086e-10] [-2.16715352e-09 4.23780341e-10 6.01406086e-10] [ 2.16715352e-09 4.23780341e-10 -6.01406086e-10] [ 2.16715352e-09 -4.23780341e-10 -6.01406086e-10] [-2.16715352e-09 -4.23780341e-10 6.01406086e-10] [ 2.16715352e-09 -4.23780341e-10 -6.01406086e-10] [-2.16715352e-09 -4.23780341e-10 6.01406086e-10]] stress = [-1.16918831e-10 5.88735447e-11 2.75086495e-11 -1.30557201e-27 -3.89105698e-11 6.08690684e-28] energy per atom = -7.807283153796679 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 14:58:50 -181.184747 9.982402 BFGS: 1 14:58:50 -183.668529 9.650700 BFGS: 2 14:58:50 -185.792565 9.352963 BFGS: 3 14:58:50 -187.671982 9.072784 BFGS: 4 14:58:51 -189.367147 8.805633 BFGS: 5 14:58:51 -190.917264 8.548959 BFGS: 6 14:58:51 -192.349351 8.301135 BFGS: 7 14:58:51 -193.682871 8.061048 BFGS: 8 14:58:51 -194.929489 7.749696 BFGS: 9 14:58:51 -196.093656 7.450439 BFGS: 10 14:58:51 -197.204481 7.236269 BFGS: 11 14:58:51 -198.261023 6.997962 BFGS: 12 14:58:51 -199.272641 6.780115 BFGS: 13 14:58:51 -200.241803 6.562857 BFGS: 14 14:58:51 -201.172142 6.352569 BFGS: 15 14:58:51 -202.065911 6.146452 BFGS: 16 14:58:51 -202.925141 5.944937 BFGS: 17 14:58:51 -203.751456 5.747539 BFGS: 18 14:58:51 -204.546249 5.554094 BFGS: 19 14:58:51 -205.310720 5.364403 BFGS: 20 14:58:51 -206.045594 5.178391 BFGS: 21 14:58:51 -206.750365 4.996306 BFGS: 22 14:58:52 -207.426184 4.817984 BFGS: 23 14:58:52 -208.074085 4.643277 BFGS: 24 14:58:52 -208.695009 4.472060 BFGS: 25 14:58:52 -209.289820 4.304236 BFGS: 26 14:58:52 -209.859304 4.139647 BFGS: 27 14:58:52 -210.404212 3.978256 BFGS: 28 14:58:52 -210.925256 3.819998 BFGS: 29 14:58:52 -211.423105 3.664842 BFGS: 30 14:58:52 -211.898397 3.512791 BFGS: 31 14:58:53 -212.351753 3.363883 BFGS: 32 14:58:53 -212.783773 3.217848 BFGS: 33 14:58:53 -213.194996 3.074355 BFGS: 34 14:58:53 -213.585950 2.933625 BFGS: 35 14:58:53 -213.957136 2.799982 BFGS: 36 14:58:53 -214.309066 2.672575 BFGS: 37 14:58:53 -214.642230 2.547507 BFGS: 38 14:58:53 -214.957105 2.424760 BFGS: 39 14:58:53 -215.254154 2.304316 BFGS: 40 14:58:53 -215.533825 2.186164 BFGS: 41 14:58:53 -215.796555 2.070292 BFGS: 42 14:58:53 -216.042777 1.956697 BFGS: 43 14:58:53 -216.272919 1.845378 BFGS: 44 14:58:53 -216.487408 1.736341 BFGS: 45 14:58:54 -216.686673 1.629600 BFGS: 46 14:58:54 -216.871147 1.525176 BFGS: 47 14:58:54 -217.041264 1.423102 BFGS: 48 14:58:54 -217.197465 1.323424 BFGS: 49 14:58:54 -217.340192 1.226205 BFGS: 50 14:58:54 -217.469893 1.131526 BFGS: 51 14:58:54 -217.587020 1.039502 BFGS: 52 14:58:55 -217.692018 0.950230 BFGS: 53 14:58:55 -217.785246 0.863857 BFGS: 54 14:58:55 -217.867143 0.780680 BFGS: 55 14:58:55 -217.938187 0.701042 BFGS: 56 14:58:55 -217.998886 0.625404 BFGS: 57 14:58:55 -218.049785 0.554401 BFGS: 58 14:58:55 -218.091491 0.488900 BFGS: 59 14:58:55 -218.124693 0.430064 BFGS: 60 14:58:55 -218.150218 0.379374 BFGS: 61 14:58:56 -218.169122 0.338478 BFGS: 62 14:58:56 -218.182862 0.348305 BFGS: 63 14:58:56 -218.193601 0.401326 BFGS: 64 14:58:56 -218.204307 0.444554 BFGS: 65 14:58:56 -218.217549 0.475959 