element(s): ['Al', 'Mg', 'Zn'] AFLOW prototype label: A4B19C15_oC152_63_h_c3f2g2h_aefg2h Parameter names: ['a', 'b/a', 'c/a', 'y2', 'x3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1177', '0.72452312', '1.3544841', '0.0019615817', '0.37020387', '0.82092748', '0.87664209', '0.71546706', '0.47716447', '0.52225562', '0.88073164', '0.73676187', '0.31741194', '0.68588995', '0.33306978', '0.12625915', '0.54905674', '0.90845363', '0.28843148', '0.68896388', '0.39494873', '0.82075129', '0.68143501', '0.36162668', '0.97698932', '0.20036063', '0.62059382', '0.88092483', '0.84400176', '0.33062336', '0.88884104', '0.40520882', '0.58096651', '0.88696168'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.18896388 0.89494873 0.82075129] [0. 0.00196158 0.25 ] [0. 0.82092748 0.87664209] [0. 0.71546706 0.47716447] [0. 0.52225562 0.88073164] [0.18588995 0.83306978 0.25 ] [0.62625915 0.04905674 0.25 ] [0.18143501 0.86162668 0.97698932] [0.70036063 0.12059382 0.88092483] [0. 0. 0. ] [0.37020387 0. 0. ] [0. 0.73676187 0.31741194] [0.40845363 0.78843148 0.25 ] [0.34400176 0.83062336 0.88884104] [0.90520882 0.08096651 0.88696168]] spacegroup = 63 cell = [[14.1177, 0, 0], [0, 10.2286, 0], [0, 0, 19.1222]] ========================================= Step Time Energy fmax BFGS: 0 13:53:23 -258.984353 1.2559 BFGS: 1 13:53:23 -259.581518 0.6452 BFGS: 2 13:53:23 -260.091426 0.3685 BFGS: 3 13:53:24 -260.289888 0.3207 BFGS: 4 13:53:24 -260.439316 0.3252 BFGS: 5 13:53:24 -260.585855 0.3112 BFGS: 6 13:53:24 -260.717394 0.2491 BFGS: 7 13:53:24 -260.791852 0.2522 BFGS: 8 13:53:24 -260.829887 0.2157 BFGS: 9 13:53:24 -260.870093 0.1658 BFGS: 10 13:53:24 -260.911327 0.1653 BFGS: 11 13:53:24 -260.939513 0.1582 BFGS: 12 13:53:24 -260.955680 0.1504 BFGS: 13 13:53:25 -260.968112 0.1440 BFGS: 14 13:53:26 -260.979602 0.1434 BFGS: 15 13:53:26 -260.991200 0.1426 BFGS: 16 13:53:26 -261.002335 0.1367 BFGS: 17 13:53:27 -261.011405 0.1362 BFGS: 18 13:53:27 -261.019342 0.1370 BFGS: 19 13:53:28 -261.028302 0.1372 BFGS: 20 13:53:28 -261.039677 0.1355 BFGS: 21 13:53:29 -261.055195 0.1306 BFGS: 22 13:53:29 -261.070982 0.1443 BFGS: 23 13:53:29 -261.086807 0.1779 BFGS: 24 13:53:30 -261.101651 0.1841 BFGS: 25 13:53:31 -261.115066 0.1678 BFGS: 26 13:53:32 -261.127063 0.1329 BFGS: 27 13:53:33 -261.137714 0.0952 BFGS: 28 13:53:33 -261.146857 0.0859 BFGS: 29 13:53:34 -261.154336 0.0839 BFGS: 30 13:53:34 -261.162495 0.0835 BFGS: 31 13:53:34 -261.168631 0.0836 BFGS: 32 13:53:35 -261.174020 0.0829 BFGS: 33 13:53:35 -261.178272 0.0810 BFGS: 34 13:53:36 -261.182015 0.0783 BFGS: 35 13:53:37 -261.186449 0.0746 BFGS: 36 13:53:37 -261.191896 0.0702 BFGS: 37 13:53:38 -261.197000 0.0662 BFGS: 38 13:53:38 -261.201263 0.0634 BFGS: 39 13:53:39 -261.205829 0.0604 BFGS: 40 13:53:40 -261.212190 0.0660 BFGS: 41 13:53:40 -261.219256 0.0750 BFGS: 42 13:53:40 -261.225993 0.0727 BFGS: 43 13:53:41 -261.232451 0.0642 