element(s): ['Mg', 'Zn'] AFLOW prototype label: A4B7_mC110_12_10i_ae8i4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.6636', '0.2019553', '0.54939291', '77.5107', '0.17816533', '0.17523342', '0.16079703', '0.75217891', '0.35822037', '0.92357174', '0.12497937', '0.40020413', '0.035204103', '0.78640775', '0.48431242', '0.89702341', '0.44226826', '0.54627132', '0.0073984775', '0.59486214', '0.21432065', '0.52636464', '0.30408265', '0.14787228', '0.07816571', '0.092568922', '0.48150059', '0.32201734', '0.33031753', '0.5364631', '0.3495426', '0.71359997', '0.40230831', '0.23213472', '0.31166746', '0.36037135', '0.25850498', '0.83801979', '0.16859687', '0.96499405', '0.56934975', '0.25163966', '0.25351579', '0.73241639', '0.25395507', '0.32487592', '0.6068316', '0.25903031', '0.60199354', '0.58764822', '0.24529868', '0.92773531'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.82183467 0. 0.82476658] [0.83920297 0. 0.24782109] [0.64177963 0. 0.07642826] [0.87502063 0. 0.59979587] [0.9647959 0. 0.21359225] [0.51568758 0. 0.10297659] [0.55773174 0. 0.45372868] [0.99260152 0. 0.40513786] [0.78567935 0. 0.47363536] [0.69591735 0. 0.85212772] [0. 0. 0. ] [0.25 0.25 0. ] [0.92183429 0. 0.90743108] [0.51849941 0. 0.67798266] [0.66968247 0. 0.4635369 ] [0.6504574 0. 0.28640003] [0.59769169 0. 0.76786528] [0.68833254 0. 0.63962865] [0.74149502 0. 0.16198021] [0.83140313 0. 0.03500595] [0.93065025 0.75163966 0.74648421] [0.76758361 0.75395507 0.67512408] [0.8931684 0.75903031 0.39800646] [0.91235178 0.74529868 0.07226469]] spacegroup = 12 cell = [[25.6636, 0, 0], [0, 5.1829, 0], [3.0490979875493, 0, 13.765757582579]] ========================================= Step Time Energy fmax BFGS: 0 20:29:33 -165.231266 0.793345 BFGS: 1 20:29:33 -165.378015 0.531605 BFGS: 2 20:29:34 -165.499667 0.203569 BFGS: 3 20:29:34 -165.516565 0.183296 BFGS: 4 20:29:34 -165.556622 0.174508 BFGS: 5 20:29:34 -165.570255 0.151671 BFGS: 6 20:29:34 -165.580477 0.105118 BFGS: 7 20:29:34 -165.587056 0.089364 BFGS: 8 20:29:34 -165.591777 0.060311 BFGS: 9 20:29:34 -165.594244 0.061351 BFGS: 10 20:29:34 -165.596261 0.051882 BFGS: 11 20:29:35 -165.598357 0.053194 BFGS: 12 20:29:35 -165.600193 0.053255 BFGS: 13 20:29:35 -165.601428 0.053863 BFGS: 14 20:29:35 -165.602335 0.054035 BFGS: 15 20:29:35 -165.603194 0.053743 BFGS: 16 20:29:35 -165.604015 0.052973 BFGS: 17 20:29:35 -165.604769 0.051881 BFGS: 18 20:29:35 -165.605540 0.050579 BFGS: 19 20:29:35 -165.606384 0.049125 BFGS: 20 20:29:35 -165.607197 0.047795 BFGS: 21 20:29:35 -165.607873 0.046846 BFGS: 22 20:29:35 -165.608487 0.046132 BFGS: 23 20:29:35 -165.609194 0.045302 BFGS: 24 20:29:35 -165.609993 0.044160 BFGS: 25 20:29:35 -165.610701 0.042864 BFGS: 26 20:29:35 -165.611244 0.041687 BFGS: 27 20:29:35 -165.611774 0.040483 BFGS: 28 20:29:35 -165.612479 0.038812 BFGS: 29 20:29:36 -165.613414 0.040486 BFGS: 30 20:29:36 -165.614459 0.042785 BFGS: 31 20:29:36 -165.615466 0.046816 BFGS: 32 20:29:36 -165.616451 0.037246 BFGS: 33 20:29:36 -165.617525 0.043126 BFGS: 34 20:29:36 -165.618707 0.040357 BFGS: 35 20:29:36 -165.619918 0.034622 BFGS: 36 20:29:36 -165.621095 0.036241 BFGS: 37 20:29:36 -165.622226 0.033625 BFGS: 38 20:29:36 -165.623270 0.036991 BFGS: 39 20:29:36 -165.624150 0.033345 BFGS: 40 20:29:36 -165.624832 0.029203 BFGS: 41 20:29:36 -165.625344 0.020970 BFGS: 42 20:29:36 -165.625723 0.023095 BFGS: 43 20:29:36 -165.625982 0.015289 BFGS: 44 20:29:36 -165.626152 0.012397 BFGS: 45 20:29:36 -165.626273 0.010018 BFGS: 46 20:29:36 -165.626371 0.012134 BFGS: 47 20:29:36 -165.626452 0.009523 BFGS: 48 20:29:36 -165.626511 0.006852 BFGS: 49 20:29:36 -165.626549 0.006461 BFGS: 50 20:29:36 -165.626575 0.006431 BFGS: 51 20:29:37 -165.626599 0.006397 BFGS: 52 20:29:37 -165.626624 0.006353 BFGS: 53 20:29:37 -165.626646 0.006297 BFGS: 54 20:29:37 -165.626664 0.006234 BFGS: 55 20:29:37 -165.626678 0.006162 BFGS: 56 20:29:37 -165.626691 0.006064 BFGS: 57 20:29:37 -165.626705 0.005929 BFGS: 58 20:29:37 -165.626716 0.005786 BFGS: 59 20:29:37 -165.626724 0.005666 BFGS: 60 20:29:37 -165.626731 0.005549 BFGS: 61 20:29:37 -165.626740 0.005390 BFGS: 62 20:29:37 -165.626750 0.005184 BFGS: 63 20:29:37 -165.626759 0.004985 BFGS: 64 20:29:37 -165.626765 0.004839 BFGS: 65 20:29:37 -165.626771 0.004716 BFGS: 66 20:29:37 -165.626778 0.004558 BFGS: 67 20:29:37 -165.626788 0.004491 BFGS: 68 20:29:37 -165.626800 0.004484 BFGS: 69 20:29:37 -165.626812 0.004575 BFGS: 70 20:29:37 -165.626824 0.004835 BFGS: 71 20:29:37 -165.626834 0.003745 BFGS: 72 20:29:38 -165.626843 0.003281 BFGS: 73 20:29:38 -165.626852 0.003948 BFGS: 74 20:29:38 -165.626859 0.003452 BFGS: 75 20:29:38 -165.626866 0.003537 BFGS: 76 20:29:38 -165.626872 0.002447 BFGS: 77 20:29:38 -165.626877 0.003231 BFGS: 78 20:29:38 -165.626883 0.003195 BFGS: 79 20:29:38 -165.626889 0.003092 BFGS: 80 20:29:38 -165.626895 0.002696 BFGS: 81 20:29:38 -165.626898 0.001974 BFGS: 82 20:29:38 -165.626901 0.002012 BFGS: 83 20:29:38 -165.626905 0.002071 BFGS: 84 20:29:38 -165.626908 0.002453 BFGS: 85 20:29:38 -165.626912 0.001992 BFGS: 86 20:29:38 -165.626915 0.001951 BFGS: 87 20:29:38 -165.626917 0.001917 BFGS: 88 20:29:38 -165.626917 0.001899 BFGS: 89 20:29:38 -165.626918 0.001887 BFGS: 90 20:29:38 -165.626919 0.001870 BFGS: 91 20:29:38 -165.626919 0.001837 BFGS: 92 20:29:38 -165.626920 0.001785 BFGS: 93 20:29:38 -165.626921 0.001720 BFGS: 94 20:29:39 -165.626922 0.001647 BFGS: 95 20:29:39 -165.626923 0.001567 BFGS: 96 20:29:39 -165.626924 0.001473 BFGS: 97 20:29:39 -165.626925 0.001448 BFGS: 98 20:29:39 -165.626927 0.001961 BFGS: 99 20:29:39 -165.626929 0.001942 BFGS: 100 20:29:39 -165.626931 0.001371 BFGS: 101 20:29:39 -165.626933 0.001187 BFGS: 102 20:29:39 -165.626934 0.001173 BFGS: 103 20:29:39 -165.626936 0.001180 BFGS: 104 20:29:39 -165.626937 0.001433 BFGS: 105 20:29:39 -165.626938 0.001622 BFGS: 106 20:29:39 -165.626939 0.001131 BFGS: 107 20:29:39 -165.626940 0.000708 BFGS: 108 20:29:39 -165.626940 0.000511 BFGS: 109 20:29:39 -165.626940 0.000401 BFGS: 110 20:29:39 -165.626940 0.000365 BFGS: 111 20:29:39 -165.626941 0.000392 BFGS: 112 20:29:39 -165.626941 0.000401 BFGS: 113 20:29:39 -165.626941 0.000233 BFGS: 114 20:29:39 -165.626941 0.000167 BFGS: 115 20:29:39 -165.626941 0.000128 BFGS: 116 20:29:39 -165.626941 0.000125 BFGS: 117 20:29:40 -165.626941 0.000122 BFGS: 118 20:29:40 -165.626941 0.000120 BFGS: 119 20:29:40 -165.626941 0.000119 BFGS: 120 20:29:40 -165.626941 0.000119 BFGS: 121 20:29:40 -165.626941 0.000119 BFGS: 122 20:29:40 -165.626941 0.000118 BFGS: 123 20:29:40 -165.626941 0.000117 BFGS: 124 20:29:40 -165.626941 0.000116 BFGS: 125 20:29:40 -165.626941 0.000114 BFGS: 126 20:29:40 -165.626941 0.000112 BFGS: 127 20:29:40 -165.626941 0.000109 BFGS: 128 20:29:40 -165.626941 0.000106 BFGS: 129 20:29:40 -165.626941 0.000100 BFGS: 130 20:29:40 -165.626941 0.000098 BFGS: 131 20:29:40 -165.626941 0.000127 BFGS: 132 20:29:40 -165.626941 0.000137 BFGS: 133 20:29:40 -165.626941 0.000128 BFGS: 134 20:29:40 -165.626941 0.000127 BFGS: 135 20:29:40 -165.626941 0.000131 BFGS: 136 20:29:40 -165.626941 0.000107 BFGS: 137 20:29:40 -165.626941 0.000112 BFGS: 138 20:29:40 -165.626941 0.000073 BFGS: 139 20:29:41 -165.626941 0.000039 BFGS: 140 20:29:41 -165.626941 0.000036 BFGS: 141 20:29:41 -165.626941 0.000035 BFGS: 142 20:29:41 -165.626941 0.000034 BFGS: 143 20:29:41 -165.626941 0.000030 BFGS: 144 20:29:41 -165.626941 0.000019 BFGS: 145 20:29:41 -165.626941 0.000011 BFGS: 146 20:29:41 -165.626941 0.000011 BFGS: 147 20:29:41 -165.626941 0.000010 BFGS: 148 20:29:41 -165.626941 0.000010 BFGS: 149 20:29:41 -165.626941 0.000006 BFGS: 150 20:29:41 -165.626941 0.000004 BFGS: 151 20:29:41 -165.626941 0.000002 BFGS: 152 20:29:41 -165.626941 0.000002 BFGS: 153 20:29:41 -165.626941 0.000001 BFGS: 154 20:29:41 -165.626941 0.000001 BFGS: 155 20:29:41 -165.626941 0.000001 BFGS: 156 20:29:41 -165.626941 0.000000 BFGS: 157 20:29:41 -165.626941 0.000000 BFGS: 158 20:29:41 -165.626941 0.000000 BFGS: 159 20:29:41 -165.626941 0.000000 BFGS: 160 20:29:41 -165.626941 0.000000 BFGS: 161 20:29:42 -165.626941 