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 12:44:22 -542.991449 0.340567 BFGS: 1 12:44:22 -543.054077 0.303617 BFGS: 2 12:44:22 -543.360120 0.250455 BFGS: 3 12:44:22 -543.375771 0.247465 BFGS: 4 12:44:22 -543.470934 0.225834 BFGS: 5 12:44:22 -543.525086 0.207390 BFGS: 6 12:44:23 -543.548594 0.199685 BFGS: 7 12:44:23 -543.569592 0.193826 BFGS: 8 12:44:23 -543.593386 0.187072 BFGS: 9 12:44:23 -543.625910 0.175733 BFGS: 10 12:44:23 -543.650391 0.164158 BFGS: 11 12:44:23 -543.665974 0.155074 BFGS: 12 12:44:23 -543.682235 0.144996 BFGS: 13 12:44:23 -543.708932 0.126719 BFGS: 14 12:44:23 -543.735894 0.107562 BFGS: 15 12:44:24 -543.761231 0.088764 BFGS: 16 12:44:24 -543.781695 0.070612 BFGS: 17 12:44:24 -543.792789 0.072476 BFGS: 18 12:44:24 -543.798062 0.073843 BFGS: 19 12:44:24 -543.810147 0.072107 BFGS: 20 12:44:25 -543.821419 0.060621 BFGS: 21 12:44:25 -543.832194 0.075689 BFGS: 22 12:44:25 -543.839104 0.081635 BFGS: 23 12:44:25 -543.845887 0.076610 BFGS: 24 12:44:25 -543.855693 0.066389 BFGS: 25 12:44:25 -543.869168 0.066950 BFGS: 26 12:44:25 -543.881517 0.058595 BFGS: 27 12:44:25 -543.888718 0.054867 BFGS: 28 12:44:25 -543.892947 0.053866 BFGS: 29 12:44:25 -543.897961 0.056779 BFGS: 30 12:44:25 -543.903903 0.052989 BFGS: 31 12:44:25 -543.908074 0.040246 BFGS: 32 12:44:25 -543.909980 0.043933 BFGS: 33 12:44:25 -543.911235 0.046393 BFGS: 34 12:44:25 -543.913186 0.049229 BFGS: 35 12:44:26 -543.916102 0.052013 BFGS: 36 12:44:26 -543.919102 0.053078 BFGS: 37 12:44:26 -543.921231 0.051939 BFGS: 38 12:44:26 -543.922965 0.050195 BFGS: 39 12:44:27 -543.925507 0.048552 BFGS: 40 12:44:28 -543.929981 0.048059 BFGS: 41 12:44:28 -543.936501 0.051951 BFGS: 42 12:44:28 -543.943623 0.065981 BFGS: 43 12:44:28 -543.950111 0.076814 BFGS: 44 12:44:28 -543.957208 0.077805 BFGS: 45 12:44:29 -543.967445 0.083088 BFGS: 46 12:44:29 -543.977914 0.083898 BFGS: 47 12:44:29 -543.988479 0.079756 BFGS: 48 12:44:29 -543.998063 0.072263 BFGS: 49 12:44:29 -544.005238 0.064763 BFGS: 50 12:44:29 -544.011015 0.065290 BFGS: 51 12:44:30 -544.019286 0.058930 BFGS: 52 12:44:30 -544.027584 0.068314 BFGS: 53 12:44:30 -544.034661 0.078470 BFGS: 54 12:44:30 -544.036234 0.080660 BFGS: 55 12:44:31 -544.039022 0.075322 BFGS: 56 12:44:31 -544.040261 0.073901 BFGS: 57 12:44:31 -544.042218 0.073263 BFGS: 58 12:44:31 -544.044745 0.075437 BFGS: 59 12:44:31 -544.047074 0.080639 BFGS: 60 12:44:32 -544.048420 0.085394 BFGS: 61 12:44:32 -544.049376 0.088166 BFGS: 62 12:44:32 -544.050675 0.089919 BFGS: 63 12:44:32 -544.052539 0.090011 BFGS: 64 12:44:32 -544.054388 0.087672 BFGS: 65 12:44:33 -544.055612 0.084397 BFGS: 66 12:44:33 -544.056524 0.081696 BFGS: 67 12:44:33 -544.057904 0.078721 BFGS: 68 12:44:33 -544.060408 0.075177 BFGS: 69 12:44:33 -544.063859 0.072434 BFGS: 70 12:44:34 -544.067207 0.072101 BFGS: 71 12:44:34 -544.069475 0.073773 BFGS: 72 12:44:34 -544.071833 0.075447 BFGS: 73 12:44:34 -544.076102 0.076034 BFGS: 74 12:44:34 -544.080205 0.074739 BFGS: 75 12:44:34 -544.084381 0.072589 BFGS: 76 12:44:35 -544.088597 0.069986 BFGS: 77 12:44:35 -544.092796 0.067102 BFGS: 78 12:44:35 -544.096934 0.064054 BFGS: 79 12:44:35 -544.100969 0.060891 BFGS: 80 12:44:35 -544.104876 0.057670 BFGS: 81 12:44:36 -544.108638 0.054418 BFGS: 82 12:44:36 -544.112246 0.051161 BFGS: 83 12:44:36 -544.115694 0.047904 BFGS: 84 12:44:36 -544.118984 0.044667 BFGS: 85 12:44:36 -544.122118 0.041450 BFGS: 86 12:44:36 -544.125099 0.038259 BFGS: 87 12:44:36 -544.127933 0.035101 BFGS: 88 12:44:36 -544.130624 0.032567 BFGS: 89 12:44:37 -544.133175 0.033005 BFGS: 90 12:44:37 -544.135592 0.033343 BFGS: 91 12:44:37 -544.137881 0.033583 BFGS: 92 12:44:37 -544.140046 0.033700 BFGS: 93 12:44:38 -544.142092 0.033694 BFGS: 94 12:44:38 -544.144022 0.033547 BFGS: 95 12:44:38 -544.145841 0.033262 BFGS: 96 12:44:38 -544.147554 0.032808 BFGS: 97 12:44:38 -544.149165 0.032188 BFGS: 98 12:44:39 -544.150679 0.031357 BFGS: 99 12:44:39 -544.152101 0.030310 BFGS: 100 12:44:39 -544.153436 0.028979 BFGS: 101 12:44:39 -544.154694 0.027346 BFGS: 102 12:44:40 -544.155880 0.025282 BFGS: 103 12:44:40 -544.157016 0.022686 BFGS: 104 12:44:40 -544.158125 0.019118 BFGS: 105 12:44:41 -544.159284 0.015665 BFGS: 106 12:44:42 -544.160094 0.013079 BFGS: 107 12:44:43 -544.161039 0.012094 BFGS: 108 12:44:44 -544.161490 0.010856 BFGS: 109 12:44:45 -544.161719 0.008151 BFGS: 110 12:44:46 -544.161786 0.006133 BFGS: 111 12:44:47 -544.161855 0.004550 BFGS: 112 12:44:48 -544.161950 0.003425 BFGS: 113 12:44:49 -544.162004 0.002447 BFGS: 114 12:44:49 -544.162021 0.002084 BFGS: 115 12:44:49 -544.162026 0.002001 BFGS: 116 12:44:50 -544.162033 0.001856 BFGS: 117 12:44:50 -544.162042 0.001528 BFGS: 118 12:44:50 -544.162049 0.001143 BFGS: 119 12:44:51 -544.162053 0.000987 BFGS: 120 12:44:51 -544.162055 0.001006 BFGS: 121 12:44:51 -544.162057 0.001021 BFGS: 122 12:44:51 -544.162060 0.000905 BFGS: 123 12:44:52 -544.162063 0.000592 BFGS: 124 12:44:53 -544.162064 0.000553 BFGS: 125 12:44:54 -544.162064 0.000536 BFGS: 126 12:44:55 -544.162065 0.000492 BFGS: 127 12:44:55 -544.162065 0.000419 BFGS: 128 12:44:56 -544.162066 0.000366 BFGS: 129 12:44:57 -544.162066 0.000433 BFGS: 130 12:44:57 -544.162067 0.000370 BFGS: 131 12:44:58 -544.162067 0.000261 BFGS: 132 12:44:59 -544.162067 0.000205 BFGS: 133 12:44:59 -544.162067 0.000123 BFGS: 134 12:45:00 -544.162067 0.000076 BFGS: 135 12:45:01 -544.162067 0.000052 BFGS: 136 12:45:01 -544.162067 0.000051 BFGS: 137 12:45:02 -544.162067 0.000045 BFGS: 138 12:45:02 -544.162067 0.000033 BFGS: 139 12:45:03 -544.162067 0.000020 BFGS: 140 12:45:03 -544.162067 0.000017 BFGS: 141 12:45:05 -544.162067 0.000012 BFGS: 142 12:45:06 -544.162067 0.000012 BFGS: 143 12:45:07 -544.162067 0.000011 BFGS: 144 12:45:08 -544.162067 0.000009 BFGS: 145 12:45:08 -544.162067 0.000006 BFGS: 146 12:45:09 -544.162067 0.000003 BFGS: 147 12:45:09 -544.162067 0.000001 BFGS: 148 12:45:09 -544.162067 0.000000 BFGS: 149 12:45:10 -544.162067 0.000000 Minimization converged after 149 steps. Maximum force component: 4.8170194040270955e-09 eV/Angstrom Maximum stress component: 9.572225485415183e-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 = [[9.52700018e-33 3.96655389e-32 