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_002 ==== 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 17:01:19 -432.091072 0.1586 BFGS: 1 17:01:23 -432.118185 0.1467 BFGS: 2 17:01:26 -432.316812 0.1048 BFGS: 3 17:01:29 -432.322771 0.1046 BFGS: 4 17:01:31 -432.355907 0.1027 BFGS: 5 17:01:35 -432.357979 0.1025 BFGS: 6 17:01:39 -432.378991 0.0979 BFGS: 7 17:01:45 -432.382298 0.0967 BFGS: 8 17:01:50 -432.386187 0.0954 BFGS: 9 17:01:54 -432.391039 0.0939 BFGS: 10 17:01:56 -432.397702 0.0916 BFGS: 11 17:02:00 -432.402111 0.0899 BFGS: 12 17:02:03 -432.404509 0.0889 BFGS: 13 17:02:05 -432.406453 0.0876 BFGS: 14 17:02:07 -432.409370 0.0849 BFGS: 15 17:02:11 -432.412897 0.0805 BFGS: 16 17:02:13 -432.415604 0.0760 BFGS: 17 17:02:15 -432.417150 0.0736 BFGS: 18 17:02:16 -432.418692 0.0719 BFGS: 19 17:02:17 -432.421603 0.0694 BFGS: 20 17:02:18 -432.426257 0.0655 BFGS: 21 17:02:19 -432.430808 0.0618 BFGS: 22 17:02:20 -432.434753 0.0583 BFGS: 23 17:02:23 -432.436481 0.0568 BFGS: 24 17:02:26 -432.437761 0.0560 BFGS: 25 17:02:28 -432.440014 0.0543 BFGS: 26 17:02:30 -432.442958 0.0511 BFGS: 27 17:02:32 -432.445665 0.0468 BFGS: 28 17:02:34 -432.447003 0.0439 BFGS: 29 17:02:35 -432.447708 0.0426 BFGS: 30 17:02:37 -432.448631 0.0411 BFGS: 31 17:02:38 -432.450307 0.0387 BFGS: 32 17:02:40 -432.452552 0.0351 BFGS: 33 17:02:41 -432.454476 0.0319 BFGS: 34 17:02:42 -432.455656 0.0303 BFGS: 35 17:02:43 -432.456664 0.0291 BFGS: 36 17:02:43 -432.458150 0.0270 BFGS: 37 17:02:44 -432.460016 0.0235 BFGS: 38 17:02:45 -432.461375 0.0199 BFGS: 39 17:02:45 -432.461901 0.0182 BFGS: 40 17:02:46 -432.462139 0.0177 BFGS: 41 17:02:46 -432.462443 0.0173 BFGS: 42 17:02:47 -432.462855 0.0167 BFGS: 43 17:02:48 -432.463216 0.0160 BFGS: 44 17:02:49 -432.463436 0.0156 BFGS: 45 17:02:50 -432.463609 0.0154 BFGS: 46 17:02:50 -432.463859 0.0151 BFGS: 47 17:02:52 -432.464196 0.0146 BFGS: 48 17:02:54 -432.464483 0.0140 BFGS: 49 17:02:56 -432.464634 0.0137 BFGS: 50 17:02:57 -432.464733 0.0135 BFGS: 51 17:02:58 -432.464876 0.0134 BFGS: 52 17:03:00 -432.465091 0.0136 BFGS: 53 17:03:01 -432.465298 0.0138 BFGS: 54 17:03:02 -432.465403 0.0139 BFGS: 55 17:03:04 -432.465446 0.0139 BFGS: 56 17:03:06 -432.465492 0.0139 BFGS: 57 17:03:07 -432.465593 0.0138 BFGS: 58 17:03:09 -432.465775 0.0136 BFGS: 59 17:03:10 -432.466019 0.0133 BFGS: 60 17:03:12 -432.466216 0.0130 BFGS: 61 17:03:13 -432.466339 0.0128 BFGS: 62 17:03:13 -432.466459 0.0126 BFGS: 63 17:03:14 -432.466676 0.0122 BFGS: 64 17:03:15 -432.467039 0.0114 BFGS: 65 17:03:16 -432.467469 0.0111 BFGS: 66 17:03:17 -432.467777 0.0109 BFGS: 67 17:03:18 -432.467964 0.0094 BFGS: 68 17:03:18 -432.468174 0.0113 BFGS: 69 17:03:19 -432.468571 0.0131 BFGS: 70 17:03:20 -432.469215 0.0127 BFGS: 71 17:03:21 -432.469878 0.0089 BFGS: 72 17:03:22 -432.470335 0.0115 BFGS: 73 17:03:23 -432.470550 0.0121 BFGS: 74 17:03:24 -432.470803 0.0115 BFGS: 75 17:03:25 -432.471211 0.0106 BFGS: 76 17:03:26 -432.471758 0.0091 BFGS: 77 17:03:28 -432.472151 0.0083 BFGS: 78 17:03:28 -432.472290 0.0064 BFGS: 79 17:03:29 -432.472337 0.0053 BFGS: 80 17:03:30 -432.472393 0.0045 BFGS: 81 