0.000000 BFGS: 162 20:29:42 -165.626941 0.000000 BFGS: 163 20:29:42 -165.626941 0.000000 BFGS: 164 20:29:42 -165.626941 0.000000 BFGS: 165 20:29:42 -165.626941 0.000000 BFGS: 166 20:29:42 -165.626941 0.000000 BFGS: 167 20:29:42 -165.626941 0.000000 BFGS: 168 20:29:42 -165.626941 0.000000 BFGS: 169 20:29:42 -165.626941 0.000000 BFGS: 170 20:29:42 -165.626941 0.000000 BFGS: 171 20:29:42 -165.626941 0.000000 BFGS: 172 20:29:42 -165.626941 0.000000 BFGS: 173 20:29:42 -165.626941 0.000000 BFGS: 174 20:29:42 -165.626941 0.000000 BFGS: 175 20:29:42 -165.626941 0.000000 BFGS: 176 20:29:42 -165.626941 0.000000 BFGS: 177 20:29:42 -165.626941 0.000000 BFGS: 178 20:29:42 -165.626941 0.000000 BFGS: 179 20:29:42 -165.626941 0.000000 BFGS: 180 20:29:42 -165.626941 0.000000 BFGS: 181 20:29:42 -165.626941 0.000000 BFGS: 182 20:29:42 -165.626941 0.000000 BFGS: 183 20:29:43 -165.626941 0.000000 BFGS: 184 20:29:43 -165.626941 0.000000 BFGS: 185 20:29:43 -165.626941 0.000000 BFGS: 186 20:29:43 -165.626941 0.000000 BFGS: 187 20:29:43 -165.626941 0.000000 BFGS: 188 20:29:43 -165.626941 0.000000 BFGS: 189 20:29:43 -165.626941 0.000000 BFGS: 190 20:29:43 -165.626941 0.000000 BFGS: 191 20:29:43 -165.626941 0.000000 BFGS: 192 20:29:43 -165.626941 0.000000 BFGS: 193 20:29:43 -165.626941 0.000000 BFGS: 194 20:29:43 -165.626941 0.000000 BFGS: 195 20:29:43 -165.626941 0.000000 BFGS: 196 20:29:43 -165.626941 0.000000 BFGS: 197 20:29:43 -165.626941 0.000000 BFGS: 198 20:29:43 -165.626941 0.000000 BFGS: 199 20:29:43 -165.626941 0.000000 BFGS: 200 20:29:43 -165.626941 0.000000 BFGS: 201 20:29:43 -165.626941 0.000000 BFGS: 202 20:29:43 -165.626941 0.000000 BFGS: 203 20:29:43 -165.626941 0.000000 BFGS: 204 20:29:43 -165.626941 0.000000 BFGS: 205 20:29:44 -165.626941 0.000000 BFGS: 206 20:29:44 -165.626941 0.000000 BFGS: 207 20:29:44 -165.626941 0.000000 BFGS: 208 20:29:44 -165.626941 0.000000 BFGS: 209 20:29:44 -165.626941 0.000000 BFGS: 210 20:29:44 -165.626941 0.000000 BFGS: 211 20:29:44 -165.626941 0.000000 BFGS: 212 20:29:44 -165.626941 0.000000 BFGS: 213 20:29:44 -165.626941 0.000000 BFGS: 214 20:29:44 -165.626941 0.000000 BFGS: 215 20:29:44 -165.626941 0.000000 BFGS: 216 20:29:44 -165.626941 0.000000 BFGS: 217 20:29:44 -165.626941 0.000000 BFGS: 218 20:29:44 -165.626941 0.000000 BFGS: 219 20:29:44 -165.626941 0.000000 BFGS: 220 20:29:44 -165.626941 0.000000 BFGS: 221 20:29:44 -165.626941 0.000000 BFGS: 222 20:29:44 -165.626941 0.000000 Minimization converged after 222 steps. Maximum force component: 8.871123958250489e-09 eV/Angstrom Maximum stress component: 2.2318797546484107e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[8.23130714e-01 0.00000000e+00 