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_JangKimLee_2018_ZnMg__MO_474962707676_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 19:05:39 -146.804028 0.637141 BFGS: 1 19:05:39 -146.846579 0.633234 BFGS: 2 19:05:39 -146.994374 0.615784 BFGS: 3 19:05:39 -147.066156 0.601793 BFGS: 4 19:05:40 -147.122326 0.589589 BFGS: 5 19:05:40 -147.183411 0.591555 BFGS: 6 19:05:40 -147.249973 0.675967 BFGS: 7 19:05:40 -147.319582 0.723608 BFGS: 8 19:05:40 -147.390004 0.744482 BFGS: 9 19:05:40 -147.459670 0.746213 BFGS: 10 19:05:40 -147.527635 0.734534 BFGS: 11 19:05:40 -147.593416 0.713629 BFGS: 12 19:05:40 -147.656832 0.686488 BFGS: 13 19:05:40 -147.717877 0.655231 BFGS: 14 19:05:40 -147.776642 0.621365 BFGS: 15 19:05:40 -147.833266 0.585972 BFGS: 16 19:05:40 -147.887909 0.549832 BFGS: 17 19:05:40 -147.940734 0.513516 BFGS: 18 19:05:40 -147.991901 0.477443 BFGS: 19 19:05:40 -148.041560 0.441921 BFGS: 20 19:05:40 -148.089849 0.423279 BFGS: 21 19:05:40 -148.136894 0.413232 BFGS: 22 19:05:40 -148.182806 0.403215 BFGS: 23 19:05:40 -148.227684 0.393226 BFGS: 24 19:05:40 -148.271614 0.392768 BFGS: 25 19:05:40 -148.314671 0.399700 BFGS: 26 19:05:40 -148.356916 0.405521 BFGS: 27 19:05:40 -148.398405 0.410273 BFGS: 28 19:05:40 -148.439180 0.414000 BFGS: 29 19:05:40 -148.479277 0.416742 BFGS: 30 19:05:40 -148.518725 0.418537 BFGS: 31 19:05:41 -148.557546 0.419422 BFGS: 32 19:05:41 -148.595755 0.419432 BFGS: 33 19:05:41 -148.633364 0.418601 BFGS: 34 19:05:41 -148.670379 0.416960 BFGS: 35 19:05:41 -148.706801 0.414540 BFGS: 36 19:05:41 -148.742630 0.411369 BFGS: 37 19:05:41 -148.777860 0.407475 BFGS: 38 19:05:41 -148.812484 0.402882 BFGS: 39 19:05:41 -148.846492 0.397616 BFGS: 40 19:05:41 -148.879872 0.391699 BFGS: 41 19:05:41 -148.912610 0.385153 BFGS: 42 19:05:41 -148.944688 0.377999 BFGS: 43 19:05:41 -148.976091 0.370253 BFGS: 44 19:05:41 -149.006798 0.361936 BFGS: 45 19:05:41 -149.036789 0.353061 BFGS: 46 19:05:41 -149.066044 0.343644 BFGS: 47 19:05:41 -149.094539 0.333698 BFGS: 48 19:05:41 -149.122250 0.323234 BFGS: 49 19:05:41 -149.149153 0.312261 BFGS: 50 19:05:41 -149.175221 0.300787 BFGS: 51 19:05:41 -149.200428 0.288817 BFGS: 52 19:05:41 -149.224745 0.276353 BFGS: 53 19:05:41 -149.248143 0.263397 BFGS: 54 19:05:41 -149.270591 0.249943 BFGS: 55 19:05:41 -149.292056 0.235986 BFGS: 56 19:05:41 -149.312504 0.221512 BFGS: 57 19:05:41 -149.331898 0.206502 BFGS: 58 19:05:41 -149.350201 0.190932 BFGS: 59 19:05:42 -149.367369 0.174762 BFGS: 60 19:05:42 -149.383357 0.157942 BFGS: 61 19:05:42 -149.398115 0.150007 BFGS: 62 19:05:42 -149.411588 0.143665 BFGS: 63 19:05:42 -149.423714 0.135744 BFGS: 64 19:05:42 -149.434422 0.125861 BFGS: 65 19:05:42 -149.443635 0.113339 BFGS: 66 19:05:42 -149.451271 0.096735 BFGS: 67 19:05:42 -149.457287 0.071558 BFGS: 68 19:05:42 -149.460529 0.058994 BFGS: 69 19:05:42 -149.466310 0.045517 BFGS: 70 19:05:42 -149.470385 0.040584 BFGS: 71 19:05:42 -149.472878 0.031526 BFGS: 72 19:05:42 -149.474167 0.027814 BFGS: 73 19:05:42 -149.474481 0.025333 BFGS: 74 19:05:42 -149.475400 0.024444 BFGS: 