element(s): ['Al', 'Pd'] AFLOW prototype label: A21B8_tI116_88_a5f_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.056', '0.82190564', '0.55379767', '0.16116529', '0.77421478', '0.24800641', '0.16353389', '0.8238514', '0.21751927', '0.96051632', '0.89986825', '0.21785777', '0.74084987', '0.89505806', '0.093977104', '0.82270595', '0.10084767', '0.093215685', '0.11912843', '0.96991543', '0.60022847', '0.96380826', '0.16804651'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.55379767 0.41116529 0.89921478] [0.24800641 0.41353389 0.9488514 ] [0.21751927 0.21051632 0.02486825] [0.21785777 0.99084987 0.02005806] [0.5939771 0.57270595 0.72584767] [0.09321569 0.36912843 0.09491543] [0.10022847 0.71380826 0.79304651]] spacegroup = 88 cell = [[13.056, 0, 0], [0, 13.056, 0], [0, 0, 10.7308]] ========================================= Step Time Energy fmax BFGS: 0 12:44:50 -542.991482 0.340691 BFGS: 1 12:44:50 -543.054139 0.303646 BFGS: 2 12:44:50 -543.360085 0.250248 BFGS: 3 12:44:50 -543.375784 0.247230 BFGS: 4 12:44:50 -543.469747 0.225760 BFGS: 5 12:44:50 -543.523468 0.207505 BFGS: 6 12:44:50 -543.548355 0.199346 BFGS: 7 12:44:51 -543.568865 0.193793 BFGS: 8 12:44:51 -543.592291 0.187385 BFGS: 9 12:44:51 -543.624589 0.176395 BFGS: 10 12:44:51 -543.649693 0.164846 BFGS: 11 12:44:52 -543.665579 0.155570 BFGS: 12 12:44:52 -543.681513 0.145619 BFGS: 13 12:44:52 -543.707765 0.127313 BFGS: 14 12:44:52 -543.734863 0.107701 BFGS: 15 12:44:53 -543.760449 0.088793 BFGS: 16 12:44:53 -543.781169 0.071081 BFGS: 17 12:44:53 -543.792634 0.072393 BFGS: 18 12:44:53 -543.797848 0.073408 BFGS: 19 12:44:54 -543.809975 0.071555 BFGS: 20 12:44:54 -543.821180 0.060484 BFGS: 21 12:44:55 -543.832152 0.075904 BFGS: 22 12:44:55 -543.839101 0.082290 BFGS: 23 12:44:55 -543.845969 0.077560 BFGS: 24 12:44:56 -543.855592 0.065702 BFGS: 25 12:44:56 -543.869109 0.065927 BFGS: 26 12:44:56 -543.881469 0.058840 BFGS: 27 12:44:57 -543.888667 0.054672 BFGS: 28 12:44:57 -543.892921 0.053863 BFGS: 29 12:44:57 -543.897937 0.056695 BFGS: 30 12:44:58 -543.903895 0.052758 BFGS: 31 12:44:58 -543.908114 0.040193 BFGS: 32 12:44:58 -543.910007 0.043903 BFGS: 33 12:44:58 -543.911266 0.046335 BFGS: 34 12:44:59 -543.913208 0.049165 BFGS: 35 12:44:59 -543.916113 0.051959 BFGS: 36 12:44:59 -543.919117 0.053083 BFGS: 37 12:44:59 -543.921242 0.051892 BFGS: 38 12:44:59 -543.922976 0.050096 BFGS: 39 12:44:59 -543.925482 0.048416 BFGS: 40 12:45:00 -543.929909 0.047825 BFGS: 41 12:45:00 -543.936386 0.051674 BFGS: 42 12:45:00 -543.943433 0.065811 BFGS: 43 12:45:00 -543.949972 0.077064 BFGS: 44 12:45:00 -543.957036 0.078054 BFGS: 45 12:45:00 -543.967250 