element(s): ['Al', 'Mg'] AFLOW prototype label: A67B41_cP108_221_aeh2il_cfgm Parameter names: ['a', 'x3', 'x4', 'x5', 'x6', 'y7', 'y8', 'y9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6683', '0.66789393', '0.6769566', '0.66911045', '0.16528577', '0.66515378', '0.83948894', '0.839681', '0.66969755', '0.8391166', '0.66583874'] model name: EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0. 0. 0. ] [0.66789393 0. 0. ] [0.16528577 0.5 0. ] [0. 0.66515378 0.66515378] [0. 0.83948894 0.83948894] [0.5 0.839681 0.66969755] [0. 0.5 0.5 ] [0.6769566 0.5 0.5 ] [0.66911045 0.66911045 0.66911045] [0.8391166 0.8391166 0.66583874]] spacegroup = 221 cell = [[12.6683, 0, 0], [0, 12.6683, 0], [0, 0, 12.6683]] ========================================= Step Time Energy fmax BFGS: 0 16:44:25 -284.624608 0.267159 BFGS: 1 16:44:26 -284.674672 0.239783 BFGS: 2 16:44:26 -284.932107 0.063629 BFGS: 3 16:44:27 -284.933279 0.061618 BFGS: 4 16:44:27 -284.940942 0.020024 BFGS: 5 16:44:28 -284.942342 0.017512 BFGS: 6 16:44:29 -284.942761 0.013081 BFGS: 7 16:44:29 -284.942971 0.013088 BFGS: 8 16:44:29 -284.943365 0.010838 BFGS: 9 16:44:30 -284.943606 0.006563 BFGS: 10 16:44:30 -284.943693 0.005815 BFGS: 11 16:44:30 -284.943716 0.005779 BFGS: 12 16:44:31 -284.943740 0.005248 BFGS: 13 16:44:31 -284.943778 0.003735 BFGS: 14 16:44:31 -284.943813 0.002620 BFGS: 15 16:44:31 -284.943828 0.002205 BFGS: 16 16:44:31 -284.943831 0.001943 BFGS: 17 16:44:31 -284.943833 0.001719 BFGS: 18 16:44:32 -284.943837 0.001258 BFGS: 19 16:44:32 -284.943841 0.001145 BFGS: 20 16:44:32 -284.943842 0.001120 BFGS: 21 16:44:33 -284.943843 0.001121 BFGS: 22 16:44:33 -284.943843 0.001123 BFGS: 23 16:44:33 -284.943844 0.001119 BFGS: 24 16:44:33 -284.943844 0.001100 BFGS: 25 16:44:34 -284.943845 0.001067 BFGS: 26 16:44:34 -284.943845 0.001038 BFGS: 27 16:44:35 -284.943845 0.001013 BFGS: 28 16:44:35 -284.943846 0.000968 BFGS: 29 16:44:35 -284.943847 0.000870 BFGS: 30 16:44:36 -284.943848 0.000697 BFGS: 31 16:44:36 -284.943850 0.000701 BFGS: 32 16:44:36 -284.943852 0.000860 BFGS: 33 16:44:36 -284.943850 0.001251 BFGS: 34 16:44:37 -284.943853 0.000884 BFGS: 35 16:44:38 -284.943853 0.000799 BFGS: 36 16:44:38 -284.943855 0.000327 BFGS: 37 16:44:38 -284.943855 0.000342 BFGS: 38 16:44:39 -284.943855 0.000396 BFGS: 39 16:44:39 -284.943855 0.000349 BFGS: 40 16:44:40 -284.943855 0.000270 BFGS: 41 16:44:40 -284.943856 0.000147 BFGS: 42 16:44:41 -284.943856 0.000060 BFGS: 43 16:44:41 -284.943856 0.000029 BFGS: 44 16:44:42 -284.943856 0.000019 BFGS: 45 16:44:42 -284.943856 0.000017 BFGS: 46 16:44:43 -284.943856 0.000014 BFGS: 47 16:44:43 -284.943856 0.000009 BFGS: 48 16:44:44 -284.943856 0.000005 BFGS: 49 16:44:44 -284.943856 0.000002 BFGS: 50 16:44:44 -284.943856 0.000001 BFGS: 51 16:44:45 -284.943856 0.000001 BFGS: 52 16:44:45 -284.943856 