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 15:35:39 -258.984353 1.255860 BFGS: 1 15:35:40 -259.581518 0.645236 BFGS: 2 15:35:40 -260.091426 0.368457 BFGS: 3 15:35:41 -260.289888 0.320670 BFGS: 4 15:35:41 -260.439316 0.325238 BFGS: 5 15:35:42 -260.585855 0.311184 BFGS: 6 15:35:42 -260.717394 0.249099 BFGS: 7 15:35:42 -260.791852 0.252203 BFGS: 8 15:35:42 -260.829887 0.215667 BFGS: 9 15:35:42 -260.870093 0.165775 BFGS: 10 15:35:43 -260.911327 0.165335 BFGS: 11 15:35:43 -260.939513 0.158218 BFGS: 12 15:35:44 -260.955680 0.150448 BFGS: 13 15:35:44 -260.968112 0.144019 BFGS: 14 15:35:45 -260.979602 0.143366 BFGS: 15 15:35:45 -260.991200 0.142594 BFGS: 16 15:35:45 -261.002335 0.136740 BFGS: 17 15:35:46 -261.011405 0.136204 BFGS: 18 15:35:46 -261.019342 0.137047 BFGS: 19 15:35:46 -261.028302 0.137183 BFGS: 20 15:35:47 -261.039677 0.135463 BFGS: 21 15:35:47 -261.055195 0.130566 BFGS: 22 15:35:48 -261.070982 0.144323 BFGS: 23 15:35:48 -261.086807 0.177947 BFGS: 24 15:35:48 -261.101651 0.184128 BFGS: 25 15:35:49 -261.115066 0.167755 BFGS: 26 15:35:49 -261.127063 0.132851 BFGS: 27 15:35:50 -261.137714 0.095164 BFGS: 28 15:35:50 -261.146857 0.085872 BFGS: 29 15:35:50 -261.154336 0.083939 BFGS: 30 15:35:51 -261.162495 0.083480 BFGS: 31 15:35:51 -261.168631 0.083587 BFGS: 32 15:35:52 -261.174020 0.082907 BFGS: 33 15:35:52 -261.178272 0.081022 BFGS: 34 15:35:53 -261.182015 0.078285 BFGS: 35 15:35:53 -261.186449 0.074631 BFGS: 36 15:35:54 -261.191896 0.070159 BFGS: 37 15:35:54 -261.197000 0.066218 BFGS: 38 15:35:55 -261.201263 0.063358 BFGS: 39 15:35:55 -261.205829 0.060406 BFGS: 40 15:35:56 -261.212190 0.066036 BFGS: 41 15:35:56 -261.219256 0.074961 BFGS: 42 15:35:56 -261.225993 0.072710 BFGS: 43 15:35:57 -261.232451 0.064206 BFGS: 44 15:35:57 -261.238469 0.064799 BFGS: 45 15:35:58 -261.243984 0.062282 BFGS: 46 15:35:58 -261.249069 0.055589 BFGS: 47 15:35:58 -261.253843 0.048754 BFGS: 48 15:35:59 -261.258371 0.046494 BFGS: 49 15:35:59 -261.262596 0.042471 BFGS: 50 15:36:00 -261.265799 0.042865 BFGS: 51 15:36:00 -261.267243 0.034879 BFGS: 52 15:36:00 -261.268419 0.025082 BFGS: 53 15:36:01 -261.268896 0.017424 BFGS: 54 15:36:01 -261.269371 0.013014 BFGS: 55 15:36:02 -261.269674 0.010560 BFGS: 56 15:36:02 -261.269820 0.007676 BFGS: 57 15:36:03 -261.269890 0.006655 BFGS: 58 15:36:03 -261.269953 0.005159 BFGS: 59 15:36:04 -261.270002 0.004545 BFGS: 60 15:36:04 -261.270026 0.004434 BFGS: 61 15:36:04 -261.270036 0.004390 BFGS: 62 15:36:05 -261.270045 0.004314 BFGS: 63 15:36:05 -261.270053 0.004179 BFGS: 64 15:36:06 -261.270059 0.004044 BFGS: 65 