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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 13:06:06 -542.991449 0.3406 BFGS: 1 13:06:06 -543.054077 0.3036 BFGS: 2 13:06:06 -543.360120 0.2505 BFGS: 3 13:06:06 -543.375771 0.2475 BFGS: 4 13:06:06 -543.470934 0.2258 BFGS: 5 13:06:06 -543.525086 0.2074 BFGS: 6 13:06:06 -543.548594 0.1997 BFGS: 7 13:06:07 -543.569592 0.1938 BFGS: 8 13:06:07 -543.593386 0.1871 BFGS: 9 13:06:07 -543.625910 0.1757 BFGS: 10 13:06:07 -543.650391 0.1642 BFGS: 11 13:06:07 -543.665974 0.1551 BFGS: 12 13:06:07 -543.682235 0.1450 BFGS: 13 13:06:07 -543.708932 0.1267 BFGS: 14 13:06:07 -543.735894 0.1076 BFGS: 15 13:06:07 -543.761231 0.0888 BFGS: 16 13:06:07 -543.781695 0.0706 BFGS: 17 13:06:07 -543.792789 0.0725 BFGS: 18 13:06:07 -543.798062 0.0738 BFGS: 19 13:06:07 -543.810147 0.0721 BFGS: 20 13:06:07 -543.821419 0.0606 BFGS: 21 13:06:08 -543.832194 0.0757 BFGS: 22 13:06:08 -543.839104 0.0816 BFGS: 23 13:06:08 -543.845887 0.0766 BFGS: 24 13:06:08 -543.855693 0.0664 BFGS: 25 13:06:08 -543.869168 0.0670 BFGS: 26 13:06:08 -543.881517 0.0586 BFGS: 27 13:06:08 -543.888718 0.0549 BFGS: 28 13:06:08 -543.892947 0.0539 BFGS: 29 13:06:08 -543.897961 0.0568 BFGS: 30 13:06:08 -543.903903 0.0530 BFGS: 31 13:06:08 -543.908074 0.0402 BFGS: 32 13:06:08 -543.909980 0.0439 BFGS: 33 13:06:08 -543.911235 0.0464 BFGS: 34 13:06:09 -543.913186 0.0492 BFGS: 35 13:06:09 -543.916102 0.0520 BFGS: 36 13:06:09 -543.919102 0.0531 BFGS: 37 13:06:09 -543.921231 0.0519 BFGS: 38 13:06:09 -543.922965 0.0502 BFGS: 39 13:06:09 -543.925507 0.0486 BFGS: 40 13:06:09 -543.929981 0.0481 BFGS: 41 13:06:09 -543.936501 0.0520 BFGS: 42 13:06:09 -543.943623 0.0660 BFGS: 43 13:06:09 -543.950111 0.0768 BFGS: 44 13:06:09 -543.957208 0.0778 BFGS: 45 13:06:09 -543.967445 0.0831 BFGS: 46 13:06:09 -543.977914 0.0839 BFGS: 47 13:06:09 -543.988479 0.0798 BFGS: 48 13:06:09 -543.998063 0.0723 BFGS: 49 13:06:09 -544.005238 0.0648 BFGS: 50 13:06:09 -544.011015 0.0653 BFGS: 51 13:06:10 -544.019286 0.0589 BFGS: 52 13:06:10 -544.027584 0.0683 BFGS: 53 13:06:10 -544.034661 0.0785 BFGS: 54 13:06:10 -544.036234 0.0807 BFGS: 55 13:06:10 -544.039022 0.0753 BFGS: 56 13:06:10 -544.040261 0.0739 BFGS: 57 13:06:10 -544.042218 0.0733 BFGS: 58 13:06:10 -544.044745 0.0754 BFGS: 59 13:06:10 -544.047074 0.0806 BFGS: 60 13:06:10 -544.048420 0.0854 BFGS: 61 13:06:10 -544.049376 0.0882 BFGS: 62 13:06:11 -544.050675 0.0899 BFGS: 63 13:06:11 -544.052539 0.0900 BFGS: 64 13:06:11 -544.054388 0.0877 BFGS: 65 13:06:11 -544.055612 0.0844 BFGS: 66 13:06:11 -544.056524 0.0817 BFGS: 67 13:06:11 -544.057904 0.0787 BFGS: 68 13:06:11 -544.060408 0.0752 BFGS: 69 13:06:11 -544.063859 0.0724 BFGS: 70 13:06:11 -544.067207 0.0721 BFGS: 71 13:06:11 -544.069475 0.0738 BFGS: 72 13:06:11 -544.071833 0.0754 BFGS: 73 13:06:11 -544.076102 0.0760 BFGS: 74 13:06:11 -544.080205 0.0747 BFGS: 75 13:06:11 -544.084381 0.0726 