BFGS: 44 13:53:41 -261.238469 0.0648 BFGS: 45 13:53:42 -261.243984 0.0623 BFGS: 46 13:53:42 -261.249069 0.0556 BFGS: 47 13:53:43 -261.253843 0.0488 BFGS: 48 13:53:43 -261.258371 0.0465 BFGS: 49 13:53:44 -261.262596 0.0425 BFGS: 50 13:53:44 -261.265799 0.0429 BFGS: 51 13:53:45 -261.267243 0.0349 BFGS: 52 13:53:46 -261.268419 0.0251 BFGS: 53 13:53:46 -261.268896 0.0174 BFGS: 54 13:53:46 -261.269371 0.0130 BFGS: 55 13:53:47 -261.269674 0.0106 BFGS: 56 13:53:47 -261.269820 0.0077 BFGS: 57 13:53:48 -261.269890 0.0067 BFGS: 58 13:53:48 -261.269953 0.0052 BFGS: 59 13:53:49 -261.270002 0.0045 BFGS: 60 13:53:49 -261.270026 0.0044 BFGS: 61 13:53:49 -261.270036 0.0044 BFGS: 62 13:53:50 -261.270045 0.0043 BFGS: 63 13:53:51 -261.270053 0.0042 BFGS: 64 13:53:51 -261.270059 0.0040 BFGS: 65 13:53:52 -261.270063 0.0040 BFGS: 66 13:53:52 -261.270067 0.0039 BFGS: 67 13:53:53 -261.270071 0.0039 BFGS: 68 13:53:54 -261.270075 0.0039 BFGS: 69 13:53:54 -261.270078 0.0039 BFGS: 70 13:53:54 -261.270081 0.0038 BFGS: 71 13:53:55 -261.270084 0.0036 BFGS: 72 13:53:55 -261.270088 0.0034 BFGS: 73 13:53:55 -261.270093 0.0032 BFGS: 74 13:53:56 -261.270100 0.0031 BFGS: 75 13:53:56 -261.270111 0.0034 BFGS: 76 13:53:56 -261.270128 0.0031 BFGS: 77 13:53:57 -261.270144 0.0029 BFGS: 78 13:53:58 -261.270155 0.0031 BFGS: 79 13:53:59 -261.270163 0.0028 BFGS: 80 13:54:00 -261.270173 0.0028 BFGS: 81 13:54:01 -261.270185 0.0024 BFGS: 82 13:54:01 -261.270194 0.0016 BFGS: 83 13:54:02 -261.270198 0.0011 BFGS: 84 13:54:03 -261.270200 0.0009 BFGS: 85 13:54:04 -261.270201 0.0006 BFGS: 86 13:54:05 -261.270202 0.0005 BFGS: 87 13:54:05 -261.270203 0.0004 BFGS: 88 13:54:06 -261.270203 0.0004 BFGS: 89 13:54:07 -261.270203 0.0005 BFGS: 90 13:54:08 -261.270203 0.0005 BFGS: 91 13:54:08 -261.270203 0.0005 BFGS: 92 13:54:08 -261.270203 0.0004 BFGS: 93 13:54:08 -261.270203 0.0004 BFGS: 94 13:54:09 -261.270203 0.0004 BFGS: 95 13:54:09 -261.270203 0.0004 BFGS: 96 13:54:09 -261.270203 0.0004 BFGS: 97 13:54:09 -261.270203 0.0004 BFGS: 98 13:54:10 -261.270203 0.0004 BFGS: 99 13:54:10 -261.270203 0.0004 BFGS: 100 13:54:10 -261.270203 0.0004 BFGS: 101 13:54:10 -261.270204 0.0004 BFGS: 102 13:54:10 -261.270204 0.0004 BFGS: 103 13:54:11 -261.270204 0.0003 BFGS: 104 13:54:11 -261.270204 0.0003 BFGS: 105 13:54:12 -261.270204 0.0003 BFGS: 106 13:54:12 -261.270204 0.0002 BFGS: 107 13:54:13 -261.270205 0.0002 BFGS: 108 13:54:14 -261.270205 0.0002 BFGS: 109 13:54:15 -261.270205 0.0002 BFGS: 110 13:54:16 -261.270205 0.0001 BFGS: 111 13:54:17 -261.270205 0.0001 BFGS: 112 13:54:18 -261.270205 0.0000 BFGS: 113 13:54:19 -261.270205 0.0000 BFGS: 114 13:54:20 -261.270205 0.0000 BFGS: 115 13:54:22 -261.270205 0.0000 BFGS: 116 13:54:23 -261.270205 0.0000 BFGS: 117 13:54:24 -261.270205 0.0000 BFGS: 118 13:54:25 -261.270205 0.0000 BFGS: 119 13:54:26 -261.270205 0.0000 BFGS: 120 13:54:28 -261.270205 0.0000 BFGS: 121 13:54:30 -261.270205 0.0000 BFGS: 122 13:54:31 -261.270205 0.0000 BFGS: 123 13:54:33 -261.270205 0.0000 BFGS: 124 13:54:34 -261.270205 0.0000 BFGS: 125 13:54:35 -261.270205 0.0000 BFGS: 126 13:54:37 -261.270205 0.0000 BFGS: 127 13:54:38 -261.270205 0.0000 BFGS: 128 13:54:39 -261.270205 0.0000 BFGS: 129 13:54:40 -261.270205 0.0000 BFGS: 130 13:54:41 -261.270205 0.0000 BFGS: 131 13:54:43 -261.270205 0.0000 BFGS: 132 13:54:44 -261.270205 0.0000 BFGS: 133 13:54:45 -261.270205 0.0000 BFGS: 134 13:54:47 -261.270205 0.0000 BFGS: 135 13:54:47 -261.270205 0.0000 BFGS: 136 13:54:48 -261.270205 0.0000 BFGS: 137 13:54:48 -261.270205 0.0000 BFGS: 138 13:54:48 -261.270205 0.0000 BFGS: 139 13:54:49 -261.270205 0.0000 BFGS: 140 13:54:49 -261.270205 0.0000 BFGS: 141 13:54:49 -261.270205 0.0000 BFGS: 142 13:54:50 -261.270205 0.0000 BFGS: 143 13:54:50 -261.270205 0.0000 BFGS: 144 13:54:51 -261.270205 0.0000 BFGS: 145 13:54:52 -261.270205 0.0000 BFGS: 146 13:54:53 -261.270205 0.0000 BFGS: 147 13:54:54 -261.270205 0.0000 BFGS: 148 13:54:55 -261.270205 0.0000 BFGS: 149 13:54:56 -261.270205 0.0000 BFGS: 150 13:54:57 -261.270205 0.0000 BFGS: 151 13:54:57 -261.270205 0.0000 BFGS: 152 13:54:58 -261.270205 0.0000 BFGS: 153 13:54:59 -261.270205 0.0000 BFGS: 154 13:55:00 -261.270205 0.0000 BFGS: 155 13:55:01 -261.270205 0.0000 BFGS: 156 13:55:02 -261.270205 0.0000 BFGS: 157 13:55:03 -261.270205 0.0000 BFGS: 158 13:55:04 -261.270205 0.0000 BFGS: 159 13:55:05 -261.270205 0.0000 BFGS: 160 13:55:07 -261.270205 0.0000 BFGS: 161 13:55:08 -261.270205 0.0000 BFGS: 162 13:55:09 -261.270205 0.0000 BFGS: 163 13:55:11 -261.270205 0.0000 BFGS: 164 13:55:13 -261.270205 0.0000 BFGS: 165 13:55:14 -261.270205 0.0000 BFGS: 166 13:55:15 -261.270205 0.0000 BFGS: 167 13:55:17 -261.270205 0.0000 BFGS: 168 13:55:18 -261.270205 0.0000 BFGS: 169 13:55:19 -261.270205 0.0000 BFGS: 170 13:55:20 -261.270205 0.0000 BFGS: 171 13:55:21 -261.270205 0.0000 BFGS: 172 13:55:22 -261.270205 0.0000 BFGS: 173 13:55:23 -261.270205 0.0000 BFGS: 174 13:55:25 -261.270205 0.0000 BFGS: 175 13:55:26 -261.270205 0.0000 BFGS: 176 13:55:27 -261.270205 0.0000 BFGS: 177 13:55:28 -261.270205 0.0000 BFGS: 178 13:55:30 -261.270205 0.0000 BFGS: 179 13:55:31 -261.270205 0.0000 Minimization converged after 179 steps. Maximum force component: 8.552396913927285e-09 eV/Angstrom Maximum stress component: 2.8518394918196005e-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', '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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.89020782e-01 8.91048200e-01 8.19448536e-01] [8.10979218e-01 1.08951800e-01 3.19448536e-01] [8.10979218e-01 8.91048200e-01 6.80551464e-01] [1.89020782e-01 1.08951800e-01 1.80551464e-01] [6.89020782e-01 3.91048200e-01 8.19448536e-01] [3.10979218e-01 6.08951800e-01 3.19448536e-01] [3.10979218e-01 3.91048200e-01 6.80551464e-01] [6.89020782e-01 6.08951800e-01 