0.083114 BFGS: 46 12:45:00 -543.977670 0.083780 BFGS: 47 12:45:00 -543.988303 0.080015 BFGS: 48 12:45:01 -543.997727 0.072188 BFGS: 49 12:45:01 -544.005103 0.065987 BFGS: 50 12:45:01 -544.010589 0.064382 BFGS: 51 12:45:01 -544.018889 0.061356 BFGS: 52 12:45:01 -544.026753 0.069658 BFGS: 53 12:45:02 -544.035645 0.079192 BFGS: 54 12:45:02 -544.038212 0.076010 BFGS: 55 12:45:02 -544.039626 0.074017 BFGS: 56 12:45:02 -544.041242 0.072939 BFGS: 57 12:45:02 -544.043957 0.074891 BFGS: 58 12:45:02 -544.046367 0.079665 BFGS: 59 12:45:02 -544.047850 0.084542 BFGS: 60 12:45:03 -544.048801 0.087372 BFGS: 61 12:45:03 -544.050042 0.089355 BFGS: 62 12:45:03 -544.051885 0.089968 BFGS: 63 12:45:03 -544.053821 0.088162 BFGS: 64 12:45:03 -544.055131 0.084904 BFGS: 65 12:45:03 -544.056027 0.082161 BFGS: 66 12:45:03 -544.057251 0.079434 BFGS: 67 12:45:04 -544.059528 0.076159 BFGS: 68 12:45:04 -544.062899 0.073418 BFGS: 69 12:45:04 -544.066231 0.072923 BFGS: 70 12:45:04 -544.068587 0.074315 BFGS: 71 12:45:04 -544.070743 0.075686 BFGS: 72 12:45:04 -544.074597 0.076192 BFGS: 73 12:45:04 -544.078736 0.074848 BFGS: 74 12:45:05 -544.082904 0.072641 BFGS: 75 12:45:05 -544.087105 0.069977 BFGS: 76 12:45:05 -544.091298 0.067064 BFGS: 77 12:45:05 -544.095435 0.064008 BFGS: 78 12:45:06 -544.099478 0.060876 BFGS: 79 12:45:06 -544.103397 0.057694 BFGS: 80 12:45:06 -544.107174 0.054491 BFGS: 81 12:45:06 -544.110800 0.051289 BFGS: 82 12:45:07 -544.114271 0.048115 BFGS: 83 12:45:07 -544.117586 0.044972 BFGS: 84 12:45:07 -544.120747 0.041861 BFGS: 85 12:45:07 -544.123755 0.038781 BFGS: 86 12:45:08 -544.126617 0.035733 BFGS: 87 12:45:08 -544.129339 0.033168 BFGS: 88 12:45:08 -544.131927 0.033247 BFGS: 89 12:45:09 -544.134384 0.033210 BFGS: 90 12:45:09 -544.136716 0.033467 BFGS: 91 12:45:09 -544.138926 0.033643 BFGS: 92 12:45:10 -544.141021 0.033696 BFGS: 93 12:45:10 -544.143003 0.033609 BFGS: 94 12:45:10 -544.144876 0.033379 BFGS: 95 12:45:10 -544.146643 0.032987 BFGS: 96 12:45:11 -544.148309 0.032435 BFGS: 97 12:45:11 -544.149874 0.031681 BFGS: 98 12:45:11 -544.151348 0.030743 BFGS: 99 12:45:11 -544.152729 0.029518 BFGS: 100 12:45:12 -544.154033 0.028082 BFGS: 101 12:45:12 -544.155250 0.026153 BFGS: 102 12:45:12 -544.156414 0.024032 BFGS: 103 12:45:12 -544.157483 0.020733 BFGS: 104 12:45:12 -544.158529 0.017299 BFGS: 105 12:45:12 -544.159465 0.014777 BFGS: 106 12:45:13 -544.160239 0.012654 BFGS: 107 12:45:13 -544.161029 0.011393 BFGS: 108 12:45:13 -544.161463 0.009590 BFGS: 109 12:45:13 -544.161652 0.007071 BFGS: 110 12:45:13 -544.161699 0.006003 BFGS: 111 12:45:14 -544.161857 0.003356 BFGS: 112 12:45:14 -544.161910 0.002544 BFGS: 113 