element(s): ['Al', 'Mg'] AFLOW prototype label: A30B23_hR53_148_5f_a2c3f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.771796', '1.7029179', '0.83908265', '0.57721743', '0.26534258', '0.59074834', '0.6492734', '0.33906271', '0.83454273', '0.63999898', '0.56957562', '0.81768135', '0.71718242', '0.74027573', '0.99083998', '0.58455228', '0.12703057', '0.75590653', '0.83076696', '0.58165668', '0.88712245', '0.40531356', '0.44286504', '0.95184048', '0.15192119', '0.3087187', '0.8821025', '0.92997536'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.14748529 0.91103977 0.50178811] [0.03546417 0.76999208 0.60453481] [0.01570262 0.88379845 0.7014798 ] [0.81266295 0.78104935 0.77188933] [0.25953227 0.81532816 0.57123469] [0. 0. 0. ] [0. 0. 0.83908265] [0. 0. 0.57721743] [0.780616 0.73757511 0.62469756] [0.63637895 0.56370176 0.51554224] [0.22304317 0.82482969 0.70693219]] spacegroup = 148 cell = [[12.7718, 0, 0], [-6.3859, 11.060703252054, 0], [0, 0, 21.7493]] ========================================= Step Time Energy fmax BFGS: 0 11:30:18 -432.091072 0.158641 BFGS: 1 11:30:19 -432.118185 0.146684 BFGS: 2 11:30:19 -432.316812 0.104815 BFGS: 3 11:30:19 -432.322771 0.104619 BFGS: 4 11:30:19 -432.355907 0.102732 BFGS: 5 11:30:19 -432.357979 0.102482 BFGS: 6 11:30:20 -432.378991 0.097933 BFGS: 7 11:30:20 -432.382298 0.096737 BFGS: 8 11:30:20 -432.386187 0.095410 BFGS: 9 11:30:20 -432.391039 0.093875 BFGS: 10 11:30:20 -432.397702 0.091620 BFGS: 11 11:30:20 -432.402111 0.089925 BFGS: 12 11:30:21 -432.404509 0.088860 BFGS: 13 11:30:21 -432.406453 0.087634 BFGS: 14 11:30:21 -432.409370 0.084946 BFGS: 15 11:30:21 -432.412897 0.080457 BFGS: 16 11:30:21 -432.415604 0.076023 BFGS: 17 11:30:21 -432.417150 0.073584 BFGS: 18 11:30:21 -432.418692 0.071909 BFGS: 19 11:30:21 -432.421603 0.069350 BFGS: 20 11:30:22 -432.426257 0.065467 BFGS: 21 11:30:22 -432.430808 0.061834 BFGS: 22 11:30:22 -432.434753 0.058331 BFGS: 23 11:30:22 -432.436481 0.056813 BFGS: 24 11:30:22 -432.437761 0.056029 BFGS: 25 11:30:22 -432.440014 0.054344 BFGS: 26 11:30:22 -432.442958 0.051126 BFGS: 27 11:30:22 -432.445665 0.046782 BFGS: 28 11:30:22 -432.447003 0.043914 BFGS: 29 11:30:23 -432.447708 0.042565 BFGS: 30 11:30:23 -432.448631 0.041148 BFGS: 31 11:30:23 -432.450307 0.038652 BFGS: 32 11:30:23 -432.452552 0.035115 BFGS: 33 11:30:23 -432.454476 0.031943 BFGS: 34 11:30:23 -432.455656 0.030257 BFGS: 35 11:30:23 -432.456664 0.029072 BFGS: 36 11:30:24 -432.458150 0.027014 BFGS: 37 11:30:24 -432.460016 0.023479 BFGS: 38 11:30:24 -432.461375 0.019856 BFGS: 39 11:30:24 -432.461901 0.018175 BFGS: 40 11:30:24 -432.462139 0.017693 BFGS: 41 11:30:24 -432.462443 0.017263 BFGS: 42 11:30:25 -432.462855 0.016652 BFGS: 43 11:30:25 -432.463216 0.016024 BFGS: 44 11:30:25 -432.463436 0.015637 BFGS: 45 11:30:25 -432.463609 0.015397 BFGS: 46 11:30:25 -432.463859 0.015074 BFGS: 47 11:30:25 -432.464196 0.014577 BFGS: 48 11:30:26 -432.464483 0.014050 BFGS: 49 11:30:26 -432.464634 0.013723 BFGS: 50 11:30:26 -432.464733 0.013504 BFGS: 51 11:30:26 -432.464876 0.013444 BFGS: 52 11:30:26 -432.465091 0.013600 BFGS: 53 11:30:26 -432.465298 0.013806 BFGS: 54 11:30:26 -432.465403 0.013928 BFGS: 55 11:30:27 -432.465446 0.013945 BFGS: 56 11:30:27 -432.465492 0.013922 BFGS: 57 11:30:27 -432.465593 0.013837 BFGS: 58 11:30:27 -432.465775 0.013639 