15:36:06 -261.270063 0.003957 BFGS: 66 15:36:06 -261.270067 0.003912 BFGS: 67 15:36:07 -261.270071 0.003900 BFGS: 68 15:36:07 -261.270075 0.003898 BFGS: 69 15:36:07 -261.270078 0.003873 BFGS: 70 15:36:07 -261.270081 0.003795 BFGS: 71 15:36:08 -261.270084 0.003644 BFGS: 72 15:36:08 -261.270088 0.003432 BFGS: 73 15:36:09 -261.270093 0.003212 BFGS: 74 15:36:09 -261.270100 0.003111 BFGS: 75 15:36:09 -261.270111 0.003428 BFGS: 76 15:36:10 -261.270128 0.003106 BFGS: 77 15:36:10 -261.270144 0.002857 BFGS: 78 15:36:11 -261.270155 0.003098 BFGS: 79 15:36:11 -261.270163 0.002843 BFGS: 80 15:36:11 -261.270173 0.002762 BFGS: 81 15:36:12 -261.270185 0.002401 BFGS: 82 15:36:12 -261.270194 0.001556 BFGS: 83 15:36:13 -261.270198 0.001079 BFGS: 84 15:36:13 -261.270200 0.000869 BFGS: 85 15:36:14 -261.270201 0.000644 BFGS: 86 15:36:14 -261.270202 0.000535 BFGS: 87 15:36:14 -261.270203 0.000412 BFGS: 88 15:36:15 -261.270203 0.000449 BFGS: 89 15:36:15 -261.270203 0.000460 BFGS: 90 15:36:16 -261.270203 0.000466 BFGS: 91 15:36:16 -261.270203 0.000461 BFGS: 92 15:36:16 -261.270203 0.000448 BFGS: 93 15:36:17 -261.270203 0.000438 BFGS: 94 15:36:17 -261.270203 0.000430 BFGS: 95 15:36:17 -261.270203 0.000420 BFGS: 96 15:36:18 -261.270203 0.000411 BFGS: 97 15:36:18 -261.270203 0.000405 BFGS: 98 15:36:18 -261.270203 0.000403 BFGS: 99 15:36:19 -261.270203 0.000399 BFGS: 100 15:36:19 -261.270203 0.000387 BFGS: 101 15:36:19 -261.270204 0.000352 BFGS: 102 15:36:20 -261.270204 0.000358 BFGS: 103 15:36:20 -261.270204 0.000306 BFGS: 104 15:36:20 -261.270204 0.000311 BFGS: 105 15:36:21 -261.270204 0.000296 BFGS: 106 15:36:21 -261.270204 0.000244 BFGS: 107 15:36:22 -261.270205 0.000203 BFGS: 108 15:36:22 -261.270205 0.000199 BFGS: 109 15:36:23 -261.270205 0.000154 BFGS: 110 15:36:23 -261.270205 0.000099 BFGS: 111 15:36:23 -261.270205 0.000059 BFGS: 112 15:36:23 -261.270205 0.000050 BFGS: 113 15:36:24 -261.270205 0.000045 BFGS: 114 15:36:24 -261.270205 0.000047 BFGS: 115 15:36:24 -261.270205 0.000035 BFGS: 116 15:36:25 -261.270205 0.000015 BFGS: 117 15:36:25 -261.270205 0.000008 BFGS: 118 15:36:26 -261.270205 0.000005 BFGS: 119 15:36:26 -261.270205 0.000005 BFGS: 120 15:36:26 -261.270205 0.000003 BFGS: 121 15:36:27 -261.270205 0.000003 BFGS: 122 15:36:27 -261.270205 0.000002 BFGS: 123 15:36:28 -261.270205 0.000001 BFGS: 124 15:36:28 -261.270205 0.000001 BFGS: 125 15:36:28 -261.270205 0.000001 BFGS: 126 15:36:29 -261.270205 0.000000 BFGS: 127 15:36:29 -261.270205 0.000000 BFGS: 128 15:36:29 -261.270205 0.000000 BFGS: 129 15:36:30 -261.270205 0.000000 BFGS: 130 15:36:30 -261.270205 