0.000001 BFGS: 53 16:44:45 -284.943856 0.000001 BFGS: 54 16:44:45 -284.943856 0.000001 BFGS: 55 16:44:46 -284.943856 0.000001 BFGS: 56 16:44:46 -284.943856 0.000001 BFGS: 57 16:44:46 -284.943856 0.000001 BFGS: 58 16:44:46 -284.943856 0.000001 BFGS: 59 16:44:47 -284.943856 0.000001 BFGS: 60 16:44:47 -284.943856 0.000001 BFGS: 61 16:44:47 -284.943856 0.000001 BFGS: 62 16:44:48 -284.943856 0.000001 BFGS: 63 16:44:49 -284.943856 0.000001 BFGS: 64 16:44:49 -284.943856 0.000001 BFGS: 65 16:44:49 -284.943856 0.000001 BFGS: 66 16:44:50 -284.943856 0.000001 BFGS: 67 16:44:50 -284.943856 0.000001 BFGS: 68 16:44:51 -284.943856 0.000001 BFGS: 69 16:44:51 -284.943856 0.000001 BFGS: 70 16:44:51 -284.943856 0.000001 BFGS: 71 16:44:52 -284.943856 0.000001 BFGS: 72 16:44:52 -284.943856 0.000001 BFGS: 73 16:44:52 -284.943856 0.000001 BFGS: 74 16:44:53 -284.943856 0.000001 BFGS: 75 16:44:53 -284.943856 0.000001 BFGS: 76 16:44:53 -284.943856 0.000001 BFGS: 77 16:44:53 -284.943856 0.000000 BFGS: 78 16:44:54 -284.943856 0.000000 BFGS: 79 16:44:54 -284.943856 0.000000 BFGS: 80 16:44:54 -284.943856 0.000000 BFGS: 81 16:44:54 -284.943856 0.000000 BFGS: 82 16:44:54 -284.943856 0.000000 BFGS: 83 16:44:54 -284.943856 0.000000 BFGS: 84 16:44:54 -284.943856 0.000000 BFGS: 85 16:44:54 -284.943856 0.000000 BFGS: 86 16:44:54 -284.943856 0.000000 BFGS: 87 16:44:55 -284.943856 0.000000 BFGS: 88 16:44:55 -284.943856 0.000000 BFGS: 89 16:44:55 -284.943856 0.000000 BFGS: 90 16:44:55 -284.943856 0.000000 BFGS: 91 16:44:55 -284.943856 0.000000 BFGS: 92 16:44:55 -284.943856 0.000000 BFGS: 93 16:44:55 -284.943856 0.000000 BFGS: 94 16:44:56 -284.943856 0.000000 BFGS: 95 16:44:56 -284.943856 0.000000 BFGS: 96 16:44:56 -284.943856 0.000000 BFGS: 97 16:44:56 -284.943856 0.000000 BFGS: 98 16:44:56 -284.943856 0.000000 BFGS: 99 16:44:56 -284.943856 0.000000 BFGS: 100 16:44:57 -284.943856 0.000000 BFGS: 101 16:44:57 -284.943856 0.000000 BFGS: 102 16:44:58 -284.943856 0.000000 BFGS: 103 16:44:58 -284.943856 0.000000 BFGS: 104 16:44:58 -284.943856 0.000000 BFGS: 105 16:44:58 -284.943856 0.000000 BFGS: 106 16:44:59 -284.943856 0.000000 BFGS: 107 16:44:59 -284.943856 0.000000 BFGS: 108 16:44:59 -284.943856 0.000000 BFGS: 109 16:44:59 -284.943856 0.000000 BFGS: 110 16:44:59 -284.943856 0.000000 BFGS: 111 16:44:59 -284.943856 0.000000 BFGS: 112 16:45:00 -284.943856 0.000000 BFGS: 113 16:45:00 -284.943856 0.000000 BFGS: 114 16:45:00 -284.943856 0.000000 BFGS: 115 16:45:00 -284.943856 0.000000 BFGS: 116 16:45:00 -284.943856 0.000000 BFGS: 117 16:45:01 -284.943856 0.000000 BFGS: 118 16:45:01 -284.943856 0.000000 BFGS: 119 16:45:01 -284.943856 0.000000 BFGS: 120 16:45:01 -284.943856 0.000000 BFGS: 121 16:45:01 -284.943856 0.000000 BFGS: 122 16:45:01 -284.943856 0.000000 BFGS: 123 16:45:02 -284.943856 0.000000 BFGS: 124 