12:45:14 -544.161928 0.002195 BFGS: 114 12:45:14 -544.161934 0.002103 BFGS: 115 12:45:14 -544.161942 0.001885 BFGS: 116 12:45:15 -544.161952 0.001516 BFGS: 117 12:45:15 -544.161959 0.001135 BFGS: 118 12:45:15 -544.161962 0.001000 BFGS: 119 12:45:15 -544.161964 0.001062 BFGS: 120 12:45:16 -544.161967 0.001044 BFGS: 121 12:45:16 -544.161970 0.000870 BFGS: 122 12:45:16 -544.161973 0.000543 BFGS: 123 12:45:16 -544.161974 0.000543 BFGS: 124 12:45:16 -544.161975 0.000537 BFGS: 125 12:45:17 -544.161975 0.000503 BFGS: 126 12:45:17 -544.161975 0.000436 BFGS: 127 12:45:17 -544.161976 0.000370 BFGS: 128 12:45:17 -544.161976 0.000431 BFGS: 129 12:45:18 -544.161977 0.000376 BFGS: 130 12:45:18 -544.161977 0.000264 BFGS: 131 12:45:18 -544.161977 0.000188 BFGS: 132 12:45:18 -544.161977 0.000124 BFGS: 133 12:45:19 -544.161977 0.000067 BFGS: 134 12:45:19 -544.161977 0.000055 BFGS: 135 12:45:19 -544.161977 0.000050 BFGS: 136 12:45:19 -544.161977 0.000042 BFGS: 137 12:45:19 -544.161977 0.000030 BFGS: 138 12:45:19 -544.161977 0.000023 BFGS: 139 12:45:19 -544.161977 0.000015 BFGS: 140 12:45:19 -544.161977 0.000012 BFGS: 141 12:45:20 -544.161977 0.000012 BFGS: 142 12:45:20 -544.161977 0.000011 BFGS: 143 12:45:20 -544.161977 0.000008 BFGS: 144 12:45:20 -544.161977 0.000005 BFGS: 145 12:45:21 -544.161977 0.000002 BFGS: 146 12:45:21 -544.161977 0.000001 BFGS: 147 12:45:21 -544.161977 0.000000 BFGS: 148 12:45:21 -544.161977 0.000000 Minimization converged after 148 steps. Maximum force component: 3.647198189391232e-09 eV/Angstrom Maximum stress component: 1.114667686505927e-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', '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', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 1.54637368e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.50454672e-32 7.50000000e-01] [5.66872363e-01 4.16172521e-01 9.02215455e-01] [9.33127637e-01 8.38274787e-02 4.02215455e-01] [5.83827479e-01 6.68723630e-02 1.52215455e-01] [9.16172521e-01 4.33127637e-01 6.52215455e-01] [4.33127637e-01 8.38274787e-02 3.47784545e-01] [6.68723630e-02 4.16172521e-01 8.47784545e-01] [4.16172521e-01 4.33127637e-01 9.77845454e-02] [8.38274787e-02 6.68723630e-02 5.97784545e-01] [6.68723630e-02 9.16172521e-01 4.02215455e-01] [4.33127637e-01 5.83827479e-01 9.02215455e-01] [8.38274787e-02 5.66872363e-01 6.52215455e-01] [4.16172521e-01 9.33127637e-01 1.52215455e-01] [9.33127637e-01 5.83827479e-01 8.47784545e-01] [5.66872363e-01 9.16172521e-01 3.47784545e-01] [9.16172521e-01 9.33127637e-01 5.97784545e-01] [5.83827479e-01 5.66872363e-01 9.77845454e-02] [2.64804346e-01 4.03841356e-01 9.27407766e-01] [2.35195654e-01 