BFGS: 76 13:06:12 -544.088597 0.0700 BFGS: 77 13:06:12 -544.092796 0.0671 BFGS: 78 13:06:12 -544.096934 0.0641 BFGS: 79 13:06:12 -544.100969 0.0609 BFGS: 80 13:06:12 -544.104876 0.0577 BFGS: 81 13:06:12 -544.108638 0.0544 BFGS: 82 13:06:12 -544.112246 0.0512 BFGS: 83 13:06:12 -544.115694 0.0479 BFGS: 84 13:06:12 -544.118984 0.0447 BFGS: 85 13:06:12 -544.122118 0.0414 BFGS: 86 13:06:12 -544.125099 0.0383 BFGS: 87 13:06:12 -544.127933 0.0351 BFGS: 88 13:06:12 -544.130624 0.0326 BFGS: 89 13:06:12 -544.133175 0.0330 BFGS: 90 13:06:12 -544.135592 0.0333 BFGS: 91 13:06:12 -544.137881 0.0336 BFGS: 92 13:06:12 -544.140046 0.0337 BFGS: 93 13:06:12 -544.142092 0.0337 BFGS: 94 13:06:13 -544.144022 0.0335 BFGS: 95 13:06:13 -544.145841 0.0333 BFGS: 96 13:06:13 -544.147554 0.0328 BFGS: 97 13:06:13 -544.149165 0.0322 BFGS: 98 13:06:13 -544.150679 0.0314 BFGS: 99 13:06:13 -544.152101 0.0303 BFGS: 100 13:06:13 -544.153436 0.0290 BFGS: 101 13:06:13 -544.154694 0.0273 BFGS: 102 13:06:13 -544.155880 0.0253 BFGS: 103 13:06:13 -544.157016 0.0227 BFGS: 104 13:06:13 -544.158125 0.0191 BFGS: 105 13:06:14 -544.159284 0.0157 BFGS: 106 13:06:14 -544.160094 0.0131 BFGS: 107 13:06:14 -544.161039 0.0121 BFGS: 108 13:06:14 -544.161490 0.0109 BFGS: 109 13:06:14 -544.161719 0.0082 BFGS: 110 13:06:15 -544.161786 0.0061 BFGS: 111 13:06:15 -544.161855 0.0045 BFGS: 112 13:06:15 -544.161950 0.0034 BFGS: 113 13:06:16 -544.162004 0.0024 BFGS: 114 13:06:16 -544.162021 0.0021 BFGS: 115 13:06:16 -544.162026 0.0020 BFGS: 116 13:06:16 -544.162033 0.0019 BFGS: 117 13:06:16 -544.162042 0.0015 BFGS: 118 13:06:16 -544.162049 0.0011 BFGS: 119 13:06:16 -544.162053 0.0010 BFGS: 120 13:06:16 -544.162055 0.0010 BFGS: 121 13:06:16 -544.162057 0.0010 BFGS: 122 13:06:17 -544.162060 0.0009 BFGS: 123 13:06:17 -544.162063 0.0006 BFGS: 124 13:06:17 -544.162064 0.0006 BFGS: 125 13:06:17 -544.162064 0.0005 BFGS: 126 13:06:17 -544.162065 0.0005 BFGS: 127 13:06:17 -544.162065 0.0004 BFGS: 128 13:06:18 -544.162066 0.0004 BFGS: 129 13:06:18 -544.162066 0.0004 BFGS: 130 13:06:18 -544.162067 0.0004 BFGS: 131 13:06:18 -544.162067 0.0003 BFGS: 132 13:06:18 -544.162067 0.0002 BFGS: 133 13:06:18 -544.162067 0.0001 BFGS: 134 13:06:19 -544.162067 0.0001 BFGS: 135 13:06:19 -544.162067 0.0001 BFGS: 136 13:06:19 -544.162067 0.0001 BFGS: 137 13:06:19 -544.162067 0.0000 BFGS: 138 13:06:19 -544.162067 0.0000 BFGS: 139 13:06:19 -544.162067 0.0000 BFGS: 140 13:06:20 -544.162067 0.0000 BFGS: 141 13:06:20 -544.162067 0.0000 BFGS: 142 13:06:20 -544.162067 0.0000 BFGS: 143 13:06:20 -544.162067 0.0000 BFGS: 144 13:06:20 -544.162067 0.0000 BFGS: 145 13:06:20 -544.162067 0.0000 BFGS: 146 13:06:21 -544.162067 0.0000 BFGS: 147 13:06:21 -544.162067 0.0000 BFGS: 148 13:06:21 -544.162067 0.0000 BFGS: 149 13:06:21 -544.162067 0.0000 Minimization converged after 149 steps. Maximum force component: 4.817020127961433e-09 eV/Angstrom Maximum stress