1.80551464e-01] [8.10979218e-01 1.08951800e-01 1.80551464e-01] [1.89020782e-01 8.91048200e-01 6.80551464e-01] [1.89020782e-01 1.08951800e-01 3.19448536e-01] [8.10979218e-01 8.91048200e-01 8.19448536e-01] [3.10979218e-01 6.08951800e-01 1.80551464e-01] [6.89020782e-01 3.91048200e-01 6.80551464e-01] [6.89020782e-01 6.08951800e-01 3.19448536e-01] [3.10979218e-01 3.91048200e-01 8.19448536e-01] [1.00000000e+00 1.18498487e-02 2.50000000e-01] [1.00000000e+00 9.88150151e-01 7.50000000e-01] [5.00000000e-01 5.11849849e-01 2.50000000e-01] [5.00000000e-01 4.88150151e-01 7.50000000e-01] [1.00000000e+00 8.13899663e-01 8.76913658e-01] [1.00000000e+00 1.86100337e-01 3.76913658e-01] [1.00000000e+00 8.13899663e-01 6.23086342e-01] [1.00000000e+00 1.86100337e-01 1.23086342e-01] [5.00000000e-01 3.13899663e-01 8.76913658e-01] [5.00000000e-01 6.86100337e-01 3.76913658e-01] [5.00000000e-01 3.13899663e-01 6.23086342e-01] [5.00000000e-01 6.86100337e-01 1.23086342e-01] [1.00000000e+00 7.23539678e-01 4.75152975e-01] [1.00000000e+00 2.76460322e-01 9.75152975e-01] [1.00000000e+00 7.23539678e-01 2.48470247e-02] [1.00000000e+00 2.76460322e-01 5.24847025e-01] [5.00000000e-01 2.23539678e-01 4.75152975e-01] [5.00000000e-01 7.76460322e-01 9.75152975e-01] [5.00000000e-01 2.23539678e-01 2.48470247e-02] [5.00000000e-01 7.76460322e-01 5.24847025e-01] [1.00000000e+00 5.14266411e-01 8.88282687e-01] [1.00000000e+00 4.85733589e-01 3.88282687e-01] [1.00000000e+00 5.14266411e-01 6.11717313e-01] [1.00000000e+00 4.85733589e-01 1.11717313e-01] [5.00000000e-01 1.42664113e-02 8.88282687e-01] [5.00000000e-01 9.85733589e-01 3.88282687e-01] [5.00000000e-01 1.42664113e-02 6.11717313e-01] [5.00000000e-01 9.85733589e-01 1.11717313e-01] [1.81828009e-01 8.34127382e-01 2.50000000e-01] [8.18171991e-01 1.65872618e-01 7.50000000e-01] [8.18171991e-01 8.34127382e-01 2.50000000e-01] [1.81828009e-01 1.65872618e-01 7.50000000e-01] [6.81828009e-01 3.34127382e-01 2.50000000e-01] [3.18171991e-01 6.65872618e-01 7.50000000e-01] [3.18171991e-01 3.34127382e-01 2.50000000e-01] [6.81828009e-01 6.65872618e-01 7.50000000e-01] [6.18620148e-01 5.03860520e-02 2.50000000e-01] [3.81379852e-01 9.49613948e-01 7.50000000e-01] [3.81379852e-01 5.03860520e-02 2.50000000e-01] [6.18620148e-01 9.49613948e-01 7.50000000e-01] [1.18620148e-01 5.50386052e-01 2.50000000e-01] [8.81379852e-01 4.49613948e-01 7.50000000e-01] [8.81379852e-01 5.50386052e-01 2.50000000e-01] [1.18620148e-01 4.49613948e-01 7.50000000e-01] [1.82372262e-01 8.63624594e-01 9.74066971e-01] [8.17627738e-01 1.36375406e-01 4.74066971e-01] [8.17627738e-01 8.63624594e-01 5.25933029e-01] [1.82372262e-01 1.36375406e-01 2.59330290e-02] [6.82372262e-01 3.63624594e-01 9.74066971e-01] [3.17627738e-01 6.36375406e-01 4.74066971e-01] [3.17627738e-01 3.63624594e-01 5.25933029e-01] [6.82372262e-01 6.36375406e-01 2.59330290e-02] [8.17627738e-01 1.36375406e-01 2.59330290e-02] [1.82372262e-01 