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_002 ==== 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 16:18:21 -184.720998 9.3619 BFGS: 1 16:18:21 -187.065782 9.2470 BFGS: 2 16:18:21 -188.814940 9.0538 BFGS: 3 16:18:21 -190.325872 8.8585 BFGS: 4 16:18:21 -191.687204 8.6609 BFGS: 5 16:18:21 -192.940938 8.4639 BFGS: 6 16:18:21 -194.111285 8.2684 BFGS: 7 16:18:21 -195.213670 8.0750 BFGS: 8 16:18:21 -196.258546 7.8837 BFGS: 9 16:18:21 -197.253331 7.6949 BFGS: 10 16:18:21 -198.203495 7.5085 BFGS: 11 16:18:21 -199.113202 7.3247 BFGS: 12 16:18:21 -199.985719 7.1434 BFGS: 13 16:18:21 -200.823675 6.9646 BFGS: 14 16:18:21 -201.629235 6.7884 BFGS: 15 16:18:21 -202.404218 6.6147 BFGS: 16 16:18:21 -203.150177 6.4435 BFGS: 17 16:18:21 -203.868465 6.2749 BFGS: 18 16:18:21 -204.560281 6.1087 BFGS: 19 16:18:21 -205.226698 5.9450 BFGS: 20 16:18:21 -205.868689 5.7837 BFGS: 21 16:18:21 -206.487135 5.6248 BFGS: 22 16:18:21 -207.082839 5.4682 BFGS: 23 16:18:21 -207.656551 5.3139 BFGS: 24 16:18:21 -208.208986 5.1618 BFGS: 25 16:18:21 -208.740850 5.0120 BFGS: 26 16:18:21 -209.252847 4.8644 BFGS: 27 16:18:21 -209.745693 4.7188 BFGS: 28 16:18:21 -210.219913 4.5754 BFGS: 29 16:18:21 -210.675950 4.4339 BFGS: 30 16:18:21 -211.114330 4.2944 BFGS: 31 16:18:21 -211.535555 4.1569 BFGS: 32 16:18:21 -211.940101 4.0212 BFGS: 33 16:18:21 -212.328420 3.8874 BFGS: 34 16:18:21 -212.700936 3.7555 BFGS: 35 16:18:21 -213.058050 3.6255 BFGS: 36 16:18:21 -213.400136 3.4974 BFGS: 37 16:18:21 -213.727546 3.3714 BFGS: 38 16:18:21 -214.040614 3.2475 BFGS: 39 16:18:21 -214.339639 3.1253 BFGS: 40 16:18:21 -214.624928 3.0051 BFGS: 41 16:18:21 -214.896777 2.8868 BFGS: 42 16:18:21 -215.155476 2.7704 BFGS: 43 16:18:21 -215.401331 2.6562 BFGS: 44 16:18:21 -215.634650 2.5441 BFGS: 45 16:18:21 -215.855745 2.4340 BFGS: 46 16:18:21 -216.064932 2.3261 BFGS: 47 16:18:21 -216.262522 2.2201 BFGS: 48 16:18:21 -216.448828 2.1162 BFGS: 49 16:18:21 -216.624157 2.0142 BFGS: 50 16:18:21 -216.788812 1.9142 BFGS: 51 16:18:21 -216.943093 1.8160 BFGS: 52 16:18:21 -217.087296 1.7198 BFGS: 53 16:18:21 -217.221712 1.6254 BFGS: 54 16:18:21 -217.346631 1.5328 BFGS: 55 16:18:21 -217.462339 1.4420 BFGS: 56 16:18:21 -217.569121 1.3531 BFGS: 57 16:18:21 -217.667262 1.2659 BFGS: 58 16:18:21 -217.757047 1.1806 BFGS: 59 16:18:21 -217.838762 1.0971 BFGS: 60 16:18:21 -217.912697 1.0155 BFGS: 61 16:18:21 -217.979146 0.9357 BFGS: 62 16:18:21 -218.038410 0.8579 BFGS: 63 16:18:21 -218.090800 0.7820 BFGS: 64 16:18:21 -218.136638 0.7082 BFGS: 65 16:18:21 -218.176265 0.6366 BFGS: 66 16:18:21 -218.210041 0.5672 BFGS: 67 16:18:21 -218.238361 0.5004 BFGS: 68 16:18:21 -218.261661 0.4364 BFGS: 69 16:18:21 -218.280446 0.3756 BFGS: 70 16:18:21 -218.295315 0.3187 BFGS: 71 16:18:21 -218.307018 0.3578 BFGS: 72 16:18:21 -218.316517 0.4006 BFGS: 73 16:18:22 -218.325025 0.4381 BFGS: 74 16:18:22 -218.333860 0.4692 BFGS: 75 16:18:22 -218.344083 0.4930 BFGS: 76 16:18:22 -218.356292 0.5093 BFGS: 77 16:18:22 -218.370697 0.5181 BFGS: 78 16:18:22 -218.387269 0.5193 BFGS: 79 16:18:22 -218.405824 0.5130 BFGS: 80 16:18:22 -218.426060 0.4989 BFGS: 81 16:18:22 -218.447563 0.4766 BFGS: 82 16:18:22 -218.469799 0.4453 BFGS: 83 16:18:22 -218.489962 0.4085 BFGS: 84 16:18:22 -218.507736 0.3671 BFGS: 85 16:18:22 -218.523207 0.3215 BFGS: 86 16:18:22 -218.536452 0.2719 BFGS: 87 16:18:22 -218.547565 0.2185 BFGS: 88 16:18:22 -218.556688 0.1611 BFGS: 89 16:18:22 -218.564076 0.1521 BFGS: 90 16:18:22 -218.570283 0.1926 BFGS: 91 16:18:22 -218.574874 0.1990 BFGS: 92 16:18:22 -218.580600 0.1735 BFGS: 93 16:18:22 -218.583987 0.1311 BFGS: 94 16:18:22 -218.585664 0.0973 BFGS: 95 16:18:22 -218.586554 0.0817 BFGS: 96 16:18:22 -218.587439 0.0738 BFGS: 97 16:18:22 -218.588518 0.0707 BFGS: 98 16:18:22 -218.590025 0.0686 BFGS: 99 16:18:22 -218.591783 0.0636 BFGS: 100 16:18:22 -218.593311 0.0549 BFGS: 101 16:18:22 -218.594358 0.0458 BFGS: 102 16:18:22 -218.595042 0.0387 BFGS: 103 16:18:22 -218.595718 0.0349 BFGS: 104 16:18:22 -218.596678 0.0511 BFGS: 105 16:18:22 -218.597897 0.0666 BFGS: 106 16:18:22 -218.599203 0.0693 BFGS: 107 16:18:22 -218.600421 0.0552 BFGS: 108 16:18:22 -218.601357 0.0373 BFGS: 109 16:18:22 -218.601967 0.0300 BFGS: 110 16:18:22 -218.602401 0.0242 BFGS: 111 16:18:22 -218.602641 0.0206 BFGS: 112 16:18:22 -218.602792 0.0198 BFGS: 113 16:18:22 -218.602897 0.0197 BFGS: 114 16:18:22 -218.602958 0.0199 BFGS: 115 16:18:22 -218.603002 0.0203 BFGS: 116 16:18:22 -218.603053 0.0207 BFGS: 117 16:18:22 -218.603124 0.0208 BFGS: 118 16:18:22 -218.603205 0.0203 BFGS: 119 16:18:22 -218.603289 0.0189 BFGS: 120 16:18:22 -218.603389 0.0172 BFGS: 121 16:18:22 -218.603536 0.0210 BFGS: 122 16:18:22 -218.603726 0.0231 BFGS: 123 16:18:22 -218.603872 0.0150 BFGS: 124 16:18:22 -218.603920 0.0047 BFGS: 125 16:18:22 -218.603927 0.0014 BFGS: 126 16:18:22 -218.603928 0.0009 BFGS: 127 16:18:22 -218.603928 0.0007 BFGS: 128 16:18:22 -218.603928 0.0006 BFGS: 129 16:18:22 -218.603928 0.0004 BFGS: 130 16:18:22 -218.603928 0.0002 BFGS: 131 16:18:22 -218.603928 0.0001 BFGS: 132 16:18:22 -218.603928 0.0000 BFGS: 133 16:18:22 -218.603928 0.0000 BFGS: 134 16:18:22 -218.603928 0.0000 BFGS: 135 16:18:22 -218.603928 0.0000 BFGS: 136 16:18:22 -218.603928 0.0000 BFGS: 137 16:18:22 -218.603928 0.0000 BFGS: 138 16:18:22 -218.603928 0.0000 BFGS: 139 16:18:22 -218.603928 0.0000 BFGS: 140 