16:45:02 -284.943856 0.000000 BFGS: 125 16:45:02 -284.943856 0.000000 BFGS: 126 16:45:02 -284.943856 0.000000 BFGS: 127 16:45:03 -284.943856 0.000000 BFGS: 128 16:45:03 -284.943856 0.000000 BFGS: 129 16:45:03 -284.943856 0.000000 BFGS: 130 16:45:03 -284.943856 0.000000 BFGS: 131 16:45:03 -284.943856 0.000000 BFGS: 132 16:45:04 -284.943856 0.000000 BFGS: 133 16:45:04 -284.943856 0.000000 BFGS: 134 16:45:04 -284.943856 0.000000 BFGS: 135 16:45:04 -284.943856 0.000000 BFGS: 136 16:45:05 -284.943856 0.000000 BFGS: 137 16:45:05 -284.943856 0.000000 BFGS: 138 16:45:05 -284.943856 0.000000 BFGS: 139 16:45:05 -284.943856 0.000000 BFGS: 140 16:45:06 -284.943856 0.000000 BFGS: 141 16:45:06 -284.943856 0.000000 BFGS: 142 16:45:06 -284.943856 0.000000 BFGS: 143 16:45:06 -284.943856 0.000000 BFGS: 144 16:45:06 -284.943856 0.000000 BFGS: 145 16:45:06 -284.943856 0.000000 BFGS: 146 16:45:06 -284.943856 0.000000 BFGS: 147 16:45:07 -284.943856 0.000000 BFGS: 148 16:45:07 -284.943856 0.000000 BFGS: 149 16:45:07 -284.943856 0.000000 BFGS: 150 16:45:07 -284.943856 0.000000 BFGS: 151 16:45:07 -284.943856 0.000000 BFGS: 152 16:45:07 -284.943856 0.000000 BFGS: 153 16:45:07 -284.943856 0.000000 BFGS: 154 16:45:07 -284.943856 0.000000 BFGS: 155 16:45:07 -284.943856 0.000000 BFGS: 156 16:45:08 -284.943856 0.000000 BFGS: 157 16:45:08 -284.943856 0.000000 BFGS: 158 16:45:08 -284.943856 0.000000 BFGS: 159 16:45:08 -284.943856 0.000000 BFGS: 160 16:45:08 -284.943856 0.000000 BFGS: 161 16:45:08 -284.943856 0.000000 BFGS: 162 16:45:08 -284.943856 0.000000 BFGS: 163 16:45:08 -284.943856 0.000000 BFGS: 164 16:45:08 -284.943856 0.000000 BFGS: 165 16:45:08 -284.943856 0.000000 BFGS: 166 16:45:09 -284.943856 0.000000 BFGS: 167 16:45:09 -284.943856 0.000000 BFGS: 168 16:45:09 -284.943856 0.000000 BFGS: 169 16:45:09 -284.943856 0.000000 BFGS: 170 16:45:09 -284.943856 0.000000 BFGS: 171 16:45:09 -284.943856 0.000000 BFGS: 172 16:45:09 -284.943856 0.000000 BFGS: 173 16:45:09 -284.943856 0.000000 BFGS: 174 16:45:09 -284.943856 0.000000 BFGS: 175 16:45:09 -284.943856 0.000000 BFGS: 176 16:45:09 -284.943856 0.000000 BFGS: 177 16:45:09 -284.943856 0.000000 BFGS: 178 16:45:10 -284.943856 0.000000 BFGS: 179 16:45:10 -284.943856 0.000000 BFGS: 180 16:45:10 -284.943856 0.000000 BFGS: 181 16:45:10 -284.943856 0.000000 BFGS: 182 16:45:10 -284.943856 0.000000 BFGS: 183 16:45:10 -284.943856 0.000000 BFGS: 184 16:45:10 -284.943856 0.000000 BFGS: 185 16:45:10 -284.943856 0.000000 BFGS: 186 16:45:10 -284.943856 0.000000 BFGS: 187 16:45:10 -284.943856 0.000000 BFGS: 188 16:45:11 -284.943856 0.000000 BFGS: 189 16:45:11 -284.943856 0.000000 BFGS: 190 16:45:11 -284.943856 0.000000 BFGS: 191 16:45:11 -284.943856 0.000000 BFGS: 192 16:45:11 -284.943856 0.000000 BFGS: 193 16:45:11 -284.943856 0.000000 BFGS: 194 16:45:11 -284.943856 