8.63624594e-01 5.25933029e-01] [1.82372262e-01 1.36375406e-01 4.74066971e-01] [8.17627738e-01 8.63624594e-01 9.74066971e-01] [3.17627738e-01 6.36375406e-01 2.59330290e-02] [6.82372262e-01 3.63624594e-01 5.25933029e-01] [6.82372262e-01 6.36375406e-01 4.74066971e-01] [3.17627738e-01 3.63624594e-01 9.74066971e-01] [7.01034160e-01 1.12158869e-01 8.81083980e-01] [2.98965840e-01 8.87841131e-01 3.81083980e-01] [2.98965840e-01 1.12158869e-01 6.18916020e-01] [7.01034160e-01 8.87841131e-01 1.18916020e-01] [2.01034160e-01 6.12158869e-01 8.81083980e-01] [7.98965840e-01 3.87841131e-01 3.81083980e-01] [7.98965840e-01 6.12158869e-01 6.18916020e-01] [2.01034160e-01 3.87841131e-01 1.18916020e-01] [2.98965840e-01 8.87841131e-01 1.18916020e-01] [7.01034160e-01 1.12158869e-01 6.18916020e-01] [7.01034160e-01 8.87841131e-01 3.81083980e-01] [2.98965840e-01 1.12158869e-01 8.81083980e-01] [7.98965840e-01 3.87841131e-01 1.18916020e-01] [2.01034160e-01 6.12158869e-01 6.18916020e-01] [2.01034160e-01 3.87841131e-01 3.81083980e-01] [7.98965840e-01 6.12158869e-01 8.81083980e-01] [1.00000000e+00 6.41012336e-69 9.28950037e-17] [1.00000000e+00 6.41012336e-69 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.28950037e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.70446900e-01 3.89364135e-37 9.28950037e-17] [6.29553100e-01 5.51092890e-37 5.00000000e-01] [8.70446900e-01 5.00000000e-01 9.28950037e-17] [1.29553100e-01 5.00000000e-01 5.00000000e-01] [6.29553100e-01 0.00000000e+00 9.28950037e-17] [3.70446900e-01 3.35139081e-38 5.00000000e-01] [1.29553100e-01 5.00000000e-01 9.28950037e-17] [8.70446900e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 7.40768223e-01 3.19557907e-01] [1.00000000e+00 2.59231777e-01 8.19557907e-01] [1.00000000e+00 7.40768223e-01 1.80442093e-01] [1.00000000e+00 2.59231777e-01 6.80442093e-01] [5.00000000e-01 2.40768223e-01 3.19557907e-01] [5.00000000e-01 7.59231777e-01 8.19557907e-01] [5.00000000e-01 2.40768223e-01 1.80442093e-01] [5.00000000e-01 7.59231777e-01 6.80442093e-01] [4.07831906e-01 7.95604615e-01 2.50000000e-01] [5.92168094e-01 2.04395385e-01 7.50000000e-01] [5.92168094e-01 7.95604615e-01 2.50000000e-01] [4.07831906e-01 2.04395385e-01 7.50000000e-01] [9.07831906e-01 2.95604615e-01 2.50000000e-01] [9.21680941e-02 7.04395385e-01 7.50000000e-01] [9.21680941e-02 2.95604615e-01 2.50000000e-01] [9.07831906e-01 7.04395385e-01 7.50000000e-01] [3.45414452e-01 8.25062156e-01 8.93295989e-01] [6.54585548e-01 1.74937844e-01 3.93295989e-01] [6.54585548e-01 8.25062156e-01 6.06704011e-01] [3.45414452e-01 1.74937844e-01 1.06704011e-01] [8.45414452e-01 3.25062156e-01 8.93295989e-01] [1.54585548e-01 6.74937844e-01 3.93295989e-01] [1.54585548e-01 3.25062156e-01 6.06704011e-01] [8.45414452e-01 6.74937844e-01 1.06704011e-01] [6.54585548e-01 1.74937844e-01 1.06704011e-01] [3.45414452e-01 8.25062156e-01 6.06704011e-01] [3.45414452e-01 