9.61586439e-02 4.27407766e-01] [5.96158644e-01 7.64804346e-01 1.77407766e-01] [9.03841356e-01 7.35195654e-01 6.77407766e-01] [7.35195654e-01 9.61586439e-02 3.22592234e-01] [7.64804346e-01 4.03841356e-01 8.22592234e-01] [4.03841356e-01 7.35195654e-01 7.25922340e-02] [9.61586439e-02 7.64804346e-01 5.72592234e-01] [7.64804346e-01 9.03841356e-01 4.27407766e-01] [7.35195654e-01 5.96158644e-01 9.27407766e-01] [9.61586439e-02 2.64804346e-01 6.77407766e-01] [4.03841356e-01 2.35195654e-01 1.77407766e-01] [2.35195654e-01 5.96158644e-01 8.22592234e-01] [2.64804346e-01 9.03841356e-01 3.22592234e-01] [9.03841356e-01 2.35195654e-01 5.72592234e-01] [5.96158644e-01 2.64804346e-01 7.25922340e-02] [2.26297832e-01 2.09846612e-01 2.05407975e-02] [2.73702168e-01 2.90153388e-01 5.20540797e-01] [7.90153388e-01 7.26297832e-01 2.70540797e-01] [7.09846612e-01 7.73702168e-01 7.70540797e-01] [7.73702168e-01 2.90153388e-01 2.29459203e-01] [7.26297832e-01 2.09846612e-01 7.29459203e-01] [2.09846612e-01 7.73702168e-01 9.79459203e-01] [2.90153388e-01 7.26297832e-01 4.79459203e-01] [7.26297832e-01 7.09846612e-01 5.20540797e-01] [7.73702168e-01 7.90153388e-01 2.05407975e-02] [2.90153388e-01 2.26297832e-01 7.70540797e-01] [2.09846612e-01 2.73702168e-01 2.70540797e-01] [2.73702168e-01 7.90153388e-01 7.29459203e-01] [2.26297832e-01 7.09846612e-01 2.29459203e-01] [7.09846612e-01 2.73702168e-01 4.79459203e-01] [7.90153388e-01 2.26297832e-01 9.79459203e-01] [2.15173748e-01 9.87627433e-01 9.93119396e-01] [2.84826252e-01 5.12372567e-01 4.93119396e-01] [1.23725672e-02 7.15173748e-01 2.43119396e-01] [4.87627433e-01 7.84826252e-01 7.43119396e-01] [7.84826252e-01 5.12372567e-01 2.56880604e-01] [7.15173748e-01 9.87627433e-01 7.56880604e-01] [9.87627433e-01 7.84826252e-01 6.88060355e-03] [5.12372567e-01 7.15173748e-01 5.06880604e-01] [7.15173748e-01 4.87627433e-01 4.93119396e-01] [7.84826252e-01 1.23725672e-02 9.93119396e-01] [5.12372567e-01 2.15173748e-01 7.43119396e-01] [9.87627433e-01 2.84826252e-01 2.43119396e-01] [2.84826252e-01 1.23725672e-02 7.56880604e-01] [2.15173748e-01 4.87627433e-01 2.56880604e-01] [4.87627433e-01 2.84826252e-01 5.06880604e-01] [1.23725672e-02 2.15173748e-01 6.88060355e-03] [5.82292553e-01 5.85068854e-01 7.26423907e-01] [9.17707447e-01 9.14931146e-01 2.26423907e-01] [4.14931146e-01 8.22925530e-02 9.76423907e-01] [8.50688543e-02 4.17707447e-01 4.76423907e-01] [4.17707447e-01 9.14931146e-01 5.23576093e-01] [8.22925530e-02 5.85068854e-01 2.35760933e-02] [5.85068854e-01 4.17707447e-01 2.73576093e-01] [9.14931146e-01 8.22925530e-02 7.73576093e-01] [8.22925530e-02 8.50688543e-02 2.26423907e-01] [4.17707447e-01 