0.000000 BFGS: 195 16:45:11 -284.943856 0.000000 BFGS: 196 16:45:11 -284.943856 0.000000 BFGS: 197 16:45:11 -284.943856 0.000000 BFGS: 198 16:45:12 -284.943856 0.000000 BFGS: 199 16:45:12 -284.943856 0.000000 BFGS: 200 16:45:12 -284.943856 0.000000 BFGS: 201 16:45:12 -284.943856 0.000000 BFGS: 202 16:45:12 -284.943856 0.000000 BFGS: 203 16:45:12 -284.943856 0.000000 BFGS: 204 16:45:12 -284.943856 0.000000 BFGS: 205 16:45:12 -284.943856 0.000000 BFGS: 206 16:45:13 -284.943856 0.000000 Minimization converged after 206 steps. Maximum force component: 9.883456902141001e-09 eV/Angstrom Maximum stress component: 4.411001187198393e-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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.67026256e-01 0.00000000e+00 3.30869655e-35] [3.32973744e-01 9.99378825e-36 1.33908604e-35] [4.22072532e-36 6.67026256e-01 0.00000000e+00] [1.29579416e-35 3.32973744e-01 1.47286392e-35] [0.00000000e+00 8.55211309e-36 6.67026256e-01] [1.08563479e-35 1.47286392e-35 3.32973744e-01] [1.65029030e-01 5.00000000e-01 1.42535218e-36] [8.34970970e-01 5.00000000e-01 2.37558697e-36] [1.97965395e-38 1.65029030e-01 5.00000000e-01] [0.00000000e+00 8.34970970e-01 5.00000000e-01] [5.00000000e-01 2.37558697e-37 1.65029030e-01] [5.00000000e-01 0.00000000e+00 8.34970970e-01] [5.00000000e-01 1.65029030e-01 3.08826306e-36] [5.00000000e-01 8.34970970e-01 0.00000000e+00] [1.65029030e-01 5.22629133e-36 5.00000000e-01] [8.34970970e-01 1.90046958e-36 5.00000000e-01] [2.12588382e-37 5.00000000e-01 8.34970970e-01] [1.00523812e-36 5.00000000e-01 1.65029030e-01] [0.00000000e+00 6.67459198e-01 6.67459198e-01] [1.57798272e-36 3.32540802e-01 6.67459198e-01] [0.00000000e+00 6.67459198e-01 3.32540802e-01] [0.00000000e+00 3.32540802e-01 3.32540802e-01] [6.67459198e-01 3.32582176e-36 6.67459198e-01] [6.67459198e-01 3.80093915e-36 3.32540802e-01] [3.32540802e-01 1.42535218e-36 6.67459198e-01] [3.32540802e-01 1.66291088e-36 3.32540802e-01] [6.67459198e-01 6.67459198e-01 1.90046958e-36] [3.32540802e-01 6.67459198e-01 9.02723048e-36] [6.67459198e-01 3.32540802e-01 0.00000000e+00] [3.32540802e-01 3.32540802e-01 0.00000000e+00] [2.76216489e-37 8.37736238e-01 8.37736238e-01] [0.00000000e+00 1.62263762e-01 8.37736238e-01] [1.32659557e-37 8.37736238e-01 1.62263762e-01] [0.00000000e+00 1.62263762e-01 1.62263762e-01] [8.37736238e-01 1.42535218e-36 8.37736238e-01] [8.37736238e-01 1.18779348e-37 1.62263762e-01] [1.62263762e-01 0.00000000e+00 8.37736238e-01] [1.62263762e-01 0.00000000e+00 1.62263762e-01] [8.37736238e-01 8.37736238e-01 6.17652612e-36] [1.62263762e-01 8.37736238e-01 6.65164351e-36] [8.37736238e-01 1.62263762e-01 2.37558697e-37] [1.62263762e-01 1.62263762e-01 0.00000000e+00] [5.00000000e-01 8.37464924e-01 6.70601303e-01] [5.00000000e-01 1.62535076e-01 6.70601303e-01] [5.00000000e-01 