1.74937844e-01 3.93295989e-01] [6.54585548e-01 8.25062156e-01 8.93295989e-01] [1.54585548e-01 6.74937844e-01 1.06704011e-01] [8.45414452e-01 3.25062156e-01 6.06704011e-01] [8.45414452e-01 6.74937844e-01 3.93295989e-01] [1.54585548e-01 3.25062156e-01 8.93295989e-01] [9.04036538e-01 7.53725344e-02 8.89458047e-01] [9.59634624e-02 9.24627466e-01 3.89458047e-01] [9.59634624e-02 7.53725344e-02 6.10541953e-01] [9.04036538e-01 9.24627466e-01 1.10541953e-01] [4.04036538e-01 5.75372534e-01 8.89458047e-01] [5.95963462e-01 4.24627466e-01 3.89458047e-01] [5.95963462e-01 5.75372534e-01 6.10541953e-01] [4.04036538e-01 4.24627466e-01 1.10541953e-01] [9.59634624e-02 9.24627466e-01 1.10541953e-01] [9.04036538e-01 7.53725344e-02 6.10541953e-01] [9.04036538e-01 9.24627466e-01 3.89458047e-01] [9.59634624e-02 7.53725344e-02 8.89458047e-01] [5.95963462e-01 4.24627466e-01 1.10541953e-01] [4.04036538e-01 5.75372534e-01 6.10541953e-01] [4.04036538e-01 4.24627466e-01 3.89458047e-01] [5.95963462e-01 5.75372534e-01 8.89458047e-01]] cellpar = Cell([[14.226232630563214, -5.985135485285578e-37, 0.0], [-3.2427427335267657e-37, 10.126342966457184, 0.0], [0.0, 0.0, 18.951133698448285]]) forces = [[-2.52241795e-09 2.34466254e-09 2.97985478e-10] [ 2.52241795e-09 -2.34466254e-09 2.97985478e-10] [ 2.52241795e-09 2.34466254e-09 -2.97985478e-10] [-2.52241795e-09 -2.34466254e-09 -2.97985478e-10] [-2.52241795e-09 2.34466254e-09 2.97985478e-10] [ 2.52241795e-09 -2.34466254e-09 2.97985478e-10] [ 2.52241795e-09 2.34466254e-09 -2.97985478e-10] [-2.52241795e-09 -2.34466254e-09 -2.97985478e-10] [ 2.52241795e-09 -2.34466254e-09 -2.97985478e-10] [-2.52241795e-09 2.34466254e-09 -2.97985478e-10] [-2.52241795e-09 -2.34466254e-09 2.97985478e-10] [ 2.52241795e-09 2.34466254e-09 2.97985478e-10] [ 2.52241795e-09 -2.34466254e-09 -2.97985478e-10] [-2.52241795e-09 2.34466254e-09 -2.97985478e-10] [-2.52241795e-09 -2.34466254e-09 2.97985478e-10] [ 2.52241795e-09 2.34466254e-09 2.97985478e-10] [-1.03351758e-46 3.22743872e-09 0.00000000e+00] [ 1.03351758e-46 -3.22743872e-09 -2.33590758e-31] [-1.03351758e-46 3.22743872e-09 0.00000000e+00] [ 1.03351758e-46 -3.22743872e-09 1.16795379e-31] [ 2.42735778e-46 -7.58008249e-09 1.27936800e-09] [-2.42735778e-46 7.58008249e-09 1.27936800e-09] [ 2.42735778e-46 -7.58008249e-09 -1.27936800e-09] [-2.42735778e-46 7.58008249e-09 -1.27936800e-09] [ 2.42735778e-46 -7.58008249e-09 1.27936800e-09] [-2.42735778e-46 7.58008249e-09 1.27936800e-09] [ 2.42735778e-46 -7.58008249e-09 -1.27936800e-09] [-2.42735778e-46 7.58008249e-09 -1.27936800e-09] [-1.62512667e-46 5.07489843e-09 -8.55239691e-09] [-2.19189819e-32 -5.07489843e-09 -8.55239691e-09] [-1.62512667e-46 5.07489843e-09 8.55239691e-09] [ 1.62512667e-46 -5.07489843e-09 8.55239691e-09] [-1.62512667e-46 5.07489843e-09 -8.55239691e-09] [ 1.62512667e-46 -5.07489843e-09 -8.55239691e-09] [-1.62512667e-46 5.07489843e-09 8.55239691e-09] [ 