4.14931146e-01 7.26423907e-01] [9.14931146e-01 5.82292553e-01 4.76423907e-01] [5.85068854e-01 9.17707447e-01 9.76423907e-01] [9.17707447e-01 4.14931146e-01 2.35760933e-02] [5.82292553e-01 8.50688543e-02 5.23576093e-01] [8.50688543e-02 9.17707447e-01 7.73576093e-01] [4.14931146e-01 5.82292553e-01 2.73576093e-01] [1.11809737e-01 3.85109829e-01 8.75077982e-02] [3.88190263e-01 1.14890171e-01 5.87507798e-01] [6.14890171e-01 6.11809737e-01 3.37507798e-01] [8.85109829e-01 8.88190263e-01 8.37507798e-01] [8.88190263e-01 1.14890171e-01 1.62492202e-01] [6.11809737e-01 3.85109829e-01 6.62492202e-01] [3.85109829e-01 8.88190263e-01 9.12492202e-01] [1.14890171e-01 6.11809737e-01 4.12492202e-01] [6.11809737e-01 8.85109829e-01 5.87507798e-01] [8.88190263e-01 6.14890171e-01 8.75077982e-02] [1.14890171e-01 1.11809737e-01 8.37507798e-01] [3.85109829e-01 3.88190263e-01 3.37507798e-01] [3.88190263e-01 6.14890171e-01 6.62492202e-01] [1.11809737e-01 8.85109829e-01 1.62492202e-01] [8.85109829e-01 3.88190263e-01 4.12492202e-01] [6.14890171e-01 1.11809737e-01 9.12492202e-01] [7.78411679e-02 7.20705193e-01 8.09022085e-01] [4.22158832e-01 7.79294807e-01 3.09022085e-01] [2.79294807e-01 5.77841168e-01 5.90220850e-02] [2.20705193e-01 9.22158832e-01 5.59022085e-01] [9.22158832e-01 7.79294807e-01 4.40977915e-01] [5.77841168e-01 7.20705193e-01 9.40977915e-01] [7.20705193e-01 9.22158832e-01 1.90977915e-01] [7.79294807e-01 5.77841168e-01 6.90977915e-01] [5.77841168e-01 2.20705193e-01 3.09022085e-01] [9.22158832e-01 2.79294807e-01 8.09022085e-01] [7.79294807e-01 7.78411679e-02 5.59022085e-01] [7.20705193e-01 4.22158832e-01 5.90220850e-02] [4.22158832e-01 2.79294807e-01 9.40977915e-01] [7.78411679e-02 2.20705193e-01 4.40977915e-01] [2.20705193e-01 4.22158832e-01 6.90977915e-01] [2.79294807e-01 7.78411679e-02 1.90977915e-01]] cellpar = Cell([[12.974917912445001, 2.0912631477782095e-18, -2.464810844156016e-36], [-2.091263147778211e-18, 12.974917912444988, 5.300536186227204e-19], [1.9388240713902946e-36, 4.406313367911761e-19, 10.91907744774207]]) forces = [[-1.03107234e-49 6.39712843e-31 6.72940103e-32] [-6.39712843e-31 -7.99641054e-32 -1.00941015e-31] [-1.03107234e-49 6.39712843e-31 2.61336611e-50] [ 2.38978518e-68 5.43120055e-51 1.34588021e-31] [ 4.30466601e-10 -1.21322091e-09 2.30587830e-11] [-4.30466601e-10 1.21322091e-09 2.30587830e-11] [ 1.21322091e-09 4.30466601e-10 2.30587830e-11] [-1.21322091e-09 -4.30466601e-10 2.30587830e-11] [-4.30466601e-10 1.21322091e-09 -2.30587830e-11] [ 4.30466601e-10 -1.21322091e-09 -2.30587830e-11] [-1.21322091e-09 -4.30466601e-10 -2.30587830e-11] [ 1.21322091e-09 4.30466601e-10 -2.30587830e-11] [ 