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 13:47:24 -542.991482 0.3407 BFGS: 1 13:47:24 -543.054139 0.3036 BFGS: 2 13:47:25 -543.360085 0.2502 BFGS: 3 13:47:26 -543.375784 0.2472 BFGS: 4 13:47:26 -543.469747 0.2258 BFGS: 5 13:47:27 -543.523468 0.2075 BFGS: 6 13:47:27 -543.548355 0.1993 BFGS: 7 13:47:27 -543.568865 0.1938 BFGS: 8 13:47:27 -543.592291 0.1874 BFGS: 9 13:47:27 -543.624589 0.1764 BFGS: 10 13:47:28 -543.649693 0.1648 BFGS: 11 13:47:28 -543.665579 0.1556 BFGS: 12 13:47:28 -543.681513 0.1456 BFGS: 13 13:47:28 -543.707765 0.1273 BFGS: 14 13:47:29 -543.734863 0.1077 BFGS: 15 13:47:29 -543.760449 0.0888 BFGS: 16 13:47:29 -543.781169 0.0711 BFGS: 17 13:47:30 -543.792634 0.0724 BFGS: 18 13:47:30 -543.797848 0.0734 BFGS: 19 13:47:30 -543.809975 0.0716 BFGS: 20 13:47:30 -543.821180 0.0605 BFGS: 21 13:47:31 -543.832152 0.0759 BFGS: 22 13:47:31 -543.839101 0.0823 BFGS: 23 13:47:31 -543.845969 0.0776 BFGS: 24 13:47:32 -543.855592 0.0657 BFGS: 25 13:47:32 -543.869109 0.0659 BFGS: 26 13:47:33 -543.881469 0.0588 BFGS: 27 13:47:33 -543.888667 0.0547 BFGS: 28 13:47:34 -543.892921 0.0539 BFGS: 29 13:47:34 -543.897937 0.0567 BFGS: 30 13:47:35 -543.903895 0.0528 BFGS: 31 13:47:36 -543.908114 0.0402 BFGS: 32 13:47:37 -543.910007 0.0439 BFGS: 33 13:47:38 -543.911266 0.0463 BFGS: 34 13:47:39 -543.913208 0.0492 BFGS: 35 13:47:39 -543.916113 0.0520 BFGS: 36 13:47:40 -543.919117 0.0531 BFGS: 37 13:47:40 -543.921242 0.0519 BFGS: 38 13:47:40 -543.922976 0.0501 BFGS: 39 13:47:40 -543.925482 0.0484 BFGS: 40 13:47:41 -543.929909 0.0478 BFGS: 41 13:47:41 -543.936386 0.0517 BFGS: 42 13:47:41 -543.943433 0.0658 BFGS: 43 13:47:42 -543.949972 0.0771 BFGS: 44 13:47:42 -543.957036 0.0781 BFGS: 45 13:47:42 -543.967250 0.0831 BFGS: 46 13:47:43 -543.977670 0.0838 BFGS: 47 13:47:43 -543.988303 0.0800 BFGS: 48 13:47:43 -543.997727 0.0722 BFGS: 49 13:47:44 -544.005103 0.0660 BFGS: 50 13:47:44 -544.010589 0.0644 BFGS: 51 13:47:44 -544.018889 0.0614 BFGS: 52 13:47:45 -544.026753 0.0697 BFGS: 53 13:47:45 -544.035645 0.0792 BFGS: 54 13:47:46 -544.038212 0.0760 BFGS: 55 13:47:47 -544.039626 0.0740 BFGS: 56 13:47:48 -544.041242 0.0729 BFGS: 57 13:47:49 -544.043957 0.0749 BFGS: 58 13:47:49 -544.046367 0.0797 BFGS: 59 13:47:50 -544.047850 0.0845 BFGS: 60 13:47:50 -544.048801 0.0874 BFGS: 61 13:47:50 -544.050042 0.0894 BFGS: 62 13:47:50 -544.051885 0.0900 BFGS: 63 13:47:50 -544.053821 0.0882 BFGS: 64 13:47:51 -544.055131 0.0849 BFGS: 65 13:47:51 -544.056027 0.0822 BFGS: 66 13:47:51 -544.057251 0.0794 BFGS: 67 13:47:51 -544.059528 0.0762 BFGS: 68 13:47:51 -544.062899 0.0734 BFGS: 69 13:47:52 -544.066231 0.0729 BFGS: 70 13:47:52 -544.068587 0.0743 BFGS: 71 13:47:52 -544.070743 0.0757 BFGS: 72 13:47:52 -544.074597 0.0762 BFGS: 73 13:47:52 -544.078736 0.0748 BFGS: 74 13:47:53 -544.082904 0.0726 BFGS: 75 13:47:53 -544.087105 0.0700 BFGS: 76 13:47:53 -544.091298 0.0671 BFGS: 77 13:47:54 -544.095435 0.0640 BFGS: 78 13:47:54 -544.099478 0.0609 BFGS: 79 13:47:55 -544.103397 0.0577 BFGS: 80 13:47:56 -544.107174 