component: 9.572282741508739e-11 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 = [[1.19349606e-32 1.79026589e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.38266041e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.66871209e-01 4.16172517e-01 9.02212189e-01] [9.33128791e-01 8.38274828e-02 4.02212189e-01] [5.83827483e-01 6.68712089e-02 1.52212189e-01] [9.16172517e-01 4.33128791e-01 6.52212189e-01] [4.33128791e-01 8.38274828e-02 3.47787811e-01] [6.68712089e-02 4.16172517e-01 8.47787811e-01] [4.16172517e-01 4.33128791e-01 9.77878114e-02] [8.38274828e-02 6.68712089e-02 5.97787811e-01] [6.68712089e-02 9.16172517e-01 4.02212189e-01] [4.33128791e-01 5.83827483e-01 9.02212189e-01] [8.38274828e-02 5.66871209e-01 6.52212189e-01] [4.16172517e-01 9.33128791e-01 1.52212189e-01] [9.33128791e-01 5.83827483e-01 8.47787811e-01] [5.66871209e-01 9.16172517e-01 3.47787811e-01] [9.16172517e-01 9.33128791e-01 5.97787811e-01] [5.83827483e-01 5.66871209e-01 9.77878114e-02] [2.64800421e-01 4.03840192e-01 9.27410528e-01] [2.35199579e-01 9.61598078e-02 4.27410528e-01] [5.96159808e-01 7.64800421e-01 1.77410528e-01] [9.03840192e-01 7.35199579e-01 6.77410528e-01] [7.35199579e-01 9.61598078e-02 3.22589472e-01] [7.64800421e-01 4.03840192e-01 8.22589472e-01] [4.03840192e-01 7.35199579e-01 7.25894724e-02] [9.61598078e-02 7.64800421e-01 5.72589472e-01] [7.64800421e-01 9.03840192e-01 4.27410528e-01] [7.35199579e-01 5.96159808e-01 9.27410528e-01] [9.61598078e-02 2.64800421e-01 6.77410528e-01] [4.03840192e-01 2.35199579e-01 1.77410528e-01] [2.35199579e-01 5.96159808e-01 8.22589472e-01] [2.64800421e-01 9.03840192e-01 3.22589472e-01] [9.03840192e-01 2.35199579e-01 5.72589472e-01] [5.96159808e-01 2.64800421e-01 7.25894724e-02] [2.26292279e-01 2.09846370e-01 2.05375678e-02] [2.73707721e-01 2.90153630e-01 5.20537568e-01] [7.90153630e-01 7.26292279e-01 2.70537568e-01] [7.09846370e-01 7.73707721e-01 7.70537568e-01] [7.73707721e-01 2.90153630e-01 2.29462432e-01] [7.26292279e-01 2.09846370e-01 7.29462432e-01] [2.09846370e-01 7.73707721e-01 9.79462432e-01] [2.90153630e-01 7.26292279e-01 4.79462432e-01] [7.26292279e-01 7.09846370e-01 5.20537568e-01] [7.73707721e-01 7.90153630e-01 2.05375678e-02] [2.90153630e-01 2.26292279e-01 7.70537568e-01] [2.09846370e-01 2.73707721e-01 2.70537568e-01] [2.73707721e-01 7.90153630e-01 7.29462432e-01] [2.26292279e-01 7.09846370e-01 2.29462432e-01] [7.09846370e-01 2.73707721e-01 4.79462432e-01] [7.90153630e-01 2.26292279e-01 9.79462432e-01] [2.15170351e-01 9.87628750e-01 9.93119323e-01] [2.84829649e-01 5.12371250e-01 4.93119323e-01] [1.23712501e-02 7.15170351e-01 2.43119323e-01] [4.87628750e-01 7.84829649e-01 7.43119323e-01] [7.84829649e-01 5.12371250e-01 2.56880677e-01] [7.15170351e-01 9.87628750e-01 7.56880677e-01] [9.87628750e-01 7.84829649e-01 6.88067718e-03] [5.12371250e-01 7.15170351e-01 5.06880677e-01] [7.15170351e-01 4.87628750e-01 