17:03:31 -432.472478 0.0036 BFGS: 82 17:03:32 -432.472549 0.0029 BFGS: 83 17:03:33 -432.472578 0.0021 BFGS: 84 17:03:34 -432.472584 0.0019 BFGS: 85 17:03:35 -432.472589 0.0018 BFGS: 86 17:03:35 -432.472598 0.0015 BFGS: 87 17:03:36 -432.472608 0.0012 BFGS: 88 17:03:37 -432.472615 0.0008 BFGS: 89 17:03:38 -432.472617 0.0005 BFGS: 90 17:03:38 -432.472617 0.0004 BFGS: 91 17:03:38 -432.472617 0.0004 BFGS: 92 17:03:39 -432.472618 0.0003 BFGS: 93 17:03:40 -432.472619 0.0002 BFGS: 94 17:03:41 -432.472619 0.0002 BFGS: 95 17:03:42 -432.472619 0.0001 BFGS: 96 17:03:43 -432.472619 0.0001 BFGS: 97 17:03:44 -432.472619 0.0001 BFGS: 98 17:03:46 -432.472619 0.0001 BFGS: 99 17:03:47 -432.472619 0.0000 BFGS: 100 17:03:47 -432.472619 0.0000 BFGS: 101 17:03:48 -432.472619 0.0000 BFGS: 102 17:03:49 -432.472619 0.0000 BFGS: 103 17:03:50 -432.472619 0.0000 BFGS: 104 17:03:51 -432.472619 0.0000 BFGS: 105 17:03:53 -432.472619 0.0000 BFGS: 106 17:03:54 -432.472619 0.0000 BFGS: 107 17:03:54 -432.472619 0.0000 BFGS: 108 17:03:57 -432.472619 0.0000 BFGS: 109 17:03:59 -432.472619 0.0000 BFGS: 110 17:04:00 -432.472619 0.0000 BFGS: 111 17:04:01 -432.472619 0.0000 BFGS: 112 17:04:01 -432.472619 0.0000 BFGS: 113 17:04:02 -432.472619 0.0000 BFGS: 114 17:04:03 -432.472619 0.0000 BFGS: 115 17:04:05 -432.472619 0.0000 BFGS: 116 17:04:06 -432.472619 0.0000 BFGS: 117 17:04:07 -432.472619 0.0000 BFGS: 118 17:04:08 -432.472619 0.0000 BFGS: 119 17:04:09 -432.472619 0.0000 BFGS: 120 17:04:10 -432.472619 0.0000 BFGS: 121 17:04:14 -432.472619 0.0000 BFGS: 122 17:04:15 -432.472619 0.0000 BFGS: 123 17:04:15 -432.472619 0.0000 BFGS: 124 17:04:17 -432.472619 0.0000 BFGS: 125 17:04:18 -432.472619 0.0000 BFGS: 126 17:04:18 -432.472619 0.0000 BFGS: 127 17:04:19 -432.472619 0.0000 BFGS: 128 17:04:20 -432.472619 0.0000 BFGS: 129 17:04:21 -432.472619 0.0000 BFGS: 130 17:04:22 -432.472619 0.0000 BFGS: 131 17:04:23 -432.472619 0.0000 BFGS: 132 17:04:24 -432.472619 0.0000 BFGS: 133 17:04:25 -432.472619 0.0000 BFGS: 134 17:04:26 -432.472619 0.0000 BFGS: 135 17:04:26 -432.472619 0.0000 BFGS: 136 17:04:27 -432.472619 0.0000 BFGS: 137 17:04:28 -432.472619 0.0000 BFGS: 138 17:04:28 -432.472619 0.0000 BFGS: 139 17:04:29 -432.472619 0.0000 BFGS: 140 17:04:29 -432.472619 0.0000 BFGS: 141 17:04:30 -432.472619 0.0000 BFGS: 142 17:04:31 -432.472619 0.0000 BFGS: 143 17:04:32 -432.472619 0.0000 BFGS: 144 17:04:33 -432.472619 0.0000 BFGS: 145 17:04:35 -432.472619 0.0000 BFGS: 146 17:04:37 -432.472619 0.0000 BFGS: 147 17:04:37 -432.472619 0.0000 BFGS: 148 17:04:37 -432.472619 0.0000 BFGS: 149 17:04:38 -432.472619 0.0000 BFGS: 150 17:04:40 -432.472619 0.0000 BFGS: 151 17:04:41 -432.472619 0.0000 BFGS: 152 17:04:42 -432.472619 0.0000 BFGS: 153 17:04:44 -432.472619 0.0000 BFGS: 154 17:04:46 -432.472619 0.0000 BFGS: 155 17:04:46 -432.472619 0.0000 BFGS: 156 17:04:47 -432.472619 0.0000 BFGS: 157 17:04:48 -432.472619 0.0000 BFGS: 158 17:04:48 -432.472619 0.0000 BFGS: 159 17:04:49 -432.472619 0.0000 BFGS: 160 17:04:50 -432.472619 0.0000 BFGS: 161 17:04:51 -432.472619 0.0000 BFGS: 162 17:04:52 -432.472619 0.0000 BFGS: 163 17:04:53 -432.472619 0.0000 BFGS: 164 17:04:54 -432.472619 0.0000 BFGS: 165 17:04:55 -432.472619 0.0000 BFGS: 166 17:04:56 -432.472619 0.0000 BFGS: 167 17:04:57 -432.472619 0.0000 BFGS: 168 17:04:59 -432.472619 0.0000 BFGS: 169 17:05:00 -432.472619 0.0000 BFGS: 170 17:05:01 -432.472619 0.0000 BFGS: 171 17:05:02 -432.472619 0.0000 BFGS: 172 17:05:04 -432.472619 0.0000 BFGS: 173 17:05:04 -432.472619 0.0000 BFGS: 174 17:05:06 -432.472619 0.0000 BFGS: 175 17:05:07 -432.472619 0.0000 BFGS: 176 17:05:09 -432.472619 0.0000 BFGS: 177 17:05:09 -432.472619 0.0000 BFGS: 178 17:05:10 -432.472619 0.0000 BFGS: 179 17:05:12 -432.472619 0.0000 BFGS: 180 17:05:13 -432.472619 0.0000 BFGS: 181 17:05:14 -432.472619 0.0000 BFGS: 182 17:05:15 -432.472619 0.0000 BFGS: 183 17:05:15 -432.472619 0.0000 BFGS: 184 17:05:17 -432.472619 0.0000 BFGS: 185 17:05:18 -432.472619 0.0000 BFGS: 186 17:05:19 -432.472619 0.0000 BFGS: 187 17:05:20 -432.472619 0.0000 BFGS: 188 17:05:20 -432.472619 0.0000 BFGS: 189 17:05:22 -432.472619 0.0000 BFGS: 190 17:05:23 -432.472619 0.0000 BFGS: 191 17:05:24 -432.472619 0.0000 BFGS: 192 17:05:25 -432.472619 0.0000 BFGS: 193 17:05:26 -432.472619 0.0000 BFGS: 194 17:05:27 -432.472619 0.0000 BFGS: 195 17:05:30 -432.472619 0.0000 BFGS: 196 17:05:30 -432.472619 0.0000 BFGS: 197 17:05:32 -432.472619 0.0000 BFGS: 198 17:05:33 -432.472619 0.0000 BFGS: 199 17:05:34 -432.472619 0.0000 BFGS: 200 17:05:35 -432.472619 0.0000 BFGS: 201 17:05:36 -432.472619 0.0000 BFGS: 202 17:05:37 -432.472619 0.0000 BFGS: 203 17:05:38 -432.472619 0.0000 BFGS: 204 17:05:40 -432.472619 0.0000 BFGS: 205 17:05:41 -432.472619 0.0000 BFGS: 206 17:05:42 -432.472619 0.0000 BFGS: 207 17:05:43 -432.472619 0.0000 BFGS: 208 17:05:44 -432.472619 0.0000 BFGS: 209 17:05:44 -432.472619 0.0000 BFGS: 210 17:05:45 -432.472619 0.0000 BFGS: 211 17:05:47 -432.472619 0.0000 BFGS: 212 17:05:47 -432.472619 0.0000 BFGS: 213 17:05:48 -432.472619 0.0000 BFGS: 214 17:05:49 -432.472619 0.0000 BFGS: 215 17:05:50 -432.472619 0.0000 BFGS: 216 17:05:51 -432.472619 0.0000 BFGS: 217 17:05:52 -432.472619 0.0000 BFGS: 218 17:05:54 -432.472619 0.0000 BFGS: 219 17:05:56 -432.472619 0.0000 BFGS: 220 17:05:58 -432.472619 0.0000 BFGS: 221 17:05:59 -432.472619 0.0000 BFGS: 222 17:06:00 -432.472619 0.0000 BFGS: 223 17:06:01 -432.472619 0.0000 BFGS: 224 17:06:03 -432.472619 0.0000 BFGS: 225 17:06:04 -432.472619 0.0000 BFGS: 226 17:06:05 -432.472619 0.0000 BFGS: 227 17:06:06 -432.472619 0.0000 BFGS: 228 17:06:06 -432.472619 0.0000 BFGS: 229 17:06:08 -432.472619 0.0000 BFGS: 230 17:06:09 -432.472619 0.0000 BFGS: 231 17:06:09 -432.472619 0.0000 BFGS: 232 17:06:10 -432.472619 0.0000 BFGS: 233 17:06:10 -432.472619 0.0000 BFGS: 234 17:06:11 -432.472619 0.0000 BFGS: 235 17:06:12 -432.472619 0.0000 BFGS: 236 17:06:13 -432.472619 0.0000 BFGS: 237 17:06:14 -432.472619 0.0000 BFGS: 238 17:06:17 -432.472619 0.0000 BFGS: 239 17:06:18 -432.472619 0.0000 BFGS: 240 17:06:19 -432.472619 0.0000 BFGS: 241 17:06:20 -432.472619 0.0000 BFGS: 242 17:06:21 -432.472619 0.0000 BFGS: 243 17:06:22 -432.472619 0.0000 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