BFGS: 59 11:30:27 -432.466019 0.013314 BFGS: 60 11:30:27 -432.466216 0.012997 BFGS: 61 11:30:27 -432.466339 0.012792 BFGS: 62 11:30:28 -432.466459 0.012594 BFGS: 63 11:30:28 -432.466676 0.012192 BFGS: 64 11:30:28 -432.467039 0.011393 BFGS: 65 11:30:28 -432.467469 0.011140 BFGS: 66 11:30:28 -432.467777 0.010910 BFGS: 67 11:30:28 -432.467964 0.009405 BFGS: 68 11:30:28 -432.468174 0.011345 BFGS: 69 11:30:28 -432.468571 0.013078 BFGS: 70 11:30:29 -432.469215 0.012710 BFGS: 71 11:30:29 -432.469878 0.008897 BFGS: 72 11:30:29 -432.470335 0.011531 BFGS: 73 11:30:29 -432.470550 0.012122 BFGS: 74 11:30:29 -432.470803 0.011541 BFGS: 75 11:30:29 -432.471211 0.010623 BFGS: 76 11:30:29 -432.471758 0.009096 BFGS: 77 11:30:29 -432.472151 0.008301 BFGS: 78 11:30:30 -432.472290 0.006355 BFGS: 79 11:30:30 -432.472337 0.005273 BFGS: 80 11:30:30 -432.472393 0.004547 BFGS: 81 11:30:30 -432.472478 0.003604 BFGS: 82 11:30:30 -432.472549 0.002932 BFGS: 83 11:30:31 -432.472578 0.002127 BFGS: 84 11:30:31 -432.472584 0.001886 BFGS: 85 11:30:31 -432.472589 0.001753 BFGS: 86 11:30:31 -432.472598 0.001487 BFGS: 87 11:30:31 -432.472608 0.001234 BFGS: 88 11:30:32 -432.472615 0.000753 BFGS: 89 11:30:32 -432.472617 0.000477 BFGS: 90 11:30:32 -432.472617 0.000418 BFGS: 91 11:30:33 -432.472617 0.000371 BFGS: 92 11:30:33 -432.472618 0.000257 BFGS: 93 11:30:33 -432.472619 0.000193 BFGS: 94 11:30:33 -432.472619 0.000154 BFGS: 95 11:30:33 -432.472619 0.000131 BFGS: 96 11:30:34 -432.472619 0.000126 BFGS: 97 11:30:34 -432.472619 0.000121 BFGS: 98 11:30:34 -432.472619 0.000075 BFGS: 99 11:30:35 -432.472619 0.000048 BFGS: 100 11:30:35 -432.472619 0.000025 BFGS: 101 11:30:35 -432.472619 0.000021 BFGS: 102 11:30:35 -432.472619 0.000020 BFGS: 103 11:30:36 -432.472619 0.000016 BFGS: 104 11:30:36 -432.472619 0.000010 BFGS: 105 11:30:36 -432.472619 0.000006 BFGS: 106 11:30:36 -432.472619 0.000003 BFGS: 107 11:30:37 -432.472619 0.000003 BFGS: 108 11:30:37 -432.472619 0.000003 BFGS: 109 11:30:38 -432.472619 0.000003 BFGS: 110 11:30:38 -432.472619 0.000002 BFGS: 111 11:30:38 -432.472619 0.000001 BFGS: 112 11:30:39 -432.472619 0.000001 BFGS: 113 11:30:39 -432.472619 0.000001 BFGS: 114 11:30:39 -432.472619 0.000001 BFGS: 115 11:30:39 -432.472619 0.000001 BFGS: 116 11:30:39 -432.472619 0.000001 BFGS: 117 11:30:40 -432.472619 0.000001 BFGS: 118 11:30:40 -432.472619 0.000001 BFGS: 119 11:30:40 -432.472619 0.000001 BFGS: 120 11:30:40 -432.472619 0.000001 BFGS: 121 11:30:41 -432.472619 0.000001 BFGS: 122 11:30:41 -432.472619 0.000001 BFGS: 123 11:30:41 -432.472619 0.000001 BFGS: 124 11:30:41 -432.472619 0.000001 BFGS: 125 11:30:41 -432.472619 0.000001 BFGS: 126 11:30:42 -432.472619 0.000000 BFGS: 127 11:30:42 -432.472619 0.000000 BFGS: 128 11:30:42 -432.472619 0.000000 BFGS: 129 11:30:42 -432.472619 0.000000 BFGS: 130 11:30:42 -432.472619 0.000000 BFGS: 131 11:30:43 -432.472619 0.000000 BFGS: 132 11:30:43 -432.472619 0.000000 BFGS: 133 11:30:43 -432.472619 0.000000 BFGS: 134 11:30:43 -432.472619 0.000000 BFGS: 135 11:30:44 -432.472619 0.000000 BFGS: 136 11:30:44 -432.472619 0.000000 BFGS: 137 11:30:44 -432.472619 0.000000 BFGS: 138 11:30:44 -432.472619 0.000000 BFGS: 139 11:30:44 -432.472619 0.000000 BFGS: 140 11:30:45 -432.472619 0.000000 BFGS: 141 11:30:45 -432.472619 0.000000 BFGS: 142 11:30:45 -432.472619 0.000000 BFGS: 143 