4.93119323e-01] [7.84829649e-01 1.23712501e-02 9.93119323e-01] [5.12371250e-01 2.15170351e-01 7.43119323e-01] [9.87628750e-01 2.84829649e-01 2.43119323e-01] [2.84829649e-01 1.23712501e-02 7.56880677e-01] [2.15170351e-01 4.87628750e-01 2.56880677e-01] [4.87628750e-01 2.84829649e-01 5.06880677e-01] [1.23712501e-02 2.15170351e-01 6.88067718e-03] [5.82290835e-01 5.85068785e-01 7.26415317e-01] [9.17709165e-01 9.14931215e-01 2.26415317e-01] [4.14931215e-01 8.22908347e-02 9.76415317e-01] [8.50687848e-02 4.17709165e-01 4.76415317e-01] [4.17709165e-01 9.14931215e-01 5.23584683e-01] [8.22908347e-02 5.85068785e-01 2.35846827e-02] [5.85068785e-01 4.17709165e-01 2.73584683e-01] [9.14931215e-01 8.22908347e-02 7.73584683e-01] [8.22908347e-02 8.50687848e-02 2.26415317e-01] [4.17709165e-01 4.14931215e-01 7.26415317e-01] [9.14931215e-01 5.82290835e-01 4.76415317e-01] [5.85068785e-01 9.17709165e-01 9.76415317e-01] [9.17709165e-01 4.14931215e-01 2.35846827e-02] [5.82290835e-01 8.50687848e-02 5.23584683e-01] [8.50687848e-02 9.17709165e-01 7.73584683e-01] [4.14931215e-01 5.82290835e-01 2.73584683e-01] [1.11808020e-01 3.85110850e-01 8.75088752e-02] [3.88191980e-01 1.14889150e-01 5.87508875e-01] [6.14889150e-01 6.11808020e-01 3.37508875e-01] [8.85110850e-01 8.88191980e-01 8.37508875e-01] [8.88191980e-01 1.14889150e-01 1.62491125e-01] [6.11808020e-01 3.85110850e-01 6.62491125e-01] [3.85110850e-01 8.88191980e-01 9.12491125e-01] [1.14889150e-01 6.11808020e-01 4.12491125e-01] [6.11808020e-01 8.85110850e-01 5.87508875e-01] [8.88191980e-01 6.14889150e-01 8.75088752e-02] [1.14889150e-01 1.11808020e-01 8.37508875e-01] [3.85110850e-01 3.88191980e-01 3.37508875e-01] [3.88191980e-01 6.14889150e-01 6.62491125e-01] [1.11808020e-01 8.85110850e-01 1.62491125e-01] [8.85110850e-01 3.88191980e-01 4.12491125e-01] [6.14889150e-01 1.11808020e-01 9.12491125e-01] [7.78448134e-02 7.20704379e-01 8.09022154e-01] [4.22155187e-01 7.79295621e-01 3.09022154e-01] [2.79295621e-01 5.77844813e-01 5.90221541e-02] [2.20704379e-01 9.22155187e-01 5.59022154e-01] [9.22155187e-01 7.79295621e-01 4.40977846e-01] [5.77844813e-01 7.20704379e-01 9.40977846e-01] [7.20704379e-01 9.22155187e-01 1.90977846e-01] [7.79295621e-01 5.77844813e-01 6.90977846e-01] [5.77844813e-01 2.20704379e-01 3.09022154e-01] [9.22155187e-01 2.79295621e-01 8.09022154e-01] [7.79295621e-01 7.78448134e-02 5.59022154e-01] [7.20704379e-01 4.22155187e-01 5.90221541e-02] [4.22155187e-01 2.79295621e-01 9.40977846e-01] [7.78448134e-02 2.20704379e-01 4.40977846e-01] [2.20704379e-01 4.22155187e-01 6.90977846e-01] [2.79295621e-01 7.78448134e-02 1.90977846e-01]] cellpar = Cell([[12.974995101859276, 3.3890031723267375e-18, -1.4135735597283649e-35], [-3.3890031723267317e-18, 12.974995101859246, -2.0070186607606974e-18], [1.1867305213520234e-35, -1.6070195277512175e-18, 10.918989495211552]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.08863446e-49 -7.99645811e-31 