8.37464924e-01 3.29398697e-01] [5.00000000e-01 1.62535076e-01 3.29398697e-01] [6.70601303e-01 5.00000000e-01 8.37464924e-01] [6.70601303e-01 5.00000000e-01 1.62535076e-01] [3.29398697e-01 5.00000000e-01 8.37464924e-01] [3.29398697e-01 5.00000000e-01 1.62535076e-01] [8.37464924e-01 6.70601303e-01 5.00000000e-01] [1.62535076e-01 6.70601303e-01 5.00000000e-01] [8.37464924e-01 3.29398697e-01 5.00000000e-01] [1.62535076e-01 3.29398697e-01 5.00000000e-01] [8.37464924e-01 5.00000000e-01 3.29398697e-01] [1.62535076e-01 5.00000000e-01 3.29398697e-01] [8.37464924e-01 5.00000000e-01 6.70601303e-01] [1.62535076e-01 5.00000000e-01 6.70601303e-01] [5.00000000e-01 6.70601303e-01 1.62535076e-01] [5.00000000e-01 6.70601303e-01 8.37464924e-01] [5.00000000e-01 3.29398697e-01 1.62535076e-01] [5.00000000e-01 3.29398697e-01 8.37464924e-01] [6.70601303e-01 8.37464924e-01 5.00000000e-01] [6.70601303e-01 1.62535076e-01 5.00000000e-01] [3.29398697e-01 8.37464924e-01 5.00000000e-01] [3.29398697e-01 1.62535076e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.37558697e-36] [6.72168850e-01 5.00000000e-01 5.00000000e-01] [3.27831150e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.72168850e-01 5.00000000e-01] [5.00000000e-01 3.27831150e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.72168850e-01] [5.00000000e-01 5.00000000e-01 3.27831150e-01] [6.70021585e-01 6.70021585e-01 6.70021585e-01] [3.29978415e-01 3.29978415e-01 6.70021585e-01] [3.29978415e-01 6.70021585e-01 3.29978415e-01] [6.70021585e-01 3.29978415e-01 3.29978415e-01] [6.70021585e-01 6.70021585e-01 3.29978415e-01] [3.29978415e-01 3.29978415e-01 3.29978415e-01] [6.70021585e-01 3.29978415e-01 6.70021585e-01] [3.29978415e-01 6.70021585e-01 6.70021585e-01] [8.38765432e-01 8.38765432e-01 6.68920695e-01] [1.61234568e-01 1.61234568e-01 6.68920695e-01] [1.61234568e-01 8.38765432e-01 3.31079305e-01] [8.38765432e-01 1.61234568e-01 3.31079305e-01] [6.68920695e-01 8.38765432e-01 8.38765432e-01] [6.68920695e-01 1.61234568e-01 1.61234568e-01] [3.31079305e-01 1.61234568e-01 8.38765432e-01] [3.31079305e-01 8.38765432e-01 1.61234568e-01] [8.38765432e-01 6.68920695e-01 8.38765432e-01] [1.61234568e-01 6.68920695e-01 1.61234568e-01] [8.38765432e-01 3.31079305e-01 1.61234568e-01] [1.61234568e-01 3.31079305e-01 8.38765432e-01] [8.38765432e-01 8.38765432e-01 3.31079305e-01] [1.61234568e-01 1.61234568e-01 3.31079305e-01] [8.38765432e-01 1.61234568e-01 6.68920695e-01] [1.61234568e-01 8.38765432e-01 6.68920695e-01] [8.38765432e-01 6.68920695e-01 1.61234568e-01] [1.61234568e-01 6.68920695e-01 8.38765432e-01] [1.61234568e-01 3.31079305e-01 1.61234568e-01] [8.38765432e-01 3.31079305e-01 8.38765432e-01] [6.68920695e-01 8.38765432e-01 1.61234568e-01] [6.68920695e-01 1.61234568e-01 8.38765432e-01] [3.31079305e-01 8.38765432e-01 8.38765432e-01] [3.31079305e-01 