0.000000 BFGS: 131 15:36:31 -261.270205 0.000000 BFGS: 132 15:36:31 -261.270205 0.000000 BFGS: 133 15:36:31 -261.270205 0.000000 BFGS: 134 15:36:32 -261.270205 0.000000 BFGS: 135 15:36:32 -261.270205 0.000000 BFGS: 136 15:36:32 -261.270205 0.000000 BFGS: 137 15:36:32 -261.270205 0.000000 BFGS: 138 15:36:32 -261.270205 0.000000 BFGS: 139 15:36:33 -261.270205 0.000000 BFGS: 140 15:36:33 -261.270205 0.000000 BFGS: 141 15:36:33 -261.270205 0.000000 BFGS: 142 15:36:34 -261.270205 0.000000 BFGS: 143 15:36:34 -261.270205 0.000000 BFGS: 144 15:36:34 -261.270205 0.000000 BFGS: 145 15:36:35 -261.270205 0.000000 BFGS: 146 15:36:35 -261.270205 0.000000 BFGS: 147 15:36:35 -261.270205 0.000000 BFGS: 148 15:36:36 -261.270205 0.000000 BFGS: 149 15:36:36 -261.270205 0.000000 BFGS: 150 15:36:36 -261.270205 0.000000 BFGS: 151 15:36:36 -261.270205 0.000000 BFGS: 152 15:36:37 -261.270205 0.000000 BFGS: 153 15:36:37 -261.270205 0.000000 BFGS: 154 15:36:38 -261.270205 0.000000 BFGS: 155 15:36:38 -261.270205 0.000000 BFGS: 156 15:36:39 -261.270205 0.000000 BFGS: 157 15:36:39 -261.270205 0.000000 BFGS: 158 15:36:39 -261.270205 0.000000 BFGS: 159 15:36:40 -261.270205 0.000000 BFGS: 160 15:36:40 -261.270205 0.000000 BFGS: 161 15:36:40 -261.270205 0.000000 BFGS: 162 15:36:41 -261.270205 0.000000 BFGS: 163 15:36:41 -261.270205 0.000000 BFGS: 164 15:36:41 -261.270205 0.000000 BFGS: 165 15:36:42 -261.270205 0.000000 BFGS: 166 15:36:43 -261.270205 0.000000 BFGS: 167 15:36:43 -261.270205 0.000000 BFGS: 168 15:36:43 -261.270205 0.000000 BFGS: 169 15:36:44 -261.270205 0.000000 BFGS: 170 15:36:44 -261.270205 0.000000 BFGS: 171 15:36:44 -261.270205 0.000000 BFGS: 172 15:36:45 -261.270205 0.000000 BFGS: 173 15:36:45 -261.270205 0.000000 BFGS: 174 15:36:45 -261.270205 0.000000 BFGS: 175 15:36:45 -261.270205 0.000000 BFGS: 176 15:36:46 -261.270205 0.000000 BFGS: 177 15:36:46 -261.270205 0.000000 BFGS: 178 15:36:46 -261.270205 0.000000 BFGS: 179 15:36:47 -261.270205 0.000000 Minimization converged after 179 steps. Maximum force component: 8.552392629810822e-09 eV/Angstrom Maximum stress component: 2.8518296994233612e-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 2.28932977e-70 3.71580015e-16] [1.00000000e+00 2.28932977e-70 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.71580015e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.70446900e-01 1.45079341e-37 3.71580015e-16] [6.29553100e-01 5.72144327e-38 5.00000000e-01] [8.70446900e-01 5.00000000e-01 3.71580015e-16] [1.29553100e-01 5.00000000e-01 5.00000000e-01] [6.29553100e-01 0.00000000e+00 3.71580015e-16] [3.70446900e-01 