6.72934683e-32] [-7.31022061e-50 2.79876034e-31 -1.00940202e-31] [-3.19858324e-31 -6.39716649e-31 9.89536598e-50] [ 7.69041627e-10 -5.51172680e-10 9.01030812e-10] [-7.69041627e-10 5.51172680e-10 9.01030812e-10] [ 5.51172680e-10 7.69041627e-10 9.01030812e-10] [-5.51172680e-10 -7.69041627e-10 9.01030812e-10] [-7.69041627e-10 5.51172680e-10 -9.01030812e-10] [ 7.69041627e-10 -5.51172680e-10 -9.01030812e-10] [-5.51172680e-10 -7.69041627e-10 -9.01030812e-10] [ 5.51172680e-10 7.69041627e-10 -9.01030812e-10] [ 7.69041627e-10 -5.51172680e-10 9.01030812e-10] [-7.69041627e-10 5.51172680e-10 9.01030812e-10] [ 5.51172680e-10 7.69041627e-10 9.01030812e-10] [-5.51172680e-10 -7.69041627e-10 9.01030812e-10] [-7.69041627e-10 5.51172680e-10 -9.01030812e-10] [ 7.69041627e-10 -5.51172680e-10 -9.01030812e-10] [-5.51172680e-10 -7.69041627e-10 -9.01030812e-10] [ 5.51172680e-10 7.69041627e-10 -9.01030812e-10] [ 5.40884883e-10 -3.30241296e-10 1.01219596e-09] [-5.40884883e-10 3.30241296e-10 1.01219596e-09] [ 3.30241296e-10 5.40884883e-10 1.01219596e-09] [-3.30241296e-10 -5.40884883e-10 1.01219596e-09] [-5.40884883e-10 3.30241296e-10 -1.01219596e-09] [ 5.40884883e-10 -3.30241296e-10 -1.01219596e-09] [-3.30241296e-10 -5.40884883e-10 -1.01219596e-09] [ 3.30241296e-10 5.40884883e-10 -1.01219596e-09] [ 5.40884883e-10 -3.30241296e-10 1.01219596e-09] [-5.40884883e-10 3.30241296e-10 1.01219596e-09] [ 3.30241296e-10 5.40884883e-10 1.01219596e-09] [-3.30241296e-10 -5.40884883e-10 1.01219596e-09] [-5.40884883e-10 3.30241296e-10 -1.01219596e-09] [ 5.40884883e-10 -3.30241296e-10 -1.01219596e-09] [-3.30241296e-10 -5.40884883e-10 -1.01219596e-09] [ 3.30241296e-10 5.40884883e-10 -1.01219596e-09] [ 8.86787177e-11 -2.28266142e-09 -8.76562996e-10] [-8.86787177e-11 2.28266142e-09 -8.76562996e-10] [ 2.28266142e-09 8.86787177e-11 -8.76562996e-10] [-2.28266142e-09 -8.86787177e-11 -8.76562996e-10] [-8.86787177e-11 2.28266142e-09 8.76562996e-10] [ 8.86787177e-11 -2.28266142e-09 8.76562996e-10] [-2.28266142e-09 -8.86787177e-11 8.76562996e-10] [ 2.28266142e-09 8.86787177e-11 8.76562996e-10] [ 8.86787177e-11 -2.28266142e-09 -8.76562996e-10] [-8.86787177e-11 2.28266142e-09 -8.76562996e-10] [ 2.28266142e-09 8.86787177e-11 -8.76562996e-10] [-2.28266142e-09 -8.86787177e-11 -8.76562996e-10] [-8.86787177e-11 2.28266142e-09 8.76562996e-10] [ 8.86787177e-11 -2.28266142e-09 8.76562996e-10] [-2.28266142e-09 -8.86787177e-11 8.76562996e-10] [ 2.28266142e-09 8.86787177e-11 8.76562996e-10] [ 1.57395613e-09 -1.57352279e-09 1.59876740e-09] [-1.57395613e-09 1.57352279e-09 1.59876740e-09] [ 1.57352279e-09 1.57395613e-09 1.59876740e-09] [-1.57352279e-09 -1.57395613e-09 1.59876740e-09] [-1.57395613e-09 1.57352279e-09 -1.59876740e-09] [ 1.57395613e-09 -1.57352279e-09 -1.59876740e-09] [-1.57352279e-09 -1.57395613e-09 -1.59876740e-09] [ 1.57352279e-09 1.57395613e-09 -1.59876740e-09] [ 1.57395613e-09 -1.57352279e-09 