9.70869207e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 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([[12.97499510185927, 3.754054945855533e-18, 1.276188812155985e-37], [-3.7540549458555275e-18, 12.974995101859253, -8.350884282732282e-20], [-1.9809899509545234e-36, -6.722727576565678e-20, 10.918989495211557]]) forces = [[-3.19858324e-31 -4.79787487e-31 2.69173873e-31] [-1.59929162e-31 3.19858324e-31 1.34586937e-31] [ 9.25445995e-50 -3.19858324e-31 -5.38347746e-31] [-7.99645811e-31 -2.33225939e-49 3.02820607e-31] [ 7.69044421e-10 -5.51171371e-10 9.01027520e-10] [-7.69044421e-10 5.51171371e-10 9.01027520e-10] [ 5.51171371e-10 7.69044421e-10 9.01027520e-10] [-5.51171371e-10 -7.69044421e-10 9.01027520e-10] [-7.69044421e-10 5.51171371e-10 -9.01027520e-10] [ 7.69044421e-10 -5.51171371e-10 -9.01027520e-10] [-5.51171371e-10 -7.69044421e-10 -9.01027520e-10] [ 5.51171371e-10 7.69044421e-10 -9.01027520e-10] [ 7.69044421e-10 -5.51171371e-10 9.01027520e-10] [-7.69044421e-10 5.51171371e-10 9.01027520e-10] [ 5.51171371e-10 7.69044421e-10 9.01027520e-10] [-5.51171371e-10 -7.69044421e-10 9.01027520e-10] [-7.69044421e-10 5.51171371e-10 -9.01027520e-10] [ 7.69044421e-10 -5.51171371e-10 -9.01027520e-10] [-5.51171371e-10 -7.69044421e-10 -9.01027520e-10] [ 5.51171371e-10 7.69044421e-10 -9.01027520e-10] [ 5.40880388e-10 -3.30238922e-10 1.01219415e-09] [-5.40880388e-10 3.30238922e-10 1.01219415e-09] [ 3.30238922e-10 5.40880388e-10 1.01219415e-09] [-3.30238922e-10 -5.40880388e-10 1.01219415e-09] [-5.40880388e-10 3.30238922e-10 -1.01219415e-09] [ 5.40880388e-10 -3.30238922e-10 -1.01219415e-09] [-3.30238922e-10 -5.40880388e-10 -1.01219415e-09] [ 3.30238922e-10 5.40880388e-10 -1.01219415e-09] [ 5.40880388e-10 -3.30238922e-10 1.01219415e-09] [-5.40880388e-10 3.30238922e-10 1.01219415e-09] [ 3.30238922e-10 5.40880388e-10 1.01219415e-09] [-3.30238922e-10 -5.40880388e-10 1.01219415e-09] [-5.40880388e-10 3.30238922e-10 -1.01219415e-09] [ 5.40880388e-10 -3.30238922e-10 -1.01219415e-09] [-3.30238922e-10 -5.40880388e-10 -1.01219415e-09] [ 3.30238922e-10 5.40880388e-10 -1.01219415e-09] [ 8.86790690e-11 -2.28266182e-09 -8.76564568e-10] [-8.86790690e-11 2.28266182e-09 -8.76564568e-10] [ 2.28266182e-09 8.86790690e-11 -8.76564568e-10] [-2.28266182e-09 -8.86790690e-11 -8.76564568e-10] [-8.86790690e-11 2.28266182e-09 8.76564568e-10] [ 8.86790690e-11 -2.28266182e-09 8.76564568e-10] [-2.28266182e-09 -8.86790690e-11 8.76564568e-10] [ 2.28266182e-09 8.86790690e-11 8.76564568e-10] [ 8.86790690e-11 -2.28266182e-09 -8.76564568e-10] [-8.86790690e-11 2.28266182e-09 -8.76564568e-10] [ 2.28266182e-09 8.86790690e-11 -8.76564568e-10] [-2.28266182e-09 -8.86790690e-11 -8.76564568e-10] [-8.86790690e-11 2.28266182e-09 8.76564568e-10] [ 8.86790690e-11 -2.28266182e-09 8.76564568e-10] [-2.28266182e-09 -8.86790690e-11 8.76564568e-10] [ 2.28266182e-09 8.86790690e-11 8.76564568e-10] [ 1.57395552e-09 -1.57352172e-09 1.59876668e-09] [-1.57395552e-09 1.57352172e-09 1.59876668e-09] [ 1.57352172e-09 1.57395552e-09 1.59876668e-09] [-1.57352172e-09 -1.57395552e-09 1.59876668e-09] [-1.57395552e-09 1.57352172e-09 -1.59876668e-09] [ 1.57395552e-09 -1.57352172e-09 -1.59876668e-09] [-1.57352172e-09 -1.57395552e-09 -1.59876668e-09] [ 1.57352172e-09 1.57395552e-09 -1.59876668e-09] [ 1.57395552e-09 -1.57352172e-09 1.59876668e-09] [-1.57395552e-09 1.57352172e-09 1.59876668e-09] [ 1.57352172e-09 1.57395552e-09 1.59876668e-09] [-1.57352172e-09 -1.57395552e-09 1.59876668e-09] [-1.57395552e-09 1.57352172e-09 -1.59876668e-09] [ 1.57395552e-09 -1.57352172e-09 -1.59876668e-09] [-1.57352172e-09 -1.57395552e-09 -1.59876668e-09] [ 1.57352172e-09 1.57395552e-09 -1.59876668e-09] [ 6.67948554e-10 4.81701940e-09 2.15204842e-09] [-6.67948554e-10 -4.81701940e-09 2.15204842e-09] [-4.81701940e-09 6.67948554e-10 2.15204842e-09] [ 4.81701940e-09 -6.67948554e-10 2.15204842e-09] [-6.67948554e-10 -4.81701940e-09 -2.15204842e-09] [ 6.67948554e-10 4.81701940e-09 -2.15204842e-09] [ 4.81701940e-09 -6.67948554e-10 -2.15204842e-09] [-4.81701940e-09 6.67948554e-10 -2.15204842e-09] [ 6.67948554e-10 4.81701940e-09 2.15204842e-09] [-6.67948554e-10 -4.81701940e-09 2.15204842e-09] [-4.81701940e-09 6.67948554e-10 2.15204842e-09] [ 4.81701940e-09 -6.67948554e-10 2.15204842e-09] [-6.67948554e-10 -4.81701940e-09 -2.15204842e-09] [ 6.67948554e-10 4.81701940e-09 -2.15204842e-09] [ 4.81701940e-09 -6.67948554e-10 -2.15204842e-09] [-4.81701940e-09 6.67948554e-10 -2.15204842e-09] [-1.90787376e-09 -2.07466310e-09 8.73532159e-11] [ 1.90787376e-09 2.07466310e-09 8.73532159e-11] [ 2.07466310e-09 -1.90787376e-09 8.73532159e-11] [-2.07466310e-09 1.90787376e-09 8.73532159e-11] [ 1.90787376e-09 2.07466310e-09 -8.73532159e-11] [-1.90787376e-09 -2.07466310e-09 -8.73532159e-11] [-2.07466310e-09 1.90787376e-09 -8.73532159e-11] [ 2.07466310e-09 -1.90787376e-09 -8.73532159e-11] [-1.90787376e-09 -2.07466310e-09 8.73532159e-11] [ 1.90787376e-09 2.07466310e-09 8.73532159e-11] [ 2.07466310e-09 -1.90787376e-09 8.73532159e-11] [-2.07466310e-09 1.90787376e-09 8.73532159e-11] [ 1.90787376e-09 2.07466310e-09 -8.73532159e-11] [-1.90787376e-09 -2.07466310e-09 -8.73532159e-11] [-2.07466310e-09 1.90787376e-09 -8.73532159e-11] [ 2.07466310e-09 -1.90787376e-09 -8.73532159e-11] [-2.96273223e-09 -2.19091635e-10 -2.72117792e-09] [ 2.96273223e-09 2.19091635e-10 -2.72117792e-09] [ 2.19091635e-10 -2.96273223e-09 -2.72117792e-09] [-2.19091635e-10 2.96273223e-09 -2.72117792e-09] [ 2.96273223e-09 2.19091635e-10 2.72117792e-09] [-2.96273223e-09 -2.19091635e-10 2.72117792e-09] [-2.19091635e-10 2.96273223e-09 2.72117792e-09] [ 2.19091635e-10 -2.96273223e-09 2.72117792e-09] [-2.96273223e-09 -2.19091635e-10 -2.72117792e-09] [ 2.96273223e-09 2.19091635e-10 -2.72117792e-09] [ 2.19091635e-10 -2.96273223e-09 -2.72117792e-09] [-2.19091635e-10 2.96273223e-09 -2.72117792e-09] [ 2.96273223e-09 2.19091635e-10 2.72117792e-09] [-2.96273223e-09 -2.19091635e-10 2.72117792e-09] [-2.19091635e-10 2.96273223e-09 2.72117792e-09] [ 2.19091635e-10 -2.96273223e-09 2.72117792e-09]] stress = [-3.46315982e-11 -3.46315982e-11 -9.57222549e-11 -6.35344315e-31 6.01573740e-48 -9.72758151e-46] energy per atom = -4.691052302122816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0