8.22873273e-01] [1.76869286e-01 2.96481340e-34 1.77126727e-01] [3.23130714e-01 5.00000000e-01 8.22873273e-01] [6.76869286e-01 5.00000000e-01 1.77126727e-01] [8.39735163e-01 0.00000000e+00 2.47428341e-01] [1.60264837e-01 5.92962680e-34 7.52571659e-01] [3.39735163e-01 5.00000000e-01 2.47428341e-01] [6.60264837e-01 5.00000000e-01 7.52571659e-01] [6.41196736e-01 0.00000000e+00 7.91499072e-02] [3.58803264e-01 5.04018278e-33 9.20850093e-01] [1.41196736e-01 5.00000000e-01 7.91499072e-02] [8.58803264e-01 5.00000000e-01 9.20850093e-01] [8.76503236e-01 7.41203350e-34 5.95835998e-01] [1.23496764e-01 4.44722010e-34 4.04164002e-01] [3.76503236e-01 5.00000000e-01 5.95835998e-01] [6.23496764e-01 5.00000000e-01 4.04164002e-01] [9.65631858e-01 0.00000000e+00 2.14827971e-01] [3.43681422e-02 3.85425742e-33 7.85172029e-01] [4.65631858e-01 5.00000000e-01 2.14827971e-01] [5.34368142e-01 5.00000000e-01 7.85172029e-01] [5.14561554e-01 5.18842345e-34 1.04436539e-01] [4.85438446e-01 2.96481340e-33 8.95563461e-01] [1.45615541e-02 5.00000000e-01 1.04436539e-01] [9.85438446e-01 5.00000000e-01 8.95563461e-01] [5.58623460e-01 0.00000000e+00 4.52302577e-01] [4.41376540e-01 0.00000000e+00 5.47697423e-01] [5.86234600e-02 5.00000000e-01 4.52302577e-01] [9.41376540e-01 5.00000000e-01 5.47697423e-01] [9.90199014e-01 0.00000000e+00 4.10043121e-01] [9.80098560e-03 7.41203350e-34 5.89956879e-01] [4.90199014e-01 5.00000000e-01 4.10043121e-01] [5.09800986e-01 5.00000000e-01 5.89956879e-01] [7.85745210e-01 0.00000000e+00 4.75775017e-01] [2.14254790e-01 8.89444020e-34 5.24224983e-01] [2.85745210e-01 5.00000000e-01 4.75775017e-01] [7.14254790e-01 5.00000000e-01 5.24224983e-01] [6.95717568e-01 0.00000000e+00 8.51657468e-01] [3.04282432e-01 0.00000000e+00 1.48342532e-01] [1.95717568e-01 5.00000000e-01 8.51657468e-01] [8.04282432e-01 5.00000000e-01 1.48342532e-01] [1.15211399e-16 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [2.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 7.50000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 1.00000000e+00] [9.22112818e-01 0.00000000e+00 9.06883696e-01] [7.78871817e-02 2.96481340e-34 9.31163037e-02] [4.22112818e-01 5.00000000e-01 9.06883696e-01] [5.77887182e-01 5.00000000e-01 9.31163037e-02] [5.18772855e-01 2.37185072e-33 6.74341382e-01] [4.81227145e-01 0.00000000e+00 3.25658618e-01] [1.87728546e-02 5.00000000e-01 6.74341382e-01] [9.81227145e-01 5.00000000e-01 3.25658618e-01] [6.69854678e-01 0.00000000e+00 4.64682968e-01] [3.30145322e-01 0.00000000e+00 5.35317032e-01] [1.69854678e-01 5.00000000e-01 4.64682968e-01] [8.30145322e-01 5.00000000e-01 5.35317032e-01] [6.50442538e-01 0.00000000e+00 2.88748608e-01] [3.49557462e-01 0.00000000e+00 