1.09627895e-37 5.00000000e-01] [1.29553100e-01 5.00000000e-01 3.71580015e-16] [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, 1.5188758552063145e-37, 0.0], [-4.7083950090546924e-37, 10.126342966457184, 0.0], [0.0, 0.0, 18.951133698448285]]) forces = [[-2.52242529e-09 2.34466390e-09 2.97969675e-10] [ 2.52242529e-09 -2.34466390e-09 2.97969675e-10] [ 2.52242529e-09 2.34466390e-09 -2.97969675e-10] [-2.52242529e-09 -2.34466390e-09 -2.97969675e-10] [-2.52242529e-09 2.34466390e-09 2.97969675e-10] [ 2.52242529e-09 -2.34466390e-09 2.97969675e-10] [ 2.52242529e-09 2.34466390e-09 -2.97969675e-10] [-2.52242529e-09 -2.34466390e-09 -2.97969675e-10] [ 2.52242529e-09 -2.34466390e-09 -2.97969675e-10] [-2.52242529e-09 2.34466390e-09 -2.97969675e-10] [-2.52242529e-09 -2.34466390e-09 2.97969675e-10] [ 2.52242529e-09 2.34466390e-09 2.97969675e-10] [ 2.52242529e-09 -2.34466390e-09 -2.97969675e-10] [-2.52242529e-09 2.34466390e-09 -2.97969675e-10] [-2.52242529e-09 -2.34466390e-09 2.97969675e-10] [ 2.52242529e-09 2.34466390e-09 2.97969675e-10] [-1.50065229e-46 3.22745218e-09 0.00000000e+00] [ 1.50065229e-46 -3.22745218e-09 2.33590758e-31] [-1.50065229e-46 3.22745218e-09 0.00000000e+00] [ 1.50065229e-46 -3.22745218e-09 2.33590758e-31] [ 3.52447564e-46 -7.58008814e-09 1.27938671e-09] [-3.50703711e-31 7.58008814e-09 1.27938671e-09] [ 3.52447564e-46 -7.58008814e-09 -1.27938671e-09] [-3.52447564e-46 7.58008814e-09 -1.27938671e-09] [ 3.52447564e-46 -7.58008814e-09 1.27938671e-09] [-3.50703711e-31 7.58008814e-09 1.27938671e-09] [ 3.52447564e-46 -7.58008814e-09 -1.27938671e-09] [-3.52447564e-46 7.58008814e-09 -1.27938671e-09] [-2.35965410e-46 5.07490699e-09 -8.55239263e-09] [ 2.35965410e-46 -5.07490699e-09 -8.55239263e-09] [-2.35965410e-46 5.07490699e-09 8.55239263e-09] [ 2.35965410e-46 -5.07490699e-09 8.55239263e-09] [-2.35965410e-46 5.07490699e-09 -8.55239263e-09] [ 2.35965410e-46 -5.07490699e-09 -8.55239263e-09] [-2.35965410e-46 5.07490699e-09 8.55239263e-09] [ 2.35965410e-46 -5.07490699e-09 8.55239263e-09] [ 1.34400505e-46 -2.89055104e-09 -5.28721530e-09] [-1.34400505e-46 2.89055104e-09 -5.28721530e-09] [ 1.34400505e-46 -2.89055104e-09 5.28721530e-09] [-1.34400505e-46 2.89055104e-09 5.28721530e-09] [ 1.34400505e-46 -2.89055104e-09 -5.28721530e-09] [-1.34400505e-46 2.89055104e-09 -5.28721530e-09] [ 1.34400505e-46 -2.89055104e-09 5.28721530e-09] [-1.34400505e-46 2.89055104e-09 5.28721530e-09] [-5.20407165e-09 -2.03771422e-09 0.00000000e+00] [ 5.20407165e-09 2.03771422e-09 0.00000000e+00] [ 5.20407165e-09 -2.03771422e-09 0.00000000e+00] [-5.20407165e-09 