0.0545 BFGS: 81 13:47:56 -544.110800 0.0513 BFGS: 82 13:47:57 -544.114271 0.0481 BFGS: 83 13:47:57 -544.117586 0.0450 BFGS: 84 13:47:57 -544.120747 0.0419 BFGS: 85 13:47:58 -544.123755 0.0388 BFGS: 86 13:47:58 -544.126617 0.0357 BFGS: 87 13:47:58 -544.129339 0.0332 BFGS: 88 13:47:58 -544.131927 0.0332 BFGS: 89 13:47:58 -544.134384 0.0332 BFGS: 90 13:47:58 -544.136716 0.0335 BFGS: 91 13:47:59 -544.138926 0.0336 BFGS: 92 13:47:59 -544.141021 0.0337 BFGS: 93 13:47:59 -544.143003 0.0336 BFGS: 94 13:47:59 -544.144876 0.0334 BFGS: 95 13:47:59 -544.146643 0.0330 BFGS: 96 13:47:59 -544.148309 0.0324 BFGS: 97 13:48:00 -544.149874 0.0317 BFGS: 98 13:48:00 -544.151348 0.0307 BFGS: 99 13:48:00 -544.152729 0.0295 BFGS: 100 13:48:01 -544.154033 0.0281 BFGS: 101 13:48:01 -544.155250 0.0262 BFGS: 102 13:48:01 -544.156414 0.0240 BFGS: 103 13:48:02 -544.157483 0.0207 BFGS: 104 13:48:02 -544.158529 0.0173 BFGS: 105 13:48:02 -544.159465 0.0148 BFGS: 106 13:48:03 -544.160239 0.0127 BFGS: 107 13:48:04 -544.161029 0.0114 BFGS: 108 13:48:04 -544.161463 0.0096 BFGS: 109 13:48:04 -544.161652 0.0071 BFGS: 110 13:48:05 -544.161699 0.0060 BFGS: 111 13:48:05 -544.161857 0.0034 BFGS: 112 13:48:05 -544.161910 0.0025 BFGS: 113 13:48:06 -544.161928 0.0022 BFGS: 114 13:48:07 -544.161934 0.0021 BFGS: 115 13:48:07 -544.161942 0.0019 BFGS: 116 13:48:08 -544.161952 0.0015 BFGS: 117 13:48:09 -544.161959 0.0011 BFGS: 118 13:48:09 -544.161962 0.0010 BFGS: 119 13:48:10 -544.161964 0.0011 BFGS: 120 13:48:11 -544.161967 0.0010 BFGS: 121 13:48:11 -544.161970 0.0009 BFGS: 122 13:48:12 -544.161973 0.0005 BFGS: 123 13:48:12 -544.161974 0.0005 BFGS: 124 13:48:12 -544.161975 0.0005 BFGS: 125 13:48:12 -544.161975 0.0005 BFGS: 126 13:48:12 -544.161975 0.0004 BFGS: 127 13:48:13 -544.161976 0.0004 BFGS: 128 13:48:13 -544.161976 0.0004 BFGS: 129 13:48:13 -544.161977 0.0004 BFGS: 130 13:48:14 -544.161977 0.0003 BFGS: 131 13:48:14 -544.161977 0.0002 BFGS: 132 13:48:14 -544.161977 0.0001 BFGS: 133 13:48:15 -544.161977 0.0001 BFGS: 134 13:48:15 -544.161977 0.0001 BFGS: 135 13:48:15 -544.161977 0.0001 BFGS: 136 13:48:15 -544.161977 0.0000 BFGS: 137 13:48:16 -544.161977 0.0000 BFGS: 138 13:48:16 -544.161977 0.0000 BFGS: 139 13:48:16 -544.161977 0.0000 BFGS: 140 13:48:16 -544.161977 0.0000 BFGS: 141 13:48:17 -544.161977 0.0000 BFGS: 142 13:48:17 -544.161977 0.0000 BFGS: 143 13:48:17 -544.161977 0.0000 BFGS: 144 13:48:17 -544.161977 0.0000 BFGS: 145 13:48:17 -544.161977 0.0000 BFGS: 146 13:48:18 -544.161977 0.0000 BFGS: 147 13:48:18 -544.161977 0.0000 BFGS: 148 13:48:18 -544.161977 0.0000 Minimization converged after 148 steps. Maximum force component: 3.6471983184188103e-09 eV/Angstrom Maximum stress component: 1.1146642704541387e-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 = [[1.00002220e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.40906416e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.69565658e-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([[12.974917912444983, 9.081176662574305e-20, 