BFGS: 66 14:58:56 -218.234345 0.495498 BFGS: 67 14:58:56 -218.254632 0.504052 BFGS: 68 14:58:56 -218.278297 0.510022 BFGS: 69 14:58:56 -218.303880 0.503476 BFGS: 70 14:58:56 -218.330585 0.485984 BFGS: 71 14:58:56 -218.357695 0.459677 BFGS: 72 14:58:57 -218.384532 0.426435 BFGS: 73 14:58:57 -218.410471 0.387516 BFGS: 74 14:58:57 -218.434993 0.343517 BFGS: 75 14:58:57 -218.456840 0.296595 BFGS: 76 14:58:57 -218.476256 0.246600 BFGS: 77 14:58:57 -218.493475 0.195524 BFGS: 78 14:58:57 -218.508755 0.201757 BFGS: 79 14:58:57 -218.522422 0.202353 BFGS: 80 14:58:57 -218.534945 0.196140 BFGS: 81 14:58:57 -218.547094 0.179985 BFGS: 82 14:58:57 -218.560366 0.147695 BFGS: 83 14:58:58 -218.572878 0.135815 BFGS: 84 14:58:58 -218.585014 0.097415 BFGS: 85 14:58:58 -218.591507 0.072401 BFGS: 86 14:58:58 -218.593291 0.039102 BFGS: 87 14:58:58 -218.593852 0.038900 BFGS: 88 14:58:58 -218.594603 0.042494 BFGS: 89 14:58:58 -218.595603 0.042157 BFGS: 90 14:58:58 -218.596445 0.033895 BFGS: 91 14:58:58 -218.596964 0.028540 BFGS: 92 14:58:58 -218.597291 0.032650 BFGS: 93 14:58:59 -218.597585 0.037220 BFGS: 94 14:58:59 -218.597858 0.037492 BFGS: 95 14:58:59 -218.598096 0.034624 BFGS: 96 14:58:59 -218.598302 0.030948 BFGS: 97 14:58:59 -218.598473 0.028526 BFGS: 98 14:58:59 -218.598624 0.028846 BFGS: 99 14:58:59 -218.598808 0.029354 BFGS: 100 14:58:59 -218.599126 0.029333 BFGS: 101 14:58:59 -218.599794 0.042807 BFGS: 102 14:59:00 -218.600702 0.067936 BFGS: 103 14:59:00 -218.601460 0.052195 BFGS: 104 14:59:00 -218.602907 0.035816 BFGS: 105 14:59:00 -218.603121 0.030902 BFGS: 106 14:59:00 -218.603451 0.017116 BFGS: 107 14:59:00 -218.603519 0.015849 BFGS: 108 14:59:00 -218.603570 0.013790 BFGS: 109 14:59:00 -218.603602 0.015308 BFGS: 110 14:59:00 -218.603635 0.015985 BFGS: 111 14:59:00 -218.603656 0.015316 BFGS: 112 14:59:01 -218.603676 0.013957 BFGS: 113 14:59:01 -218.603702 0.012013 BFGS: 114 14:59:01 -218.603747 0.011508 BFGS: 115 14:59:01 -218.603807 0.013578 BFGS: 116 14:59:01 -218.603864 0.012023 BFGS: 117 14:59:01 -218.603898 0.007913 BFGS: 118 14:59:01 -218.603915 0.004320 BFGS: 119 14:59:01 -218.603923 0.003061 BFGS: 120 14:59:01 -218.603927 0.002242 BFGS: 121 14:59:01 -218.603928 0.001287 BFGS: 122 14:59:01 -218.603928 0.000583 BFGS: 123 14:59:01 -218.603928 0.000272 BFGS: 124 14:59:01 -218.603928 0.000231 BFGS: 125 14:59:01 -218.603928 0.000194 BFGS: 126 14:59:01 -218.603928 0.000115 BFGS: 127 14:59:01 -218.603928 0.000043 BFGS: 128 14:59:01 -218.603928 0.000031 BFGS: 129 14:59:01 -218.603928 0.000021 BFGS: 130 14:59:01 -218.603928 0.000013 BFGS: 131 14:59:02 -218.603928 0.000005 BFGS: 132 14:59:02 -218.603928 0.000001 BFGS: 133 14:59:02 -218.603928 0.000000 BFGS: 134 14:59:02 -218.603928 0.000000 BFGS: 135 14:59:02 -218.603928 0.000000 BFGS: 136 14:59:02 -218.603928 0.000000 Minimization converged after 136 steps. Maximum force component: 4.909313368805721e-09 eV/Angstrom Maximum stress component: 3.1013138197962445e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[8.86418483e-01 6.75504749e-01 7.68050818e-02] [1.13581517e-01 