1.61234568e-01 1.61234568e-01]] cellpar = Cell([[12.667461040032673, 1.0420497904067503e-31, -4.5681701742724495e-31], [-1.8678335111046994e-31, 12.667461040032673, 5.454492693355619e-20], [3.51441855540174e-33, 5.45449269330905e-20, 12.667461040032673]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.88345690e-09 8.13032238e-41 1.04092341e-31] [-9.88345690e-09 -8.13032238e-41 -1.56138512e-31] [ 1.04092341e-31 9.88345690e-09 4.26613525e-29] [ 1.04092342e-31 -9.88345690e-09 -4.25572601e-29] [ 5.20461707e-32 4.26093063e-29 9.88345690e-09] [-2.74203364e-42 -4.24531678e-29 -9.88345690e-09] [-9.81472071e-09 2.08184683e-31 3.53940812e-40] [ 9.81472071e-09 8.07377866e-41 -3.53940812e-40] [ 1.44719326e-40 -9.81472071e-09 -4.20531037e-29] [ 1.30115425e-32 9.81472071e-09 4.22612884e-29] [ 2.08184683e-31 -4.22612884e-29 -9.81472071e-09] [ 1.04092341e-31 4.22612884e-29 9.81472071e-09] [ 1.44719326e-40 -9.81472071e-09 -4.22612884e-29] [ 2.08184683e-31 9.81472071e-09 4.22612884e-29] [-9.81472071e-09 -8.07377866e-41 3.53940812e-40] [ 9.81472071e-09 8.07377866e-41 2.08184683e-31] [ 2.72296370e-42 4.24694731e-29 9.81472071e-09] [-2.72296370e-42 -4.22612884e-29 -9.81472071e-09] [ 8.15680929e-42 -5.63794760e-10 -5.63794760e-10] [-8.46964400e-42 5.63794760e-10 -5.63794760e-10] [ 8.46964400e-42 -5.63794760e-10 5.63794760e-10] [-8.15680929e-42 5.63794760e-10 5.63794760e-10] [-5.63794760e-10 -2.42764859e-30 -5.63794760e-10] [-5.63794760e-10 2.42764859e-30 5.63794760e-10] [ 5.63794760e-10 -2.42764859e-30 -5.63794760e-10] [ 5.63794760e-10 2.42764859e-30 5.63794760e-10] [-5.63794760e-10 -5.63794760e-10 -2.42764859e-30] [ 5.63794760e-10 -5.63794760e-10 -2.42764859e-30] [-5.63794760e-10 5.63794760e-10 2.42764859e-30] [ 5.63794760e-10 5.63794760e-10 2.42764859e-30] [-5.25596435e-41 3.63289744e-09 3.63289744e-09] [ 1.56138512e-31 -3.63289744e-09 3.63289744e-09] [-2.60230854e-32 3.63289744e-09 -3.63289744e-09] [-5.20461707e-32 -3.63289744e-09 -3.63289744e-09] [ 3.63289744e-09 1.55388313e-29 3.63289744e-09] [ 3.63289744e-09 -1.56429236e-29 -3.63289744e-09] [-3.63289744e-09 1.56429236e-29 3.63289744e-09] [-3.63289744e-09 -1.57209929e-29 -3.63289744e-09] [ 3.63289744e-09 3.63289744e-09 1.55388313e-29] [-3.63289744e-09 3.63289744e-09 1.56429236e-29] [ 3.63289744e-09 -3.63289744e-09 -1.56429236e-29] [-3.63289744e-09 -3.63289744e-09 -1.57470160e-29] [ 5.20461707e-32 2.72961854e-09 5.68164588e-09] [-5.20461707e-32 -2.72961854e-09 5.68164588e-09] [ 1.04092341e-31 2.72961854e-09 -5.68164588e-09] [ 3.86722813e-41 -2.72961854e-09 -5.68164588e-09] [ 5.68164588e-09 1.17795105e-29 2.72961854e-09] [ 5.68164588e-09 -1.17014412e-29 -2.72961854e-09] [-5.68164588e-09 1.18575798e-29 2.72961854e-09] [-5.68164588e-09 -1.17534874e-29 -2.72961854e-09] [ 2.72961854e-09 5.68164588e-09 2.44646467e-29] [-2.72961854e-09 