16:18:22 -218.603928 0.0000 BFGS: 141 16:18:22 -218.603928 0.0000 BFGS: 142 16:18:22 -218.603928 0.0000 BFGS: 143 16:18:22 -218.603928 0.0000 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 16:18:24 -181.184747 9.9824 BFGS: 1 16:18:24 -183.668529 9.6507 BFGS: 2 16:18:24 -185.792565 9.3530 BFGS: 3 16:18:24 -187.671982 9.0728 BFGS: 4 16:18:24 -189.367147 8.8056 BFGS: 5 16:18:24 -190.917264 8.5490 BFGS: 6 16:18:24 -192.349351 8.3011 BFGS: 7 16:18:24 -193.682871 8.0610 BFGS: 8 16:18:24 -194.929489 7.7497 BFGS: 9 16:18:24 -196.093656 7.4504 BFGS: 10 16:18:24 -197.204481 7.2363 BFGS: 11 16:18:24 -198.261023 6.9980 BFGS: 12 16:18:24 -199.272641 6.7801 BFGS: 13 16:18:24 -200.241803 6.5629 BFGS: 14 16:18:24 -201.172142 6.3526 BFGS: 15 16:18:24 -202.065911 6.1465 BFGS: 16 16:18:24 -202.925141 5.9449 BFGS: 17 16:18:24 -203.751456 5.7475 BFGS: 18 16:18:24 -204.546249 5.5541 BFGS: 19 16:18:24 -205.310720 5.3644 BFGS: 20 16:18:24 -206.045594 5.1784 BFGS: 21 16:18:24 -206.750365 4.9963 BFGS: 22 16:18:24 -207.426184 4.8180 BFGS: 23 16:18:24 -208.074085 4.6433 BFGS: 24 16:18:24 -208.695009 4.4721 BFGS: 25 16:18:24 -209.289820 4.3042 BFGS: 26 16:18:24 -209.859304 4.1396 BFGS: 27 16:18:24 -210.404212 3.9783 BFGS: 28 16:18:24 -210.925256 3.8200 BFGS: 29 16:18:24 -211.423105 3.6648 BFGS: 30 16:18:24 -211.898397 3.5128 BFGS: 31 16:18:24 -212.351753 3.3639 BFGS: 32 16:18:24 -212.783773 3.2178 BFGS: 33 16:18:24 -213.194996 3.0744 BFGS: 34 16:18:24 -213.585950 2.9336 BFGS: 35 16:18:24 -213.957136 2.8000 BFGS: 36 16:18:24 -214.309066 2.6726 BFGS: 37 16:18:24 -214.642230 2.5475 BFGS: 38 16:18:24 -214.957105 2.4248 BFGS: 39 16:18:24 -215.254154 2.3043 BFGS: 40 16:18:24 -215.533825 2.1862 BFGS: 41 16:18:24 -215.796555 2.0703 BFGS: 42 16:18:24 -216.042777 1.9567 BFGS: 43 16:18:24 -216.272919 1.8454 BFGS: 44 16:18:24 -216.487408 1.7363 BFGS: 45 16:18:24 -216.686673 1.6296 BFGS: 46 16:18:24 -216.871147 1.5252 BFGS: 47 16:18:24 -217.041264 1.4231 BFGS: 48 16:18:24 -217.197465 1.3234 BFGS: 49 16:18:24 -217.340192 1.2262 BFGS: 50 16:18:24 -217.469893 1.1315 BFGS: 51 16:18:24 -217.587020 1.0395 BFGS: 52 16:18:24 -217.692018 0.9502 BFGS: 53 16:18:24 -217.785246 0.8639 BFGS: 54 16:18:24 -217.867143 0.7807 BFGS: 55 16:18:24 -217.938187 0.7010 BFGS: 56 16:18:24 -217.998886 0.6254 BFGS: 57 16:18:24 -218.049785 0.5544 BFGS: 58 16:18:24 -218.091491 0.4889 BFGS: 59 16:18:24 -218.124693 0.4301 BFGS: 60 16:18:24 -218.150218 0.3794 BFGS: 61 16:18:24 -218.169122 0.3385 BFGS: 62 16:18:24 -218.182862 0.3483 BFGS: 63 16:18:24 -218.193601 0.4013 BFGS: 64 16:18:24 -218.204307 0.4446 BFGS: 65 16:18:24 -218.217549 0.4760 BFGS: 66 16:18:24 -218.234345 0.4955 BFGS: 67 