1.59876740e-09] [-1.57395613e-09 1.57352279e-09 1.59876740e-09] [ 1.57352279e-09 1.57395613e-09 1.59876740e-09] [-1.57352279e-09 -1.57395613e-09 1.59876740e-09] [-1.57395613e-09 1.57352279e-09 -1.59876740e-09] [ 1.57395613e-09 -1.57352279e-09 -1.59876740e-09] [-1.57352279e-09 -1.57395613e-09 -1.59876740e-09] [ 1.57352279e-09 1.57395613e-09 -1.59876740e-09] [ 6.67948596e-10 4.81702013e-09 2.15204611e-09] [-6.67948596e-10 -4.81702013e-09 2.15204611e-09] [-4.81702013e-09 6.67948596e-10 2.15204611e-09] [ 4.81702013e-09 -6.67948596e-10 2.15204611e-09] [-6.67948596e-10 -4.81702013e-09 -2.15204611e-09] [ 6.67948596e-10 4.81702013e-09 -2.15204611e-09] [ 4.81702013e-09 -6.67948596e-10 -2.15204611e-09] [-4.81702013e-09 6.67948596e-10 -2.15204611e-09] [ 6.67948596e-10 4.81702013e-09 2.15204611e-09] [-6.67948596e-10 -4.81702013e-09 2.15204611e-09] [-4.81702013e-09 6.67948596e-10 2.15204611e-09] [ 4.81702013e-09 -6.67948596e-10 2.15204611e-09] [-6.67948596e-10 -4.81702013e-09 -2.15204611e-09] [ 6.67948596e-10 4.81702013e-09 -2.15204611e-09] [ 4.81702013e-09 -6.67948596e-10 -2.15204611e-09] [-4.81702013e-09 6.67948596e-10 -2.15204611e-09] [-1.90787454e-09 -2.07466240e-09 8.73522869e-11] [ 1.90787454e-09 2.07466240e-09 8.73522869e-11] [ 2.07466240e-09 -1.90787454e-09 8.73522869e-11] [-2.07466240e-09 1.90787454e-09 8.73522869e-11] [ 1.90787454e-09 2.07466240e-09 -8.73522869e-11] [-1.90787454e-09 -2.07466240e-09 -8.73522869e-11] [-2.07466240e-09 1.90787454e-09 -8.73522869e-11] [ 2.07466240e-09 -1.90787454e-09 -8.73522869e-11] [-1.90787454e-09 -2.07466240e-09 8.73522869e-11] [ 1.90787454e-09 2.07466240e-09 8.73522869e-11] [ 2.07466240e-09 -1.90787454e-09 8.73522869e-11] [-2.07466240e-09 1.90787454e-09 8.73522869e-11] [ 1.90787454e-09 2.07466240e-09 -8.73522869e-11] [-1.90787454e-09 -2.07466240e-09 -8.73522869e-11] [-2.07466240e-09 1.90787454e-09 -8.73522869e-11] [ 2.07466240e-09 -1.90787454e-09 -8.73522869e-11] [-2.96273117e-09 -2.19097493e-10 -2.72117294e-09] [ 2.96273117e-09 2.19097493e-10 -2.72117294e-09] [ 2.19097493e-10 -2.96273117e-09 -2.72117294e-09] [-2.19097493e-10 2.96273117e-09 -2.72117294e-09] [ 2.96273117e-09 2.19097493e-10 2.72117294e-09] [-2.96273117e-09 -2.19097493e-10 2.72117294e-09] [-2.19097493e-10 2.96273117e-09 2.72117294e-09] [ 2.19097493e-10 -2.96273117e-09 2.72117294e-09] [-2.96273117e-09 -2.19097493e-10 -2.72117294e-09] [ 2.96273117e-09 2.19097493e-10 -2.72117294e-09] [ 2.19097493e-10 -2.96273117e-09 -2.72117294e-09] [-2.19097493e-10 2.96273117e-09 -2.72117294e-09] [ 2.96273117e-09 2.19097493e-10 2.72117294e-09] [-2.96273117e-09 -2.19097493e-10 2.72117294e-09] [-2.19097493e-10 2.96273117e-09 2.72117294e-09] [ 2.19097493e-10 -2.96273117e-09 2.72117294e-09]] stress = [-3.46318570e-11 -3.46318570e-11 -9.57228274e-11 -2.52550872e-29 -3.60379505e-47 -7.87599901e-46] energy per atom = -4.691052302122814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0