1.9552105726100464e-37], [-9.081176662574136e-20, 12.97491791244501, -5.015901437930189e-20], [9.399789722069344e-37, -4.049048638071155e-20, 10.919077447742072]]) forces = [[ 6.39712843e-31 3.69833987e-31 -6.72940103e-32] [-4.39802580e-31 -1.59928211e-31 -1.68235026e-32] [ 6.39712843e-31 5.47553333e-51 -2.69176041e-31] [ 1.59928211e-31 2.79874369e-31 2.69176041e-31] [ 4.30455780e-10 -1.21322056e-09 2.30558506e-11] [-4.30455780e-10 1.21322056e-09 2.30558506e-11] [ 1.21322056e-09 4.30455780e-10 2.30558506e-11] [-1.21322056e-09 -4.30455780e-10 2.30558506e-11] [-4.30455780e-10 1.21322056e-09 -2.30558506e-11] [ 4.30455780e-10 -1.21322056e-09 -2.30558506e-11] [-1.21322056e-09 -4.30455780e-10 -2.30558506e-11] [ 1.21322056e-09 4.30455780e-10 -2.30558506e-11] [ 4.30455780e-10 -1.21322056e-09 2.30558506e-11] [-4.30455780e-10 1.21322056e-09 2.30558506e-11] [ 1.21322056e-09 4.30455780e-10 2.30558506e-11] [-1.21322056e-09 -4.30455780e-10 2.30558506e-11] [-4.30455780e-10 1.21322056e-09 -2.30558506e-11] [ 4.30455780e-10 -1.21322056e-09 -2.30558506e-11] [-1.21322056e-09 -4.30455780e-10 -2.30558506e-11] [ 1.21322056e-09 4.30455780e-10 -2.30558506e-11] [ 3.35188847e-10 -5.82125185e-10 1.32984882e-09] [-3.35188847e-10 5.82125185e-10 1.32984882e-09] [ 5.82125185e-10 3.35188847e-10 1.32984882e-09] [-5.82125185e-10 -3.35188847e-10 1.32984882e-09] [-3.35188847e-10 5.82125185e-10 -1.32984882e-09] [ 3.35188847e-10 -5.82125185e-10 -1.32984882e-09] [-5.82125185e-10 -3.35188847e-10 -1.32984882e-09] [ 5.82125185e-10 3.35188847e-10 -1.32984882e-09] [ 3.35188847e-10 -5.82125185e-10 1.32984882e-09] [-3.35188847e-10 5.82125185e-10 1.32984882e-09] [ 5.82125185e-10 3.35188847e-10 1.32984882e-09] [-5.82125185e-10 -3.35188847e-10 1.32984882e-09] [-3.35188847e-10 5.82125185e-10 -1.32984882e-09] [ 3.35188847e-10 -5.82125185e-10 -1.32984882e-09] [-5.82125185e-10 -3.35188847e-10 -1.32984882e-09] [ 5.82125185e-10 3.35188847e-10 -1.32984882e-09] [ 4.44366781e-10 -1.64705758e-09 -3.36989777e-10] [-4.44366781e-10 1.64705758e-09 -3.36989777e-10] [ 1.64705758e-09 4.44366781e-10 -3.36989777e-10] [-1.64705758e-09 -4.44366781e-10 -3.36989777e-10] [-4.44366781e-10 1.64705758e-09 3.36989777e-10] [ 4.44366781e-10 -1.64705758e-09 3.36989777e-10] [-1.64705758e-09 -4.44366781e-10 3.36989777e-10] [ 1.64705758e-09 4.44366781e-10 3.36989777e-10] [ 4.44366781e-10 -1.64705758e-09 -3.36989777e-10] [-4.44366781e-10 1.64705758e-09 -3.36989777e-10] [ 1.64705758e-09 4.44366781e-10 -3.36989777e-10] [-1.64705758e-09 -4.44366781e-10 -3.36989777e-10] [-4.44366781e-10 1.64705758e-09 3.36989777e-10] [ 4.44366781e-10 -1.64705758e-09 3.36989777e-10] [-1.64705758e-09 -4.44366781e-10 3.36989777e-10] [ 1.64705758e-09 4.44366781e-10 3.36989777e-10] [ 1.14847908e-09 -5.51646170e-10 9.54241700e-10] [-1.14847908e-09 5.51646170e-10 9.54241700e-10] [ 5.51646170e-10 1.14847908e-09 9.54241700e-10] [-5.51646170e-10 -1.14847908e-09 9.54241700e-10] [-1.14847908e-09 5.51646170e-10 -9.54241700e-10] [ 1.14847908e-09 -5.51646170e-10 -9.54241700e-10] [-5.51646170e-10 -1.14847908e-09 -9.54241700e-10] [ 5.51646170e-10 1.14847908e-09 -9.54241700e-10] [ 1.14847908e-09 -5.51646170e-10 9.54241700e-10] [-1.14847908e-09 5.51646170e-10 9.54241700e-10] [ 5.51646170e-10 1.14847908e-09 9.54241700e-10] [-5.51646170e-10 -1.14847908e-09 9.54241700e-10] [-1.14847908e-09 5.51646170e-10 -9.54241700e-10] [ 1.14847908e-09 -5.51646170e-10 -9.54241700e-10] [-5.51646170e-10 -1.14847908e-09 -9.54241700e-10] [ 5.51646170e-10 1.14847908e-09 -9.54241700e-10] [-3.13619330e-10 3.64719832e-09 1.01046940e-09] [ 3.13619330e-10 -3.64719832e-09 1.01046940e-09] [-3.64719832e-09 -3.13619330e-10 1.01046940e-09] [ 3.64719832e-09 3.13619330e-10 1.01046940e-09] [ 3.13619330e-10 -3.64719832e-09 -1.01046940e-09] [-3.13619330e-10 3.64719832e-09 -1.01046940e-09] [ 3.64719832e-09 3.13619330e-10 -1.01046940e-09] [-3.64719832e-09 -3.13619330e-10 -1.01046940e-09] [-3.13619330e-10 3.64719832e-09 1.01046940e-09] [ 3.13619330e-10 -3.64719832e-09 1.01046940e-09] [-3.64719832e-09 -3.13619330e-10 1.01046940e-09] [ 3.64719832e-09 3.13619330e-10 1.01046940e-09] [ 3.13619330e-10 -3.64719832e-09 -1.01046940e-09] [-3.13619330e-10 3.64719832e-09 -1.01046940e-09] [ 3.64719832e-09 3.13619330e-10 -1.01046940e-09] [-3.64719832e-09 -3.13619330e-10 -1.01046940e-09] [-1.11963827e-09 -1.28939404e-09 -7.20941145e-10] [ 1.11963827e-09 1.28939404e-09 -7.20941145e-10] [ 1.28939404e-09 -1.11963827e-09 -7.20941145e-10] [-1.28939404e-09 1.11963827e-09 -7.20941145e-10] [ 1.11963827e-09 1.28939404e-09 7.20941145e-10] [-1.11963827e-09 -1.28939404e-09 7.20941145e-10] [-1.28939404e-09 1.11963827e-09 7.20941145e-10] [ 1.28939404e-09 -1.11963827e-09 7.20941145e-10] [-1.11963827e-09 -1.28939404e-09 -7.20941145e-10] [ 1.11963827e-09 1.28939404e-09 -7.20941145e-10] [ 1.28939404e-09 -1.11963827e-09 -7.20941145e-10] [-1.28939404e-09 1.11963827e-09 -7.20941145e-10] [ 1.11963827e-09 1.28939404e-09 7.20941145e-10] [-1.11963827e-09 -1.28939404e-09 7.20941145e-10] [-1.28939404e-09 1.11963827e-09 7.20941145e-10] [ 1.28939404e-09 -1.11963827e-09 7.20941145e-10] [-1.57441100e-09 4.26179986e-10 -9.05820588e-11] [ 1.57441100e-09 -4.26179986e-10 -9.05820588e-11] [-4.26179986e-10 -1.57441100e-09 -9.05820588e-11] [ 4.26179986e-10 1.57441100e-09 -9.05820588e-11] [ 1.57441100e-09 -4.26179986e-10 9.05820588e-11] [-1.57441100e-09 4.26179986e-10 9.05820588e-11] [ 4.26179986e-10 1.57441100e-09 9.05820588e-11] [-4.26179986e-10 -1.57441100e-09 9.05820588e-11] [-1.57441100e-09 4.26179986e-10 -9.05820588e-11] [ 1.57441100e-09 -4.26179986e-10 -9.05820588e-11] [-4.26179986e-10 -1.57441100e-09 -9.05820588e-11] [ 4.26179986e-10 1.57441100e-09 -9.05820588e-11] [ 1.57441100e-09 -4.26179986e-10 9.05820588e-11] [-1.57441100e-09 4.26179986e-10 9.05820588e-11] [ 4.26179986e-10 1.57441100e-09 9.05820588e-11] [-4.26179986e-10 -1.57441100e-09 9.05820588e-11]] stress = [-4.34978663e-11 -4.34978663e-11 -1.11466427e-10 -2.87507652e-29 -3.05121935e-48 2.64276447e-48] energy per atom = -4.620361837800498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0