11:30:45 -432.472619 0.000000 BFGS: 144 11:30:45 -432.472619 0.000000 BFGS: 145 11:30:46 -432.472619 0.000000 BFGS: 146 11:30:46 -432.472619 0.000000 BFGS: 147 11:30:46 -432.472619 0.000000 BFGS: 148 11:30:46 -432.472619 0.000000 BFGS: 149 11:30:47 -432.472619 0.000000 BFGS: 150 11:30:47 -432.472619 0.000000 BFGS: 151 11:30:47 -432.472619 0.000000 BFGS: 152 11:30:47 -432.472619 0.000000 BFGS: 153 11:30:48 -432.472619 0.000000 BFGS: 154 11:30:48 -432.472619 0.000000 BFGS: 155 11:30:48 -432.472619 0.000000 BFGS: 156 11:30:48 -432.472619 0.000000 BFGS: 157 11:30:48 -432.472619 0.000000 BFGS: 158 11:30:49 -432.472619 0.000000 BFGS: 159 11:30:49 -432.472619 0.000000 BFGS: 160 11:30:49 -432.472619 0.000000 BFGS: 161 11:30:49 -432.472619 0.000000 BFGS: 162 11:30:49 -432.472619 0.000000 BFGS: 163 11:30:50 -432.472619 0.000000 BFGS: 164 11:30:50 -432.472619 0.000000 BFGS: 165 11:30:50 -432.472619 0.000000 BFGS: 166 11:30:51 -432.472619 0.000000 BFGS: 167 11:30:51 -432.472619 0.000000 BFGS: 168 11:30:51 -432.472619 0.000000 BFGS: 169 11:30:51 -432.472619 0.000000 BFGS: 170 11:30:52 -432.472619 0.000000 BFGS: 171 11:30:52 -432.472619 0.000000 BFGS: 172 11:30:52 -432.472619 0.000000 BFGS: 173 11:30:53 -432.472619 0.000000 BFGS: 174 11:30:53 -432.472619 0.000000 BFGS: 175 11:30:53 -432.472619 0.000000 BFGS: 176 11:30:53 -432.472619 0.000000 BFGS: 177 11:30:53 -432.472619 0.000000 BFGS: 178 11:30:54 -432.472619 0.000000 BFGS: 179 11:30:54 -432.472619 0.000000 BFGS: 180 11:30:54 -432.472619 0.000000 BFGS: 181 11:30:54 -432.472619 0.000000 BFGS: 182 11:30:55 -432.472619 0.000000 BFGS: 183 11:30:55 -432.472619 0.000000 BFGS: 184 11:30:55 -432.472619 0.000000 BFGS: 185 11:30:55 -432.472619 0.000000 BFGS: 186 11:30:56 -432.472619 0.000000 BFGS: 187 11:30:56 -432.472619 0.000000 BFGS: 188 11:30:56 -432.472619 0.000000 BFGS: 189 11:30:57 -432.472619 0.000000 BFGS: 190 11:30:57 -432.472619 0.000000 BFGS: 191 11:30:57 -432.472619 0.000000 BFGS: 192 11:30:58 -432.472619 0.000000 BFGS: 193 11:30:58 -432.472619 0.000000 BFGS: 194 11:30:59 -432.472619 0.000000 BFGS: 195 11:30:59 -432.472619 0.000000 BFGS: 196 11:31:00 -432.472619 0.000000 BFGS: 197 11:31:00 -432.472619 0.000000 BFGS: 198 11:31:00 -432.472619 0.000000 BFGS: 199 11:31:01 -432.472619 0.000000 BFGS: 200 11:31:01 -432.472619 0.000000 BFGS: 201 11:31:02 -432.472619 0.000000 BFGS: 202 11:31:02 -432.472619 0.000000 BFGS: 203 11:31:03 -432.472619 0.000000 BFGS: 204 11:31:03 -432.472619 0.000000 BFGS: 205 11:31:04 -432.472619 0.000000 BFGS: 206 11:31:04 -432.472619 0.000000 BFGS: 207 11:31:04 -432.472619 0.000000 BFGS: 208 11:31:05 -432.472619 0.000000 BFGS: 209 11:31:05 -432.472619 0.000000 BFGS: 210 11:31:06 -432.472619 0.000000 BFGS: 211 11:31:06 -432.472619 0.000000 BFGS: 212 11:31:07 -432.472619 0.000000 BFGS: 213 11:31:07 -432.472619 0.000000 BFGS: 214 11:31:08 -432.472619 0.000000 BFGS: 215 11:31:08 -432.472619 0.000000 BFGS: 216 11:31:09 -432.472619 0.000000 BFGS: 217 11:31:09 -432.472619 0.000000 BFGS: 218 11:31:10 -432.472619 0.000000 BFGS: 219 11:31:10 -432.472619 0.000000 BFGS: 220 11:31:11 -432.472619 0.000000 BFGS: 221 11:31:12 -432.472619 0.000000 BFGS: 222 11:31:12 -432.472619 0.000000 BFGS: 223 11:31:12 -432.472619 0.000000 BFGS: 224 11:31:12 -432.472619 0.000000 BFGS: 225 11:31:13 -432.472619 0.000000 BFGS: 226 11:31:13 -432.472619 0.000000 BFGS: 227 11:31:13 -432.472619 0.000000 BFGS: 228 11:31:13 -432.472619 0.000000 BFGS: 229 11:31:13 -432.472619 0.000000 BFGS: 230 11:31:14 -432.472619 0.000000 BFGS: 231 11:31:14 -432.472619 0.000000 BFGS: 232 11:31:14 -432.472619 0.000000 BFGS: 233 11:31:14 -432.472619 0.000000 BFGS: 234 11:31:14 -432.472619 0.000000 BFGS: 235 11:31:14 -432.472619 0.000000 BFGS: 236 11:31:14 -432.472619 0.000000 BFGS: 237 11:31:15 -432.472619 0.000000 BFGS: 238 11:31:15 -432.472619 0.000000 BFGS: 239 11:31:15 -432.472619 0.000000 BFGS: 240 11:31:15 -432.472619 0.000000 BFGS: 241 11:31:15 -432.472619 0.000000 BFGS: 242 11:31:15 -432.472619 0.000000 BFGS: 243 11:31:16 -432.472619 0.000000 Minimization converged after 243 steps. Maximum force component: 9.459419572888722e-09 eV/Angstrom Maximum stress component: 4.9108337459708283e-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', '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', '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 = [[1.50714664e-01 9.12904592e-01 5.01116136e-01] [8.70954078e-02 2.37810072e-01 5.01116136e-01] [7.62189928e-01 8.49285336e-01 5.01116136e-01] [8.17381330e-01 2.46237926e-01 8.34449469e-01] [7.53762074e-01 5.71143405e-01 8.34449469e-01] [4.28856595e-01 1.82618670e-01 8.34449469e-01] [4.84047997e-01 5.79571259e-01 1.67782802e-01] [4.20428741e-01 9.04476738e-01 1.67782802e-01] [9.55232618e-02 5.15952003e-01 1.67782802e-01] [8.49285336e-01 8.70954078e-02 4.98883864e-01] [9.12904592e-01 7.62189928e-01 4.98883864e-01] [2.37810072e-01 1.50714664e-01 4.98883864e-01] [5.15952003e-01 4.20428741e-01 8.32217198e-01] [5.79571259e-01 9.55232618e-02 8.32217198e-01] [9.04476738e-01 4.84047997e-01 8.32217198e-01] [1.82618670e-01 7.53762074e-01 1.65550531e-01] [2.46237926e-01 4.28856595e-01 1.65550531e-01] [5.71143405e-01 8.17381330e-01 1.65550531e-01] [3.91076006e-02 7.72317003e-01 6.04096141e-01] [2.27682997e-01 2.66790597e-01 6.04096141e-01] [7.33209403e-01 9.60892399e-01 6.04096141e-01] [7.05774267e-01 1.05650337e-01 9.37429475e-01] [8.94349663e-01 6.00123931e-01 9.37429475e-01] [3.99876069e-01 2.94225733e-01 9.37429475e-01] [3.72440934e-01 4.38983670e-01 2.70762808e-01] [5.61016330e-01 9.33457264e-01 2.70762808e-01] [6.65427361e-02 6.27559066e-01 2.70762808e-01] [9.60892399e-01 2.27682997e-01 3.95903859e-01] [7.72317003e-01 7.33209403e-01 3.95903859e-01] [2.66790597e-01 3.91076006e-02 3.95903859e-01] [6.27559066e-01 5.61016330e-01 7.29237192e-01] [4.38983670e-01 6.65427361e-02 7.29237192e-01] [9.33457264e-01 3.72440934e-01 7.29237192e-01] [2.94225733e-01 8.94349663e-01 6.25705252e-02] [1.05650337e-01 3.99876069e-01 6.25705252e-02] [6.00123931e-01 7.05774267e-01 6.25705252e-02] [1.83552553e-02 8.84289348e-01 7.01881485e-01] [1.15710652e-01 1.34065907e-01 7.01881485e-01] [8.65934093e-01 9.81644745e-01 7.01881485e-01] [6.85021922e-01 2.17622682e-01 3.52148184e-02] [7.82377318e-01 4.67399240e-01 3.52148184e-02] [5.32600760e-01 3.14978078e-01 3.52148184e-02] [3.51688589e-01 5.50956015e-01 3.68548152e-01] [4.49043985e-01 8.00732574e-01 3.68548152e-01] [1.99267426e-01 6.48311411e-01 3.68548152e-01] [9.81644745e-01 1.15710652e-01 2.98118515e-01] [8.84289348e-01 8.65934093e-01 2.98118515e-01] [1.34065907e-01 1.83552553e-02 2.98118515e-01] [6.48311411e-01 4.49043985e-01 6.31451848e-01] [5.50956015e-01 