16:18:24 -218.254632 0.5041 BFGS: 68 16:18:24 -218.278297 0.5100 BFGS: 69 16:18:24 -218.303880 0.5035 BFGS: 70 16:18:24 -218.330585 0.4860 BFGS: 71 16:18:24 -218.357695 0.4597 BFGS: 72 16:18:24 -218.384532 0.4264 BFGS: 73 16:18:24 -218.410471 0.3875 BFGS: 74 16:18:24 -218.434993 0.3435 BFGS: 75 16:18:24 -218.456840 0.2966 BFGS: 76 16:18:24 -218.476256 0.2466 BFGS: 77 16:18:24 -218.493475 0.1955 BFGS: 78 16:18:24 -218.508755 0.2018 BFGS: 79 16:18:24 -218.522422 0.2024 BFGS: 80 16:18:24 -218.534945 0.1961 BFGS: 81 16:18:24 -218.547094 0.1800 BFGS: 82 16:18:24 -218.560366 0.1477 BFGS: 83 16:18:25 -218.572878 0.1358 BFGS: 84 16:18:25 -218.585014 0.0974 BFGS: 85 16:18:25 -218.591507 0.0724 BFGS: 86 16:18:25 -218.593291 0.0391 BFGS: 87 16:18:25 -218.593852 0.0389 BFGS: 88 16:18:25 -218.594603 0.0425 BFGS: 89 16:18:25 -218.595603 0.0422 BFGS: 90 16:18:25 -218.596445 0.0339 BFGS: 91 16:18:25 -218.596964 0.0285 BFGS: 92 16:18:25 -218.597291 0.0327 BFGS: 93 16:18:25 -218.597585 0.0372 BFGS: 94 16:18:25 -218.597858 0.0375 BFGS: 95 16:18:25 -218.598096 0.0346 BFGS: 96 16:18:25 -218.598302 0.0309 BFGS: 97 16:18:25 -218.598473 0.0285 BFGS: 98 16:18:25 -218.598624 0.0288 BFGS: 99 16:18:25 -218.598808 0.0294 BFGS: 100 16:18:25 -218.599126 0.0293 BFGS: 101 16:18:25 -218.599794 0.0428 BFGS: 102 16:18:25 -218.600702 0.0679 BFGS: 103 16:18:25 -218.601460 0.0522 BFGS: 104 16:18:25 -218.602907 0.0358 BFGS: 105 16:18:25 -218.603121 0.0309 BFGS: 106 16:18:25 -218.603451 0.0171 BFGS: 107 16:18:25 -218.603519 0.0158 BFGS: 108 16:18:25 -218.603570 0.0138 BFGS: 109 16:18:25 -218.603602 0.0153 BFGS: 110 16:18:25 -218.603635 0.0160 BFGS: 111 16:18:25 -218.603656 0.0153 BFGS: 112 16:18:25 -218.603676 0.0140 BFGS: 113 16:18:25 -218.603702 0.0120 BFGS: 114 16:18:25 -218.603747 0.0115 BFGS: 115 16:18:25 -218.603807 0.0136 BFGS: 116 16:18:25 -218.603864 0.0120 BFGS: 117 16:18:25 -218.603898 0.0079 BFGS: 118 16:18:25 -218.603915 0.0043 BFGS: 119 16:18:25 -218.603923 0.0031 BFGS: 120 16:18:25 -218.603927 0.0022 BFGS: 121 16:18:25 -218.603928 0.0013 BFGS: 122 16:18:25 -218.603928 0.0006 BFGS: 123 16:18:25 -218.603928 0.0003 BFGS: 124 16:18:25 -218.603928 0.0002 BFGS: 125 16:18:25 -218.603928 0.0002 BFGS: 126 16:18:25 -218.603928 0.0001 BFGS: 127 16:18:25 -218.603928 0.0000 BFGS: 128 16:18:25 -218.603928 0.0000 BFGS: 129 16:18:25 -218.603928 0.0000 BFGS: 130 16:18:25 -218.603928 0.0000 BFGS: 131 16:18:25 -218.603928 0.0000 BFGS: 132 16:18:25 -218.603928 0.0000 BFGS: 133 16:18:25 -218.603928 0.0000 BFGS: 134 16:18:25 -218.603928 0.0000 BFGS: 135 16:18:25 -218.603928 0.0000 BFGS: 136 16:18:25 -218.603928 0.0000 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