1.62512667e-46 -5.07489843e-09 8.55239691e-09] [ 9.25636020e-47 -2.89054932e-09 -5.28720909e-09] [-9.25636020e-47 2.89054932e-09 -5.28720909e-09] [ 9.25636020e-47 -2.89054932e-09 5.28720909e-09] [-9.25636020e-47 2.89054932e-09 5.28720909e-09] [ 9.25636020e-47 -2.89054932e-09 -5.28720909e-09] [-9.25636020e-47 2.89054932e-09 -5.28720909e-09] [ 9.25636020e-47 -2.89054932e-09 5.28720909e-09] [-9.25636020e-47 2.89054932e-09 5.28720909e-09] [-5.20407834e-09 -2.03772498e-09 0.00000000e+00] [ 5.20407834e-09 2.03772498e-09 2.33590758e-31] [ 5.20407834e-09 -2.03772498e-09 0.00000000e+00] [-5.20407834e-09 2.03772498e-09 -1.16795379e-31] [-5.20407834e-09 -2.03772498e-09 0.00000000e+00] [ 5.20407834e-09 2.03772498e-09 -4.08783826e-31] [ 5.20407834e-09 -2.03772498e-09 0.00000000e+00] [-5.20407834e-09 2.03772498e-09 -4.08783826e-31] [ 7.66575323e-09 -3.95834390e-10 -9.34363030e-31] [-7.66575323e-09 3.95834390e-10 -6.71573428e-31] [-7.66575323e-09 -3.95834390e-10 4.67181515e-31] [ 7.66575323e-09 3.95834390e-10 -2.33590758e-31] [ 7.66575323e-09 -3.95834390e-10 -4.67181515e-31] [-7.66575323e-09 3.95834390e-10 -1.10955610e-30] [-7.66575323e-09 -3.95834390e-10 9.34363030e-31] [ 7.66575323e-09 3.95834390e-10 -7.00772273e-31] [ 2.20498278e-10 7.05505198e-10 -3.37901283e-10] [-2.20498278e-10 -7.05505198e-10 -3.37901283e-10] [-2.20498278e-10 7.05505198e-10 3.37901283e-10] [ 2.20498278e-10 -7.05505198e-10 3.37901283e-10] [ 2.20498278e-10 7.05505198e-10 -3.37901283e-10] [-2.20498278e-10 -7.05505198e-10 -3.37901283e-10] [-2.20498278e-10 7.05505198e-10 3.37901283e-10] [ 2.20498278e-10 -7.05505198e-10 3.37901283e-10] [-2.20498278e-10 -7.05505198e-10 3.37901283e-10] [ 2.20498278e-10 7.05505198e-10 3.37901283e-10] [ 2.20498278e-10 -7.05505198e-10 -3.37901283e-10] [-2.20498278e-10 7.05505198e-10 -3.37901283e-10] [-2.20498278e-10 -7.05505198e-10 3.37901283e-10] [ 2.20498278e-10 7.05505198e-10 3.37901283e-10] [ 2.20498278e-10 -7.05505198e-10 -3.37901283e-10] [-2.20498278e-10 7.05505198e-10 -3.37901283e-10] [ 3.84705149e-10 2.45645230e-09 -1.91865553e-09] [-3.84705149e-10 -2.45645230e-09 -1.91865553e-09] [-3.84705149e-10 2.45645230e-09 1.91865553e-09] [ 3.84705149e-10 -2.45645230e-09 1.91865553e-09] [ 3.84705149e-10 2.45645230e-09 -1.91865553e-09] [-3.84705149e-10 -2.45645230e-09 -1.91865553e-09] [-3.84705149e-10 2.45645230e-09 1.91865553e-09] [ 3.84705149e-10 -2.45645230e-09 1.91865553e-09] [-3.84705149e-10 -2.45645230e-09 1.91865553e-09] [ 3.84705149e-10 2.45645230e-09 1.91865553e-09] [ 3.84705149e-10 -2.45645230e-09 -1.91865553e-09] [-3.84705149e-10 2.45645230e-09 -1.91865553e-09] [-3.84705149e-10 -2.45645230e-09 1.91865553e-09] [ 3.84705149e-10 2.45645230e-09 1.91865553e-09] [ 3.84705149e-10 -2.45645230e-09 -1.91865553e-09] [-3.84705149e-10 2.45645230e-09 -1.91865553e-09] [ 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.41448406e-09 -5.95089296e-47 -4.67181515e-31] [-1.41448406e-09 5.95089296e-47 0.00000000e+00] [ 1.41448406e-09 -5.95089296e-47 7.00772273e-31] [-1.41448406e-09 5.95089296e-47 0.00000000e+00] [-1.41448406e-09 5.95089296e-47 4.67181515e-31] [ 1.41448406e-09 -5.95089296e-47 0.00000000e+00] [-1.41448406e-09 5.95089296e-47 -7.00772273e-31] [ 1.41448406e-09 -5.95089296e-47 0.00000000e+00] [ 1.61429304e-46 -5.04106748e-09 1.13408203e-09] [-1.61429304e-46 5.04106748e-09 1.13408203e-09] [ 1.61429304e-46 -5.04106748e-09 -1.13408203e-09] [-1.61429304e-46 5.04106748e-09 -1.13408203e-09] [ 1.61429304e-46 -5.04106748e-09 1.13408203e-09] [-1.61429304e-46 5.04106748e-09 1.13408203e-09] [ 1.61429304e-46 -5.04106748e-09 -1.13408203e-09] [-1.61429304e-46 5.04106748e-09 -1.13408203e-09] [-9.72265817e-10 -2.72344406e-10 0.00000000e+00] [ 9.72265817e-10 2.72344406e-10 4.67181515e-31] [ 9.72265817e-10 -2.72344406e-10 -4.67181515e-31] [-9.72265817e-10 2.72344406e-10 -1.16795379e-31] [-9.72265817e-10 -2.72344406e-10 0.00000000e+00] [ 9.72265817e-10 2.72344406e-10 5.83976894e-31] [ 9.72265817e-10 -2.72344406e-10 -4.67181515e-31] [-9.72265817e-10 2.72344406e-10 2.33590758e-31] [-3.60783774e-10 1.17692199e-09 3.98467983e-09] [ 3.60783774e-10 -1.17692199e-09 3.98467983e-09] [ 3.60783774e-10 1.17692199e-09 -3.98467983e-09] [-3.60783774e-10 -1.17692199e-09 -3.98467983e-09] [-3.60783774e-10 1.17692199e-09 3.98467983e-09] [ 3.60783774e-10 -1.17692199e-09 3.98467983e-09] [ 3.60783774e-10 1.17692199e-09 -3.98467983e-09] [-3.60783774e-10 -1.17692199e-09 -3.98467983e-09] [ 3.60783774e-10 -1.17692199e-09 -3.98467983e-09] [-3.60783774e-10 1.17692199e-09 -3.98467983e-09] [-3.60783774e-10 -1.17692199e-09 3.98467983e-09] [ 3.60783774e-10 1.17692199e-09 3.98467983e-09] [ 3.60783774e-10 -1.17692199e-09 -3.98467983e-09] [-3.60783774e-10 1.17692199e-09 -3.98467983e-09] [-3.60783774e-10 -1.17692199e-09 3.98467983e-09] [ 3.60783774e-10 1.17692199e-09 3.98467983e-09] [ 1.62284887e-09 -1.82502549e-09 -2.44278723e-09] [-1.62284887e-09 1.82502549e-09 -2.44278723e-09] [-1.62284887e-09 -1.82502549e-09 2.44278723e-09] [ 1.62284887e-09 1.82502549e-09 2.44278723e-09] [ 1.62284887e-09 -1.82502549e-09 -2.44278723e-09] [-1.62284887e-09 1.82502549e-09 -2.44278723e-09] [-1.62284887e-09 -1.82502549e-09 2.44278723e-09] [ 1.62284887e-09 1.82502549e-09 2.44278723e-09] [-1.62284887e-09 1.82502549e-09 2.44278723e-09] [ 1.62284887e-09 -1.82502549e-09 2.44278723e-09] [ 1.62284887e-09 1.82502549e-09 -2.44278723e-09] [-1.62284887e-09 -1.82502549e-09 -2.44278723e-09] [-1.62284887e-09 1.82502549e-09 2.44278723e-09] [ 1.62284887e-09 -1.82502549e-09 2.44278723e-09] [ 1.62284887e-09 1.82502549e-09 -2.44278723e-09] [-1.62284887e-09 -1.82502549e-09 -2.44278723e-09]] stress = [ 3.89348806e-12 -2.85183949e-11 1.08846900e-11 0.00000000e+00 0.00000000e+00 5.34758798e-36] energy per atom = -1.7188829262890664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0