4.30466601e-10 -1.21322091e-09 2.30587830e-11] [-4.30466601e-10 1.21322091e-09 2.30587830e-11] [ 1.21322091e-09 4.30466601e-10 2.30587830e-11] [-1.21322091e-09 -4.30466601e-10 2.30587830e-11] [-4.30466601e-10 1.21322091e-09 -2.30587830e-11] [ 4.30466601e-10 -1.21322091e-09 -2.30587830e-11] [-1.21322091e-09 -4.30466601e-10 -2.30587830e-11] [ 1.21322091e-09 4.30466601e-10 -2.30587830e-11] [ 3.35185786e-10 -5.82131457e-10 1.32984572e-09] [-3.35185786e-10 5.82131457e-10 1.32984572e-09] [ 5.82131457e-10 3.35185786e-10 1.32984572e-09] [-5.82131457e-10 -3.35185786e-10 1.32984572e-09] [-3.35185786e-10 5.82131457e-10 -1.32984572e-09] [ 3.35185786e-10 -5.82131457e-10 -1.32984572e-09] [-5.82131457e-10 -3.35185786e-10 -1.32984572e-09] [ 5.82131457e-10 3.35185786e-10 -1.32984572e-09] [ 3.35185786e-10 -5.82131457e-10 1.32984572e-09] [-3.35185786e-10 5.82131457e-10 1.32984572e-09] [ 5.82131457e-10 3.35185786e-10 1.32984572e-09] [-5.82131457e-10 -3.35185786e-10 1.32984572e-09] [-3.35185786e-10 5.82131457e-10 -1.32984572e-09] [ 3.35185786e-10 -5.82131457e-10 -1.32984572e-09] [-5.82131457e-10 -3.35185786e-10 -1.32984572e-09] [ 5.82131457e-10 3.35185786e-10 -1.32984572e-09] [ 4.44368707e-10 -1.64705238e-09 -3.36991858e-10] [-4.44368707e-10 1.64705238e-09 -3.36991858e-10] [ 1.64705238e-09 4.44368707e-10 -3.36991858e-10] [-1.64705238e-09 -4.44368707e-10 -3.36991858e-10] [-4.44368707e-10 1.64705238e-09 3.36991858e-10] [ 4.44368707e-10 -1.64705238e-09 3.36991858e-10] [-1.64705238e-09 -4.44368707e-10 3.36991858e-10] [ 1.64705238e-09 4.44368707e-10 3.36991858e-10] [ 4.44368707e-10 -1.64705238e-09 -3.36991858e-10] [-4.44368707e-10 1.64705238e-09 -3.36991858e-10] [ 1.64705238e-09 4.44368707e-10 -3.36991858e-10] [-1.64705238e-09 -4.44368707e-10 -3.36991858e-10] [-4.44368707e-10 1.64705238e-09 3.36991858e-10] [ 4.44368707e-10 -1.64705238e-09 3.36991858e-10] [-1.64705238e-09 -4.44368707e-10 3.36991858e-10] [ 1.64705238e-09 4.44368707e-10 3.36991858e-10] [ 1.14847903e-09 -5.51647431e-10 9.54243324e-10] [-1.14847903e-09 5.51647431e-10 9.54243324e-10] [ 5.51647431e-10 1.14847903e-09 9.54243324e-10] [-5.51647431e-10 -1.14847903e-09 9.54243324e-10] [-1.14847903e-09 5.51647431e-10 -9.54243324e-10] [ 1.14847903e-09 -5.51647431e-10 -9.54243324e-10] [-5.51647431e-10 -1.14847903e-09 -9.54243324e-10] [ 5.51647431e-10 1.14847903e-09 -9.54243324e-10] [ 1.14847903e-09 -5.51647431e-10 9.54243324e-10] [-1.14847903e-09 5.51647431e-10 9.54243324e-10] [ 5.51647431e-10 1.14847903e-09 9.54243324e-10] [-5.51647431e-10 -1.14847903e-09 9.54243324e-10] [-1.14847903e-09 5.51647431e-10 -9.54243324e-10] [ 1.14847903e-09 -5.51647431e-10 -9.54243324e-10] [-5.51647431e-10 -1.14847903e-09 -9.54243324e-10] [ 5.51647431e-10 1.14847903e-09 -9.54243324e-10] [-3.13614110e-10 3.64719819e-09 1.01046690e-09] [ 3.13614110e-10 -3.64719819e-09 1.01046690e-09] [-3.64719819e-09 -3.13614110e-10 1.01046690e-09] [ 3.64719819e-09 3.13614110e-10 1.01046690e-09] [ 3.13614110e-10 -3.64719819e-09 -1.01046690e-09] [-3.13614110e-10 3.64719819e-09 -1.01046690e-09] [ 3.64719819e-09 3.13614110e-10 -1.01046690e-09] [-3.64719819e-09 -3.13614110e-10 -1.01046690e-09] [-3.13614110e-10 3.64719819e-09 1.01046690e-09] [ 3.13614110e-10 -3.64719819e-09 1.01046690e-09] [-3.64719819e-09 -3.13614110e-10 1.01046690e-09] [ 3.64719819e-09 3.13614110e-10 1.01046690e-09] [ 3.13614110e-10 -3.64719819e-09 -1.01046690e-09] [-3.13614110e-10 3.64719819e-09 -1.01046690e-09] [ 3.64719819e-09 3.13614110e-10 -1.01046690e-09] [-3.64719819e-09 -3.13614110e-10 -1.01046690e-09] [-1.11963514e-09 -1.28939196e-09 -7.20938274e-10] [ 1.11963514e-09 1.28939196e-09 -7.20938274e-10] [ 1.28939196e-09 -1.11963514e-09 -7.20938274e-10] [-1.28939196e-09 1.11963514e-09 -7.20938274e-10] [ 1.11963514e-09 1.28939196e-09 7.20938274e-10] [-1.11963514e-09 -1.28939196e-09 7.20938274e-10] [-1.28939196e-09 1.11963514e-09 7.20938274e-10] [ 1.28939196e-09 -1.11963514e-09 7.20938274e-10] [-1.11963514e-09 -1.28939196e-09 -7.20938274e-10] [ 1.11963514e-09 1.28939196e-09 -7.20938274e-10] [ 1.28939196e-09 -1.11963514e-09 -7.20938274e-10] [-1.28939196e-09 1.11963514e-09 -7.20938274e-10] [ 1.11963514e-09 1.28939196e-09 7.20938274e-10] [-1.11963514e-09 -1.28939196e-09 7.20938274e-10] [-1.28939196e-09 1.11963514e-09 7.20938274e-10] [ 1.28939196e-09 -1.11963514e-09 7.20938274e-10] [-1.57440859e-09 4.26177518e-10 -9.05863145e-11] [ 1.57440859e-09 -4.26177518e-10 -9.05863145e-11] [-4.26177518e-10 -1.57440859e-09 -9.05863145e-11] [ 4.26177518e-10 1.57440859e-09 -9.05863145e-11] [ 1.57440859e-09 -4.26177518e-10 9.05863145e-11] [-1.57440859e-09 4.26177518e-10 9.05863145e-11] [ 4.26177518e-10 1.57440859e-09 9.05863145e-11] [-4.26177518e-10 -1.57440859e-09 9.05863145e-11] [-1.57440859e-09 4.26177518e-10 -9.05863145e-11] [ 1.57440859e-09 -4.26177518e-10 -9.05863145e-11] [-4.26177518e-10 -1.57440859e-09 -9.05863145e-11] [ 4.26177518e-10 1.57440859e-09 -9.05863145e-11] [ 1.57440859e-09 -4.26177518e-10 9.05863145e-11] [-1.57440859e-09 4.26177518e-10 9.05863145e-11] [ 4.26177518e-10 1.57440859e-09 9.05863145e-11] [-4.26177518e-10 -1.57440859e-09 9.05863145e-11]] stress = [-4.34981955e-11 -4.34981955e-11 -1.11466769e-10 2.30902098e-29 -1.74004264e-34 6.20050991e-46] energy per atom = -4.6203618378005045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0