7.11251392e-01] [1.50442538e-01 5.00000000e-01 2.88748608e-01] [8.49557462e-01 5.00000000e-01 7.11251392e-01] [5.96549272e-01 1.77888804e-33 7.69478966e-01] [4.03450728e-01 2.22361005e-34 2.30521034e-01] [9.65492719e-02 5.00000000e-01 7.69478966e-01] [9.03450728e-01 5.00000000e-01 2.30521034e-01] [6.88627703e-01 0.00000000e+00 6.39547635e-01] [3.11372297e-01 1.77888804e-33 3.60452365e-01] [1.88627703e-01 5.00000000e-01 6.39547635e-01] [8.11372297e-01 5.00000000e-01 3.60452365e-01] [7.40809461e-01 2.59421172e-34 1.60834787e-01] [2.59190539e-01 0.00000000e+00 8.39165213e-01] [2.40809461e-01 5.00000000e-01 1.60834787e-01] [7.59190539e-01 5.00000000e-01 8.39165213e-01] [8.30685700e-01 0.00000000e+00 3.41157900e-02] [1.69314300e-01 2.96481340e-34 9.65884210e-01] [3.30685700e-01 5.00000000e-01 3.41157900e-02] [6.69314300e-01 5.00000000e-01 9.65884210e-01] [9.31486380e-01 7.51853102e-01 7.44074758e-01] [6.85136204e-02 7.51853102e-01 2.55925242e-01] [4.31486380e-01 2.51853102e-01 7.44074758e-01] [5.68513620e-01 2.51853102e-01 2.55925242e-01] [6.85136204e-02 2.48146898e-01 2.55925242e-01] [9.31486380e-01 2.48146898e-01 7.44074758e-01] [5.68513620e-01 7.48146898e-01 2.55925242e-01] [4.31486380e-01 7.48146898e-01 7.44074758e-01] [7.68058371e-01 7.52186043e-01 6.76153167e-01] [2.31941629e-01 7.52186043e-01 3.23846833e-01] [2.68058371e-01 2.52186043e-01 6.76153167e-01] [7.31941629e-01 2.52186043e-01 3.23846833e-01] [2.31941629e-01 2.47813957e-01 3.23846833e-01] [7.68058371e-01 2.47813957e-01 6.76153167e-01] [7.31941629e-01 7.47813957e-01 3.23846833e-01] [2.68058371e-01 7.47813957e-01 6.76153167e-01] [8.93167577e-01 7.54854920e-01 3.95775759e-01] [1.06832423e-01 7.54854920e-01 6.04224241e-01] [3.93167577e-01 2.54854920e-01 3.95775759e-01] [6.06832423e-01 2.54854920e-01 6.04224241e-01] [1.06832423e-01 2.45145080e-01 6.04224241e-01] [8.93167577e-01 2.45145080e-01 3.95775759e-01] [6.06832423e-01 7.45145080e-01 6.04224241e-01] [3.93167577e-01 7.45145080e-01 3.95775759e-01] [9.12129288e-01 7.48029779e-01 7.01031179e-02] [8.78707122e-02 7.48029779e-01 9.29896882e-01] [4.12129288e-01 2.48029779e-01 7.01031179e-02] [5.87870712e-01 2.48029779e-01 9.29896882e-01] [8.78707122e-02 2.51970221e-01 9.29896882e-01] [9.12129288e-01 2.51970221e-01 7.01031179e-02] [5.87870712e-01 7.51970221e-01 9.29896882e-01] [4.12129288e-01 7.51970221e-01 7.01031179e-02]] cellpar = Cell([[25.69076573406969, 1.158813884378436e-17, 0.07690925741088725], [2.3436666414160244e-18, 5.196765354532678, -3.780878774746368e-18], [3.09362461896761, -8.665824372697698e-18, 13.71659972850334]]) forces = [[-9.50558785e-10 1.81467866e-27 -3.05928648e-09] [ 9.50558785e-10 -1.81467866e-27 3.05928648e-09] [-9.50558785e-10 