75 19:05:42 -149.476424 0.023705 BFGS: 76 19:05:42 -149.477562 0.024402 BFGS: 77 19:05:42 -149.478103 0.025370 BFGS: 78 19:05:42 -149.478353 0.025739 BFGS: 79 19:05:42 -149.478622 0.025746 BFGS: 80 19:05:42 -149.479145 0.025327 BFGS: 81 19:05:42 -149.479897 0.024324 BFGS: 82 19:05:42 -149.480592 0.023144 BFGS: 83 19:05:42 -149.480960 0.022521 BFGS: 84 19:05:42 -149.481151 0.022359 BFGS: 85 19:05:42 -149.481356 0.022328 BFGS: 86 19:05:42 -149.481647 0.022335 BFGS: 87 19:05:42 -149.481954 0.022315 BFGS: 88 19:05:42 -149.482197 0.023561 BFGS: 89 19:05:43 -149.482386 0.021923 BFGS: 90 19:05:43 -149.482583 0.021529 BFGS: 91 19:05:43 -149.482804 0.021032 BFGS: 92 19:05:43 -149.483013 0.020581 BFGS: 93 19:05:43 -149.483189 0.020283 BFGS: 94 19:05:43 -149.483354 0.020094 BFGS: 95 19:05:43 -149.483550 0.019906 BFGS: 96 19:05:43 -149.483819 0.019600 BFGS: 97 19:05:43 -149.484206 0.020162 BFGS: 98 19:05:43 -149.484733 0.020944 BFGS: 99 19:05:43 -149.485324 0.021401 BFGS: 100 19:05:43 -149.485849 0.023511 BFGS: 101 19:05:43 -149.486293 0.021785 BFGS: 102 19:05:43 -149.486797 0.023890 BFGS: 103 19:05:43 -149.487529 0.021710 BFGS: 104 19:05:43 -149.488469 0.023387 BFGS: 105 19:05:43 -149.489327 0.022085 BFGS: 106 19:05:43 -149.489902 0.023464 BFGS: 107 19:05:43 -149.490336 0.020984 BFGS: 108 19:05:43 -149.490799 0.014577 BFGS: 109 19:05:43 -149.491249 0.015702 BFGS: 110 19:05:43 -149.491563 0.015681 BFGS: 111 19:05:43 -149.491767 0.013714 BFGS: 112 19:05:43 -149.491960 0.013566 BFGS: 113 19:05:43 -149.492168 0.009896 BFGS: 114 19:05:43 -149.492325 0.008283 BFGS: 115 19:05:43 -149.492413 0.008550 BFGS: 116 19:05:43 -149.492476 0.007341 BFGS: 117 19:05:43 -149.492551 0.005761 BFGS: 118 19:05:44 -149.492622 0.006152 BFGS: 119 19:05:44 -149.492669 0.007912 BFGS: 120 19:05:44 -149.492699 0.007837 BFGS: 121 19:05:44 -149.492733 0.006200 BFGS: 122 19:05:44 -149.492775 0.004532 BFGS: 123 19:05:44 -149.492811 0.003653 BFGS: 124 19:05:44 -149.492829 0.003794 BFGS: 125 19:05:44 -149.492839 0.003587 BFGS: 126 19:05:44 -149.492850 0.003008 BFGS: 127 19:05:44 -149.492864 0.002579 BFGS: 128 19:05:44 -149.492875 0.002902 BFGS: 129 19:05:44 -149.492882 0.002668 BFGS: 130 19:05:44 -149.492887 0.002348 BFGS: 131 19:05:44 -149.492893 0.002177 BFGS: 132 19:05:44 -149.492899 0.002138 BFGS: 133 19:05:44 -149.492903 0.002144 BFGS: 134 19:05:44 -149.492905 0.002165 BFGS: 135 19:05:44 -149.492908 0.002179 BFGS: 136 19:05:44 -149.492911 0.002171 BFGS: 137 19:05:44 -149.492914 0.002131 BFGS: 138 19:05:44 -149.492915 0.002081 BFGS: 139 19:05:44 -149.492917 0.002036 BFGS: 140 19:05:44 -149.492919 0.001986 BFGS: 141 19:05:44 -149.492921 0.001940 BFGS: 142 19:05:44 -149.492923 0.001919 BFGS: 143 19:05:44 -149.492924 0.001921 BFGS: 144 19:05:44 -149.492926 0.001925 BFGS: 145 19:05:44 -149.492928 0.001914 BFGS: 146 19:05:44 -149.492930 0.001868 BFGS: 147 19:05:44 -149.492933 0.001785 BFGS: 148 19:05:45 -149.492935 0.001704 BFGS: 149 19:05:45 -149.492937 0.001644 BFGS: 150 19:05:45 -149.492938 0.001582 BFGS: 151 19:05:45 -149.492941 0.001516 BFGS: 152 