1.99267426e-01 6.31451848e-01] [8.00732574e-01 3.51688589e-01 6.31451848e-01] [3.14978078e-01 7.82377318e-01 9.64785182e-01] [2.17622682e-01 5.32600760e-01 9.64785182e-01] [4.67399240e-01 6.85021922e-01 9.64785182e-01] [8.11560581e-01 7.80741187e-01 7.70452352e-01] [2.19258813e-01 3.08193948e-02 7.70452352e-01] [9.69180605e-01 1.88439419e-01 7.70452352e-01] [4.78227248e-01 1.14074520e-01 1.03785686e-01] [8.85925480e-01 3.64152728e-01 1.03785686e-01] [6.35847272e-01 5.21772752e-01 1.03785686e-01] [1.44893915e-01 4.47407853e-01 4.37119019e-01] [5.52592147e-01 6.97486061e-01 4.37119019e-01] [3.02513939e-01 8.55106085e-01 4.37119019e-01] [1.88439419e-01 2.19258813e-01 2.29547648e-01] [7.80741187e-01 9.69180605e-01 2.29547648e-01] [3.08193948e-02 8.11560581e-01 2.29547648e-01] [8.55106085e-01 5.52592147e-01 5.62880981e-01] [4.47407853e-01 3.02513939e-01 5.62880981e-01] [6.97486061e-01 1.44893915e-01 5.62880981e-01] [5.21772752e-01 8.85925480e-01 8.96214314e-01] [1.14074520e-01 6.35847272e-01 8.96214314e-01] [3.64152728e-01 4.78227248e-01 8.96214314e-01] [2.63126606e-01 8.13214092e-01 5.70181657e-01] [1.86785908e-01 4.49912514e-01 5.70181657e-01] [5.50087486e-01 7.36873394e-01 5.70181657e-01] [9.29793272e-01 1.46547425e-01 9.03514990e-01] [8.53452575e-01 7.83245847e-01 9.03514990e-01] [2.16754153e-01 7.02067277e-02 9.03514990e-01] [5.96459939e-01 4.79880758e-01 2.36848324e-01] [5.20119242e-01 1.16579181e-01 2.36848324e-01] [8.83420819e-01 4.03540061e-01 2.36848324e-01] [7.36873394e-01 1.86785908e-01 4.29818343e-01] [8.13214092e-01 5.50087486e-01 4.29818343e-01] [4.49912514e-01 2.63126606e-01 4.29818343e-01] [4.03540061e-01 5.20119242e-01 7.63151676e-01] [4.79880758e-01 8.83420819e-01 7.63151676e-01] [1.16579181e-01 5.96459939e-01 7.63151676e-01] [7.02067277e-02 8.53452575e-01 9.64850097e-02] [1.46547425e-01 2.16754153e-01 9.64850097e-02] [7.83245847e-01 9.29793272e-01 9.64850097e-02] [1.20450535e-16 2.40901071e-16 1.22511311e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [6.85597851e-17 2.53822792e-16 8.35234282e-01] [6.66666667e-01 3.33333333e-01 1.68567616e-01] [3.33333333e-01 6.66666667e-01 5.01900949e-01] [7.34071662e-17 3.08279707e-16 1.64765718e-01] [6.66666667e-01 3.33333333e-01 4.98099051e-01] [3.33333333e-01 6.66666667e-01 8.31432384e-01] [9.72843906e-17 2.74850662e-16 5.77007404e-01] [6.66666667e-01 3.33333333e-01 9.10340737e-01] [3.33333333e-01 6.66666667e-01 2.43674070e-01] [4.46825607e-17 2.87251837e-16 4.22992596e-01] [6.66666667e-01 3.33333333e-01 7.56325930e-01] [3.33333333e-01 6.66666667e-01 8.96592628e-02] [7.80599245e-01 7.36470616e-01 6.25677735e-01] [2.63529384e-01 4.41286290e-02 6.25677735e-01] [9.55871371e-01 2.19400755e-01 6.25677735e-01] [4.47265912e-01 6.98039497e-02 9.59011068e-01] [9.30196050e-01 3.77461962e-01 9.59011068e-01] [6.22538038e-01 5.52734088e-01 9.59011068e-01] [1.13932579e-01 4.03137283e-01 2.92344402e-01] [5.96862717e-01 7.10795296e-01 2.92344402e-01] [2.89204704e-01 8.86067421e-01 2.92344402e-01] [2.19400755e-01 2.63529384e-01 3.74322265e-01] [7.36470616e-01 9.55871371e-01 3.74322265e-01] [4.41286290e-02 7.80599245e-01 3.74322265e-01] [8.86067421e-01 5.96862717e-01 7.07655598e-01] [4.03137283e-01 2.89204704e-01 7.07655598e-01] [7.10795296e-01 1.13932579e-01 7.07655598e-01] [5.52734088e-01 9.30196050e-01 4.09889316e-02] [6.98039497e-02 