5.68164588e-09 2.45166929e-29] [ 2.72961854e-09 -5.68164588e-09 -2.44126006e-29] [-2.72961854e-09 -5.68164588e-09 -2.44646467e-29] [ 2.72961854e-09 -2.45166929e-29 -5.68164588e-09] [-2.72961854e-09 -2.43605544e-29 -5.68164588e-09] [ 2.72961854e-09 2.45166929e-29 5.68164588e-09] [-2.72961854e-09 2.45166929e-29 5.68164588e-09] [ 5.20461707e-32 5.68164588e-09 -2.72961854e-09] [-8.30193069e-41 5.68164588e-09 2.72961854e-09] [ 1.04092342e-31 -5.68164588e-09 -2.72961854e-09] [-5.20461707e-32 -5.68164588e-09 2.72961854e-09] [ 5.68164588e-09 2.72961854e-09 1.18315567e-29] [ 5.68164588e-09 -2.72961854e-09 -1.16493951e-29] [-5.68164588e-09 2.72961854e-09 1.17014412e-29] [-5.68164588e-09 -2.72961854e-09 -1.16493951e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.66137826e-09 5.47977831e-41 -2.40224220e-40] [-6.66137826e-09 -5.47977831e-41 2.40224220e-40] [-9.82228839e-41 6.66137826e-09 2.86832846e-29] [ 9.82228839e-41 -6.66137826e-09 -2.86832846e-29] [ 1.84811079e-42 2.86832846e-29 6.66137826e-09] [-1.84811079e-42 -2.86832846e-29 -6.66137826e-09] [ 3.25237768e-09 3.25237768e-09 3.25237768e-09] [-3.25237768e-09 -3.25237768e-09 3.25237768e-09] [-3.25237768e-09 3.25237768e-09 -3.25237768e-09] [ 3.25237768e-09 -3.25237768e-09 -3.25237768e-09] [ 3.25237768e-09 3.25237768e-09 -3.25237768e-09] [-3.25237768e-09 -3.25237768e-09 -3.25237768e-09] [ 3.25237768e-09 -3.25237768e-09 3.25237768e-09] [-3.25237768e-09 3.25237768e-09 3.25237768e-09] [ 3.00602326e-09 3.00602326e-09 4.31124836e-09] [-3.00602326e-09 -3.00602326e-09 4.31124836e-09] [-3.00602326e-09 3.00602326e-09 -4.31124836e-09] [ 3.00602326e-09 -3.00602326e-09 -4.31124836e-09] [ 4.31124836e-09 3.00602326e-09 3.00602326e-09] [ 4.31124836e-09 -3.00602326e-09 -3.00602326e-09] [-4.31124836e-09 -3.00602326e-09 3.00602326e-09] [-4.31124836e-09 3.00602326e-09 -3.00602326e-09] [ 3.00602326e-09 4.31124836e-09 3.00602326e-09] [-3.00602326e-09 4.31124836e-09 -3.00602326e-09] [ 3.00602326e-09 -4.31124836e-09 -3.00602326e-09] [-3.00602326e-09 -4.31124836e-09 3.00602326e-09] [ 3.00602326e-09 3.00602326e-09 -4.31124836e-09] [-3.00602326e-09 -3.00602326e-09 -4.31124836e-09] [ 3.00602326e-09 -3.00602326e-09 4.31124836e-09] [-3.00602326e-09 3.00602326e-09 4.31124836e-09] [ 3.00602326e-09 4.31124836e-09 -3.00602326e-09] [-3.00602326e-09 4.31124836e-09 3.00602326e-09] [-3.00602326e-09 -4.31124836e-09 -3.00602326e-09] [ 3.00602326e-09 -4.31124836e-09 3.00602326e-09] [ 4.31124836e-09 3.00602326e-09 -3.00602326e-09] [ 4.31124836e-09 -3.00602326e-09 3.00602326e-09] [-4.31124836e-09 3.00602326e-09 3.00602326e-09] [-4.31124836e-09 -3.00602326e-09 -3.00602326e-09]] stress = [-4.41100119e-11 -4.41100119e-11 -4.41100119e-11 9.75817075e-27 6.90028679e-60 -7.62698726e-59] energy per atom = -2.63836903339165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0