2.03771422e-09 -2.33590758e-31] [-5.20407165e-09 -2.03771422e-09 0.00000000e+00] [ 5.20407165e-09 2.03771422e-09 -2.33590758e-31] [ 5.20407165e-09 -2.03771422e-09 0.00000000e+00] [-5.20407165e-09 2.03771422e-09 0.00000000e+00] [ 7.66575498e-09 -3.95836832e-10 0.00000000e+00] [-7.66575498e-09 3.95836832e-10 0.00000000e+00] [-7.66575498e-09 -3.95836832e-10 0.00000000e+00] [ 7.66575498e-09 3.95836832e-10 0.00000000e+00] [ 7.66575498e-09 -3.95836832e-10 0.00000000e+00] [-7.66575498e-09 3.95836832e-10 0.00000000e+00] [-7.66575498e-09 -3.95836832e-10 0.00000000e+00] [ 7.66575498e-09 3.95836832e-10 0.00000000e+00] [ 2.20500201e-10 7.05514664e-10 -3.37889035e-10] [-2.20500201e-10 -7.05514664e-10 -3.37889035e-10] [-2.20500201e-10 7.05514664e-10 3.37889035e-10] [ 2.20500201e-10 -7.05514664e-10 3.37889035e-10] [ 2.20500201e-10 7.05514664e-10 -3.37889035e-10] [-2.20500201e-10 -7.05514664e-10 -3.37889035e-10] [-2.20500201e-10 7.05514664e-10 3.37889035e-10] [ 2.20500201e-10 -7.05514664e-10 3.37889035e-10] [-2.20500201e-10 -7.05514664e-10 3.37889035e-10] [ 2.20500201e-10 7.05514664e-10 3.37889035e-10] [ 2.20500201e-10 -7.05514664e-10 -3.37889035e-10] [-2.20500201e-10 7.05514664e-10 -3.37889035e-10] [-2.20500201e-10 -7.05514664e-10 3.37889035e-10] [ 2.20500201e-10 7.05514664e-10 3.37889035e-10] [ 2.20500201e-10 -7.05514664e-10 -3.37889035e-10] [-2.20500201e-10 7.05514664e-10 -3.37889035e-10] [ 3.84703805e-10 2.45645160e-09 -1.91866355e-09] [-3.84703805e-10 -2.45645160e-09 -1.91866355e-09] [-3.84703805e-10 2.45645160e-09 1.91866355e-09] [ 3.84703805e-10 -2.45645160e-09 1.91866355e-09] [ 3.84703805e-10 2.45645160e-09 -1.91866355e-09] [-3.84703805e-10 -2.45645160e-09 -1.91866355e-09] [-3.84703805e-10 2.45645160e-09 1.91866355e-09] [ 3.84703805e-10 -2.45645160e-09 1.91866355e-09] [-3.84703805e-10 -2.45645160e-09 1.91866355e-09] [ 3.84703805e-10 2.45645160e-09 1.91866355e-09] [ 3.84703805e-10 -2.45645160e-09 -1.91866355e-09] [-3.84703805e-10 2.45645160e-09 -1.91866355e-09] [-3.84703805e-10 -2.45645160e-09 1.91866355e-09] [ 3.84703805e-10 2.45645160e-09 1.91866355e-09] [ 3.84703805e-10 -2.45645160e-09 -1.91866355e-09] [-3.84703805e-10 2.45645160e-09 -1.91866355e-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] [ 1.41447820e-09 1.51017971e-47 0.00000000e+00] [-1.41447820e-09 -1.51017971e-47 0.00000000e+00] [ 1.41447820e-09 1.51017971e-47 0.00000000e+00] [-1.41447820e-09 -1.51017971e-47 0.00000000e+00] [-1.41447820e-09 -1.51017971e-47 0.00000000e+00] [ 1.41447820e-09 1.51017971e-47 0.00000000e+00] [-1.41447820e-09 -1.51017971e-47 0.00000000e+00] [ 