6.22538038e-01 4.09889316e-02] [3.77461962e-01 4.47265912e-01 4.09889316e-02] [6.35909400e-01 5.64044730e-01 5.14484526e-01] [4.35955270e-01 7.18646701e-02 5.14484526e-01] [9.28135330e-01 3.64090600e-01 5.14484526e-01] [3.02576067e-01 8.97378063e-01 8.47817859e-01] [1.02621937e-01 4.05198003e-01 8.47817859e-01] [5.94801997e-01 6.97423933e-01 8.47817859e-01] [9.69242733e-01 2.30711397e-01 1.81151192e-01] [7.69288603e-01 7.38531337e-01 1.81151192e-01] [2.61468663e-01 3.07572665e-02 1.81151192e-01] [3.64090600e-01 4.35955270e-01 4.85515474e-01] [5.64044730e-01 9.28135330e-01 4.85515474e-01] [7.18646701e-02 6.35909400e-01 4.85515474e-01] [3.07572665e-02 7.69288603e-01 8.18848808e-01] [2.30711397e-01 2.61468663e-01 8.18848808e-01] [7.38531337e-01 9.69242733e-01 8.18848808e-01] [6.97423933e-01 1.02621937e-01 1.52182141e-01] [8.97378063e-01 5.94801997e-01 1.52182141e-01] [4.05198003e-01 3.02576067e-01 1.52182141e-01] [2.22111926e-01 8.22000555e-01 7.05515370e-01] [1.77999445e-01 4.00111371e-01 7.05515370e-01] [5.99888629e-01 7.77888074e-01 7.05515370e-01] [8.88778593e-01 1.55333889e-01 3.88487033e-02] [8.44666111e-01 7.33444704e-01 3.88487033e-02] [2.66555296e-01 1.11221407e-01 3.88487033e-02] [5.55445260e-01 4.88667222e-01 3.72182037e-01] [5.11332778e-01 6.67780375e-02 3.72182037e-01] [9.33221963e-01 4.44554740e-01 3.72182037e-01] [7.77888074e-01 1.77999445e-01 2.94484630e-01] [8.22000555e-01 5.99888629e-01 2.94484630e-01] [4.00111371e-01 2.22111926e-01 2.94484630e-01] [4.44554740e-01 5.11332778e-01 6.27817963e-01] [4.88667222e-01 9.33221963e-01 6.27817963e-01] [6.67780375e-02 5.55445260e-01 6.27817963e-01] [1.11221407e-01 8.44666111e-01 9.61151297e-01] [1.55333889e-01 2.66555296e-01 9.61151297e-01] [7.33444704e-01 8.88778593e-01 9.61151297e-01]] cellpar = Cell([[12.759162243441192, -5.315489875729318e-13, 3.356987706509555e-17], [-6.379581121720131, 11.049758633827498, 6.630318674193784e-17], [9.446358629220178e-16, 1.0511285442366967e-15, 21.542258214555684]]) forces = [[-2.07505542e-09 -2.48740391e-09 -5.74500671e-09] [ 3.19168269e-09 -5.53348751e-10 -5.74500671e-09] [-1.11662727e-09 3.04075266e-09 -5.74500671e-09] [-2.07505542e-09 -2.48740391e-09 -5.74500671e-09] [ 3.19168269e-09 -5.53348751e-10 -5.74500671e-09] [-1.11662727e-09 3.04075266e-09 -5.74500671e-09] [-2.07505542e-09 -2.48740391e-09 -5.74500671e-09] [ 3.19168269e-09 -5.53348751e-10 -5.74500671e-09] [-1.11662727e-09 3.04075266e-09 -5.74500671e-09] [ 2.07505542e-09 2.48740391e-09 5.74500671e-09] [-3.19168269e-09 5.53348751e-10 5.74500671e-09] [ 1.11662727e-09 -3.04075266e-09 5.74500671e-09] [ 2.07505542e-09 2.48740391e-09 5.74500671e-09] [-3.19168269e-09 5.53348751e-10 5.74500671e-09] [ 1.11662727e-09 -3.04075266e-09 5.74500671e-09] [ 2.07505542e-09 2.48740391e-09 5.74500671e-09] [-3.19168269e-09 5.53348751e-10 5.74500671e-09] [ 1.11662727e-09 -3.04075266e-09 5.74500671e-09] [-1.88012732e-09 6.91632354e-09 5.09753579e-10] [-5.04964823e-09 -5.08639979e-09 5.09753579e-10] [ 6.92977554e-09 -1.82992375e-09 5.09753579e-10] [-1.88012732e-09 6.91632354e-09 5.09753579e-10] [-5.04964823e-09 -5.08639979e-09 5.09753579e-10] [ 6.92977554e-09 -1.82992375e-09 5.09753579e-10] [-1.88012732e-09 6.91632354e-09 5.09753579e-10] [-5.04964823e-09 -5.08639979e-09 5.09753579e-10] [ 6.92977554e-09 -1.82992375e-09 5.09753579e-10] [ 