1.81467866e-27 -3.05928648e-09] [ 9.50558785e-10 -1.81467866e-27 3.05928648e-09] [ 6.14310069e-09 4.38242286e-27 -2.17710301e-09] [-6.14310069e-09 -4.38242286e-27 2.17710301e-09] [ 6.14310069e-09 4.38242286e-27 -2.17710301e-09] [-6.14310069e-09 -4.38242286e-27 2.17710301e-09] [ 8.28309993e-09 7.48482307e-27 -5.08229762e-09] [-8.28309993e-09 -7.48482307e-27 5.08229762e-09] [ 8.28309993e-09 7.48482307e-27 -5.08229762e-09] [-8.28309993e-09 -7.48482307e-27 5.08229762e-09] [ 1.03461613e-09 -4.57733819e-28 1.26250484e-09] [-1.03461613e-09 4.57733819e-28 -1.26250484e-09] [ 1.03461613e-09 -4.57733819e-28 1.26250484e-09] [-1.03461613e-09 4.57733819e-28 -1.26250484e-09] [-2.87990842e-09 6.76345422e-28 -2.69983798e-09] [ 2.87990842e-09 -6.76345422e-28 2.69983798e-09] [-2.87990842e-09 6.76345422e-28 -2.69983798e-09] [ 2.87990842e-09 -6.76345422e-28 2.69983798e-09] [-1.14539160e-09 -3.15857687e-27 3.59592142e-09] [ 1.14539160e-09 3.15858087e-27 -3.59592142e-09] [-1.14539160e-09 -3.15858087e-27 3.59592142e-09] [ 1.14539160e-09 3.15858087e-27 -3.59592142e-09] [ 1.02582135e-09 3.05147990e-27 -3.52384472e-09] [-1.02582135e-09 -3.05147990e-27 3.52384472e-09] [ 1.02582135e-09 3.05147990e-27 -3.52384472e-09] [-1.02582135e-09 -3.05147990e-27 3.52384472e-09] [-8.87112396e-09 -6.44584931e-27 3.30378247e-09] [ 8.87112396e-09 6.44578525e-27 -3.30378247e-09] [-8.87112396e-09 -6.44584931e-27 3.30378247e-09] [ 8.87112396e-09 6.44578525e-27 -3.30378247e-09] [-2.38468777e-09 4.01232956e-27 -6.93894330e-09] [ 2.38468777e-09 -4.01232956e-27 6.93894330e-09] [-2.38468777e-09 4.01232956e-27 -6.93894330e-09] [ 2.38468777e-09 -4.01232956e-27 6.93894330e-09] [ 6.77023685e-10 6.70823027e-27 -8.72115425e-09] [-6.77023685e-10 -6.70823027e-27 8.72115425e-09] [ 6.77023685e-10 6.70823027e-27 -8.72115425e-09] [-6.77023685e-10 -6.70823027e-27 8.72115425e-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] [ 1.26665254e-30 5.71339356e-49 3.79191915e-33] [ 5.06661018e-30 2.28535742e-48 1.51676766e-32] [ 5.06661018e-30 -1.02488126e-30 1.51676766e-32] [ 1.82660462e-09 1.19896090e-27 -5.05493813e-10] [-1.82660462e-09 -1.19896090e-27 5.05493813e-10] [ 1.82660462e-09 1.19896090e-27 -5.05493813e-10] [-1.82660462e-09 -1.19896090e-27 5.05493813e-10] [ 1.26171307e-09 -1.54773657e-28 9.89991020e-10] [-1.26171307e-09 1.54773657e-28 -9.89991020e-10] [ 1.26171307e-09 -1.54773657e-28 9.89991020e-10] [-1.26171307e-09 1.54773657e-28 -9.89991020e-10] [-2.62692810e-09 -2.68448117e-28 -1.25644087e-09] [ 2.62692810e-09 2.68448117e-28 1.25644087e-09] [-2.62692810e-09 -2.68448117e-28 -1.25644087e-09] [ 2.62692810e-09 2.68448117e-28 1.25644087e-09] [ 1.70987936e-09 4.19159244e-27 -4.65470571e-09] [-1.70987936e-09 -4.19159244e-27 4.65470571e-09] [ 1.70987936e-09 4.19159244e-27 -4.65470571e-09] [-1.70987936e-09 -4.19159244e-27 4.65470571e-09] [ 2.99659312e-09 2.32661202e-27 -1.31930729e-09] [-2.99659312e-09 -2.32661202e-27 1.31930729e-09] [ 2.99659312e-09 2.32661202e-27 -1.31930729e-09] [-2.99659312e-09 -2.32661202e-27 1.31930729e-09] [ 7.60700787e-10 2.51376815e-27 -2.95498784e-09] [-7.60700787e-10 -2.51376815e-27 2.95498784e-09] [ 7.60700787e-10 2.51376815e-27 -2.95498784e-09] [-7.60700787e-10 -2.51376815e-27 2.95498784e-09] [ 5.73729698e-09 2.84943953e-27 -3.39171991e-10] [-5.73729698e-09 -2.84943953e-27 3.39171991e-10] [ 5.73729698e-09 2.84943953e-27 -3.39171991e-10] [-5.73729698e-09 -2.84943953e-27 3.39171991e-10] [ 2.56698201e-09 2.40442960e-27 -1.69061723e-09] [-2.56698201e-09 -2.40442960e-27 1.69061723e-09] [ 2.56698201e-09 2.40442960e-27 -1.69061723e-09] [-2.56698201e-09 -2.40442960e-27 1.69061723e-09] [-3.91268196e-10 2.02430296e-10 -7.16133754e-10] [ 3.91268196e-10 2.02430296e-10 7.16133754e-10] [-3.91268196e-10 2.02430296e-10 -7.16133754e-10] [ 3.91268196e-10 2.02430296e-10 7.16133754e-10] [ 3.91268196e-10 -2.02430296e-10 7.16133754e-10] [-3.91268196e-10 -2.02430296e-10 -7.16133754e-10] [ 3.91268196e-10 -2.02430296e-10 7.16133754e-10] [-3.91268196e-10 -2.02430296e-10 -7.16133754e-10] [ 6.40344128e-10 -4.97501079e-10 -1.79353482e-09] [-6.40344128e-10 -4.97501079e-10 1.79353482e-09] [ 6.40344128e-10 -4.97501079e-10 -1.79353482e-09] [-6.40344128e-10 -4.97501079e-10 1.79353482e-09] [-6.40344128e-10 4.97501079e-10 1.79353482e-09] [ 6.40344128e-10 4.97501079e-10 -1.79353482e-09] [-6.40344128e-10 4.97501079e-10 1.79353482e-09] [ 6.40344128e-10 4.97501079e-10 -1.79353482e-09] [-1.79914573e-09 -6.79416820e-10 -1.04366936e-09] [ 1.79914573e-09 -6.79416820e-10 1.04366936e-09] [-1.79914573e-09 -6.79416820e-10 -1.04366936e-09] [ 1.79914573e-09 -6.79416820e-10 1.04366936e-09] [ 1.79914573e-09 6.79416820e-10 1.04366936e-09] [-1.79914573e-09 6.79416820e-10 -1.04366936e-09] [ 1.79914573e-09 6.79416820e-10 1.04366936e-09] [-1.79914573e-09 6.79416820e-10 -1.04366936e-09] [ 1.53946460e-09 1.50394836e-10 -8.79414000e-10] [-1.53946460e-09 1.50394836e-10 8.79414000e-10] [ 1.53946460e-09 1.50394836e-10 -8.79414000e-10] [-1.53946460e-09 1.50394836e-10 8.79414000e-10] [-1.53946460e-09 -1.50394836e-10 8.79414000e-10] [ 1.53946460e-09 -1.50394836e-10 -8.79414000e-10] [-1.53946460e-09 -1.50394836e-10 8.79414000e-10] [ 1.53946460e-09 -1.50394836e-10 -8.79414000e-10]] stress = [ 2.23187975e-11 1.14449599e-11 -1.72572042e-11 8.00362584e-30 -1.71995344e-11 -9.58597854e-30] energy per atom = -1.505699462833222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0