1.41447820e-09 1.51017971e-47 0.00000000e+00] [ 2.34392540e-46 -5.04107928e-09 1.13406797e-09] [-2.34392540e-46 5.04107928e-09 1.13406797e-09] [ 2.34392540e-46 -5.04107928e-09 -1.13406797e-09] [-2.34392540e-46 5.04107928e-09 -1.13406797e-09] [ 2.34392540e-46 -5.04107928e-09 1.13406797e-09] [-2.34392540e-46 5.04107928e-09 1.13406797e-09] [ 2.34392540e-46 -5.04107928e-09 -1.13406797e-09] [-2.34392540e-46 5.04107928e-09 -1.13406797e-09] [-9.72266564e-10 -2.72338629e-10 0.00000000e+00] [ 9.72266564e-10 2.72338629e-10 0.00000000e+00] [ 9.72266564e-10 -2.72338629e-10 0.00000000e+00] [-9.72266564e-10 2.72338629e-10 0.00000000e+00] [-9.72266564e-10 -2.72338629e-10 0.00000000e+00] [ 9.72266564e-10 2.72338629e-10 0.00000000e+00] [ 9.72266564e-10 -2.72338629e-10 0.00000000e+00] [-9.72266564e-10 2.72338629e-10 0.00000000e+00] [-3.60782586e-10 1.17692299e-09 3.98469058e-09] [ 3.60782586e-10 -1.17692299e-09 3.98469058e-09] [ 3.60782586e-10 1.17692299e-09 -3.98469058e-09] [-3.60782586e-10 -1.17692299e-09 -3.98469058e-09] [-3.60782586e-10 1.17692299e-09 3.98469058e-09] [ 3.60782586e-10 -1.17692299e-09 3.98469058e-09] [ 3.60782586e-10 1.17692299e-09 -3.98469058e-09] [-3.60782586e-10 -1.17692299e-09 -3.98469058e-09] [ 3.60782586e-10 -1.17692299e-09 -3.98469058e-09] [-3.60782586e-10 1.17692299e-09 -3.98469058e-09] [-3.60782586e-10 -1.17692299e-09 3.98469058e-09] [ 3.60782586e-10 1.17692299e-09 3.98469058e-09] [ 3.60782586e-10 -1.17692299e-09 -3.98469058e-09] [-3.60782586e-10 1.17692299e-09 -3.98469058e-09] [-3.60782586e-10 -1.17692299e-09 3.98469058e-09] [ 3.60782586e-10 1.17692299e-09 3.98469058e-09] [ 1.62284767e-09 -1.82502284e-09 -2.44276515e-09] [-1.62284767e-09 1.82502284e-09 -2.44276515e-09] [-1.62284767e-09 -1.82502284e-09 2.44276515e-09] [ 1.62284767e-09 1.82502284e-09 2.44276515e-09] [ 1.62284767e-09 -1.82502284e-09 -2.44276515e-09] [-1.62284767e-09 1.82502284e-09 -2.44276515e-09] [-1.62284767e-09 -1.82502284e-09 2.44276515e-09] [ 1.62284767e-09 1.82502284e-09 2.44276515e-09] [-1.62284767e-09 1.82502284e-09 2.44276515e-09] [ 1.62284767e-09 -1.82502284e-09 2.44276515e-09] [ 1.62284767e-09 1.82502284e-09 -2.44276515e-09] [-1.62284767e-09 -1.82502284e-09 -2.44276515e-09] [-1.62284767e-09 1.82502284e-09 2.44276515e-09] [ 1.62284767e-09 -1.82502284e-09 2.44276515e-09] [ 1.62284767e-09 1.82502284e-09 -2.44276515e-09] [-1.62284767e-09 -1.82502284e-09 -2.44276515e-09]] stress = [ 3.89355329e-12 -2.85182970e-11 1.08845991e-11 0.00000000e+00 0.00000000e+00 -1.71122815e-34] energy per atom = -1.7188829262890655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0