6.75504749e-01 4.23194918e-01] [3.86418483e-01 1.75504749e-01 7.68050818e-02] [6.13581517e-01 1.75504749e-01 4.23194918e-01] [1.13581517e-01 3.24495251e-01 9.23194918e-01] [8.86418483e-01 3.24495251e-01 5.76805082e-01] [6.13581517e-01 8.24495251e-01 9.23194918e-01] [3.86418483e-01 8.24495251e-01 5.76805082e-01] [1.00000000e+00 4.11692955e-01 2.50000000e-01] [5.00000000e-01 9.11692955e-01 2.50000000e-01] [4.06281649e-17 5.88307045e-01 7.50000000e-01] [5.00000000e-01 8.83070451e-02 7.50000000e-01] [9.04354021e-01 9.11411953e-01 4.20477196e-01] [9.56459794e-02 9.11411953e-01 7.95228045e-02] [4.04354021e-01 4.11411953e-01 4.20477196e-01] [5.95645979e-01 4.11411953e-01 7.95228045e-02] [9.56459794e-02 8.85880467e-02 5.79522804e-01] [9.04354021e-01 8.85880467e-02 9.20477196e-01] [5.95645979e-01 5.88588047e-01 5.79522804e-01] [4.04354021e-01 5.88588047e-01 9.20477196e-01] [7.81420694e-01 3.81578497e-01 2.82894775e-01] [2.18579306e-01 3.81578497e-01 2.17105225e-01] [2.81420694e-01 8.81578497e-01 2.82894775e-01] [7.18579306e-01 8.81578497e-01 2.17105225e-01] [2.18579306e-01 6.18421503e-01 7.17105225e-01] [7.81420694e-01 6.18421503e-01 7.82894775e-01] [7.18579306e-01 1.18421503e-01 7.17105225e-01] [2.81420694e-01 1.18421503e-01 7.82894775e-01]] cellpar = Cell([[13.571757614511679, 1.5238174567469332e-17, -0.7166956573285062], [6.3162694013138015e-18, 5.2742646376078675, -1.1916643090322716e-17], [0.9082417593550135, -1.0963257901441111e-17, 5.615036492820748]]) forces = [[ 4.12594798e-10 2.23053839e-09 -4.90931337e-09] [-4.12594798e-10 2.23053839e-09 4.90931337e-09] [ 4.12594798e-10 2.23053839e-09 -4.90931337e-09] [-4.12594798e-10 2.23053839e-09 4.90931337e-09] [-4.12594798e-10 -2.23053839e-09 4.90931337e-09] [ 4.12594798e-10 -2.23053839e-09 -4.90931337e-09] [-4.12594798e-10 -2.23053839e-09 4.90931337e-09] [ 4.12594798e-10 -2.23053839e-09 -4.90931337e-09] [-3.02997075e-27 -2.52955303e-09 5.71529285e-27] [-3.02939117e-27 -2.52955303e-09 5.71470382e-27] [ 3.02921205e-27 2.52955303e-09 -5.71581120e-27] [ 3.02921205e-27 2.52955303e-09 -5.71581120e-27] [-8.07344401e-10 3.34273618e-09 1.15511936e-09] [ 8.07344401e-10 3.34273618e-09 -1.15511936e-09] [-8.07344401e-10 3.34273618e-09 1.15511936e-09] [ 8.07344401e-10 3.34273618e-09 -1.15511936e-09] [ 8.07344401e-10 -3.34273618e-09 -1.15511936e-09] [-8.07344401e-10 -3.34273618e-09 1.15511936e-09] [ 8.07344401e-10 -3.34273618e-09 -1.15511936e-09] [-8.07344401e-10 -3.34273618e-09 1.15511936e-09] [-1.91956505e-09 -1.94651078e-10 -6.81318691e-11] [ 1.91956505e-09 -1.94651078e-10 6.81318691e-11] [-1.91956505e-09 -1.94651078e-10 -6.81318691e-11] [ 1.91956505e-09 -1.94651078e-10 6.81318691e-11] [ 1.91956505e-09 1.94651078e-10 6.81318691e-11] [-1.91956505e-09 1.94651078e-10 -6.81318691e-11] [ 1.91956505e-09 1.94651078e-10 6.81318691e-11] [-1.91956505e-09 1.94651078e-10 -6.81318691e-11]] stress = [-3.10131382e-10 -9.26270507e-11 -1.34413027e-10 -1.76673195e-29 1.06455792e-11 3.55253429e-28] energy per atom = -7.807283153796673 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0