1.88012732e-09 -6.91632354e-09 -5.09753579e-10] [ 5.04964823e-09 5.08639979e-09 -5.09753579e-10] [-6.92977554e-09 1.82992375e-09 -5.09753579e-10] [ 1.88012732e-09 -6.91632354e-09 -5.09753579e-10] [ 5.04964823e-09 5.08639979e-09 -5.09753579e-10] [-6.92977554e-09 1.82992375e-09 -5.09753579e-10] [ 1.88012732e-09 -6.91632354e-09 -5.09753579e-10] [ 5.04964823e-09 5.08639979e-09 -5.09753579e-10] [-6.92977554e-09 1.82992375e-09 -5.09753579e-10] [-3.06599393e-09 5.12801055e-10 1.07617852e-09] [ 1.08889822e-09 -2.91162916e-09 1.07617852e-09] [ 1.97709571e-09 2.39882811e-09 1.07617852e-09] [-3.06599393e-09 5.12801055e-10 1.07617852e-09] [ 1.08889822e-09 -2.91162916e-09 1.07617852e-09] [ 1.97709571e-09 2.39882811e-09 1.07617852e-09] [-3.06599393e-09 5.12801055e-10 1.07617852e-09] [ 1.08889822e-09 -2.91162916e-09 1.07617852e-09] [ 1.97709571e-09 2.39882811e-09 1.07617852e-09] [ 3.06599393e-09 -5.12801055e-10 -1.07617852e-09] [-1.08889822e-09 2.91162916e-09 -1.07617852e-09] [-1.97709571e-09 -2.39882811e-09 -1.07617852e-09] [ 3.06599393e-09 -5.12801055e-10 -1.07617852e-09] [-1.08889822e-09 2.91162916e-09 -1.07617852e-09] [-1.97709571e-09 -2.39882811e-09 -1.07617852e-09] [ 3.06599393e-09 -5.12801055e-10 -1.07617852e-09] [-1.08889822e-09 2.91162916e-09 -1.07617852e-09] [-1.97709571e-09 -2.39882811e-09 -1.07617852e-09] [-3.99912831e-09 -2.53473256e-09 -4.09698187e-09] [ 4.19470694e-09 -2.19598043e-09 -4.09698187e-09] [-1.95578631e-10 4.73071299e-09 -4.09698187e-09] [-3.99912831e-09 -2.53473256e-09 -4.09698187e-09] [ 4.19470694e-09 -2.19598043e-09 -4.09698187e-09] [-1.95578631e-10 4.73071299e-09 -4.09698187e-09] [-3.99912831e-09 -2.53473256e-09 -4.09698187e-09] [ 4.19470694e-09 -2.19598043e-09 -4.09698187e-09] [-1.95578631e-10 4.73071299e-09 -4.09698187e-09] [ 3.99912831e-09 2.53473256e-09 4.09698187e-09] [-4.19470694e-09 2.19598043e-09 4.09698187e-09] [ 1.95578631e-10 -4.73071299e-09 4.09698187e-09] [ 3.99912831e-09 2.53473256e-09 4.09698187e-09] [-4.19470694e-09 2.19598043e-09 4.09698187e-09] [ 1.95578631e-10 -4.73071299e-09 4.09698187e-09] [ 3.99912831e-09 2.53473256e-09 4.09698187e-09] [-4.19470694e-09 2.19598043e-09 4.09698187e-09] [ 1.95578631e-10 -4.73071299e-09 4.09698187e-09] [-2.89324136e-09 3.77140523e-09 -2.87162599e-09] [-1.81951206e-09 -4.39132314e-09 -2.87162599e-09] [ 4.71275342e-09 6.19917905e-10 -2.87162599e-09] [-2.89324136e-09 3.77140523e-09 -2.87162599e-09] [-1.81951206e-09 -4.39132314e-09 -2.87162599e-09] [ 4.71275342e-09 6.19917905e-10 -2.87162599e-09] [-2.89324136e-09 3.77140523e-09 -2.87162599e-09] [-1.81951206e-09 -4.39132314e-09 -2.87162599e-09] [ 4.71275342e-09 6.19917905e-10 -2.87162599e-09] [ 2.89324136e-09 -3.77140523e-09 2.87162599e-09] [ 1.81951206e-09 4.39132314e-09 2.87162599e-09] [-4.71275342e-09 -6.19917905e-10 2.87162599e-09] [ 2.89324136e-09 -3.77140523e-09 2.87162599e-09] [ 1.81951206e-09 4.39132314e-09 2.87162599e-09] [-4.71275342e-09 -6.19917905e-10 2.87162599e-09] [ 2.89324136e-09 -3.77140523e-09 2.87162599e-09] [ 1.81951206e-09 4.39132314e-09 2.87162599e-09] [-4.71275342e-09 -6.19917905e-10 2.87162599e-09] [ 1.39794504e-31 -5.81234752e-45 2.36025629e-31] [ 2.79589008e-31 -1.16527667e-44 -1.03261213e-31] [ 1.39794504e-31 -5.81234752e-45 2.36025629e-31] [ 3.41533098e-25 3.80035528e-25 7.78860351e-09] [ 3.41533098e-25 3.80036012e-25 7.78860351e-09] [ 3.41532784e-25 3.80035588e-25 7.78860351e-09] [-3.41533378e-25 -3.80035043e-25 -7.78860351e-09] [-3.41533413e-25 -3.80035104e-25 -7.78860351e-09] [-3.41533588e-25 -3.80035164e-25 -7.78860351e-09] [ 3.73094716e-26 4.15160315e-26 8.50844046e-10] [ 3.73095415e-26 4.15159105e-26 8.50844046e-10] [ 3.73094541e-26 4.15160618e-26 8.50844046e-10] [-3.73094017e-26 -4.15161526e-26 -8.50844046e-10] [-3.73094017e-26 -4.15161526e-26 -8.50844046e-10] [-3.73094541e-26 -4.15160618e-26 -8.50844046e-10] [-6.70095111e-09 -7.05400095e-09 9.79502902e-10] [ 9.45941957e-09 -2.27619342e-09 9.79502902e-10] [-2.75846846e-09 9.33019436e-09 9.79502902e-10] [-6.70095111e-09 -7.05400095e-09 9.79502902e-10] [ 9.45941957e-09 -2.27619342e-09 9.79502902e-10] [-2.75846846e-09 9.33019436e-09 9.79502902e-10] [-6.70095111e-09 -7.05400095e-09 9.79502902e-10] [ 9.45941957e-09 -2.27619342e-09 9.79502902e-10] [-2.75846846e-09 9.33019436e-09 9.79502902e-10] [ 6.70095111e-09 7.05400095e-09 -9.79502902e-10] [-9.45941957e-09 2.27619342e-09 -9.79502902e-10] [ 2.75846846e-09 -9.33019436e-09 -9.79502902e-10] [ 6.70095111e-09 7.05400095e-09 -9.79502902e-10] [-9.45941957e-09 2.27619342e-09 -9.79502902e-10] [ 2.75846846e-09 -9.33019436e-09 -9.79502902e-10] [ 6.70095111e-09 7.05400095e-09 -9.79502902e-10] [-9.45941957e-09 2.27619342e-09 -9.79502902e-10] [ 2.75846846e-09 -9.33019436e-09 -9.79502902e-10] [ 1.89499293e-09 -1.42023705e-09 -2.01803148e-09] [ 2.82464899e-10 2.35123054e-09 -2.01803148e-09] [-2.17745782e-09 -9.30993490e-10 -2.01803148e-09] [ 1.89499293e-09 -1.42023705e-09 -2.01803148e-09] [ 2.82464899e-10 2.35123054e-09 -2.01803148e-09] [-2.17745782e-09 -9.30993490e-10 -2.01803148e-09] [ 1.89499293e-09 -1.42023705e-09 -2.01803148e-09] [ 2.82464899e-10 2.35123054e-09 -2.01803148e-09] [-2.17745782e-09 -9.30993490e-10 -2.01803148e-09] [-1.89499293e-09 1.42023705e-09 2.01803148e-09] [-2.82464899e-10 -2.35123054e-09 2.01803148e-09] [ 2.17745782e-09 9.30993490e-10 2.01803148e-09] [-1.89499293e-09 1.42023705e-09 2.01803148e-09] [-2.82464899e-10 -2.35123054e-09 2.01803148e-09] [ 2.17745782e-09 9.30993490e-10 2.01803148e-09] [-1.89499293e-09 1.42023705e-09 2.01803148e-09] [-2.82464899e-10 -2.35123054e-09 2.01803148e-09] [ 2.17745782e-09 9.30993490e-10 2.01803148e-09] [-1.17106675e-09 -3.79506893e-09 1.49769861e-09] [ 3.87215948e-09 8.83360911e-10 1.49769861e-09] [-2.70109273e-09 2.91170802e-09 1.49769861e-09] [-1.17106675e-09 -3.79506893e-09 1.49769861e-09] [ 3.87215948e-09 8.83360911e-10 1.49769861e-09] [-2.70109273e-09 2.91170802e-09 1.49769861e-09] [-1.17106675e-09 -3.79506893e-09 1.49769861e-09] [ 3.87215948e-09 8.83360911e-10 1.49769861e-09] [-2.70109273e-09 2.91170802e-09 1.49769861e-09] [ 1.17106675e-09 3.79506893e-09 -1.49769861e-09] [-3.87215948e-09 -8.83360911e-10 -1.49769861e-09] [ 2.70109273e-09 -2.91170802e-09 -1.49769861e-09] [ 1.17106675e-09 3.79506893e-09 -1.49769861e-09] [-3.87215948e-09 -8.83360911e-10 -1.49769861e-09] [ 2.70109273e-09 -2.91170802e-09 -1.49769861e-09] [ 1.17106675e-09 3.79506893e-09 -1.49769861e-09] [-3.87215948e-09 -8.83360911e-10 -1.49769861e-09] [ 2.70109273e-09 -2.91170802e-09 -1.49769861e-09]] stress = [-6.34346819e-12 -6.34346819e-12 4.91083375e-11 -3.79519694e-26 -1.29772933e-26 3.12261520e-27] energy per atom = -2.719953578333586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0