19:05:45 -149.492943 0.001468 BFGS: 153 19:05:45 -149.492944 0.001449 BFGS: 154 19:05:45 -149.492945 0.001437 BFGS: 155 19:05:45 -149.492947 0.001408 BFGS: 156 19:05:45 -149.492950 0.001342 BFGS: 157 19:05:45 -149.492952 0.001645 BFGS: 158 19:05:45 -149.492955 0.001740 BFGS: 159 19:05:45 -149.492958 0.001381 BFGS: 160 19:05:45 -149.492961 0.001255 BFGS: 161 19:05:45 -149.492965 0.001240 BFGS: 162 19:05:45 -149.492968 0.001633 BFGS: 163 19:05:45 -149.492970 0.001709 BFGS: 164 19:05:45 -149.492972 0.001393 BFGS: 165 19:05:45 -149.492975 0.001287 BFGS: 166 19:05:45 -149.492978 0.001179 BFGS: 167 19:05:45 -149.492981 0.001208 BFGS: 168 19:05:45 -149.492982 0.001107 BFGS: 169 19:05:45 -149.492983 0.000780 BFGS: 170 19:05:45 -149.492984 0.000776 BFGS: 171 19:05:45 -149.492985 0.000644 BFGS: 172 19:05:45 -149.492985 0.000574 BFGS: 173 19:05:45 -149.492985 0.000558 BFGS: 174 19:05:45 -149.492986 0.000451 BFGS: 175 19:05:45 -149.492986 0.000309 BFGS: 176 19:05:45 -149.492986 0.000290 BFGS: 177 19:05:45 -149.492986 0.000347 BFGS: 178 19:05:45 -149.492986 0.000332 BFGS: 179 19:05:46 -149.492986 0.000279 BFGS: 180 19:05:46 -149.492986 0.000183 BFGS: 181 19:05:46 -149.492987 0.000171 BFGS: 182 19:05:46 -149.492987 0.000156 BFGS: 183 19:05:46 -149.492987 0.000140 BFGS: 184 19:05:46 -149.492987 0.000122 BFGS: 185 19:05:46 -149.492987 0.000080 BFGS: 186 19:05:46 -149.492987 0.000072 BFGS: 187 19:05:46 -149.492987 0.000063 BFGS: 188 19:05:46 -149.492987 0.000042 BFGS: 189 19:05:46 -149.492987 0.000025 BFGS: 190 19:05:46 -149.492987 0.000019 BFGS: 191 19:05:46 -149.492987 0.000014 BFGS: 192 19:05:46 -149.492987 0.000014 BFGS: 193 19:05:46 -149.492987 0.000013 BFGS: 194 19:05:46 -149.492987 0.000013 BFGS: 195 19:05:46 -149.492987 0.000014 BFGS: 196 19:05:46 -149.492987 0.000014 BFGS: 197 19:05:46 -149.492987 0.000013 BFGS: 198 19:05:46 -149.492987 0.000013 BFGS: 199 19:05:46 -149.492987 0.000013 BFGS: 200 19:05:46 -149.492987 0.000013 BFGS: 201 19:05:46 -149.492987 0.000013 BFGS: 202 19:05:46 -149.492987 0.000013 BFGS: 203 19:05:46 -149.492987 0.000013 BFGS: 204 19:05:46 -149.492987 0.000013 BFGS: 205 19:05:46 -149.492987 0.000012 BFGS: 206 19:05:46 -149.492987 0.000012 BFGS: 207 19:05:46 -149.492987 0.000011 BFGS: 208 19:05:46 -149.492987 0.000011 BFGS: 209 19:05:46 -149.492987 0.000012 BFGS: 210 19:05:47 -149.492987 0.000016 BFGS: 211 19:05:47 -149.492987 0.000018 BFGS: 212 19:05:47 -149.492987 0.000014 BFGS: 213 19:05:47 -149.492987 0.000013 BFGS: 214 19:05:47 -149.492987 0.000013 BFGS: 215 19:05:47 -149.492987 0.000014 BFGS: 216 19:05:47 -149.492987 0.000013 BFGS: 217 19:05:47 -149.492987 0.000010 BFGS: 218 19:05:47 -149.492987 0.000004 BFGS: 219 19:05:47 -149.492987 0.000004 BFGS: 220 19:05:47 -149.492987 0.000003 BFGS: 221 19:05:47 -149.492987 0.000003 BFGS: 222 19:05:47 -149.492987 0.000002 BFGS: 223 19:05:47 -149.492987 0.000002 BFGS: 224 19:05:47 -149.492987 0.000002 BFGS: 225 19:05:47 -149.492987 0.000001 BFGS: 226 19:05:47 -149.492987 0.000001 BFGS: 227 19:05:47 -149.492987 0.000001 BFGS: 228 19:05:47 -149.492987 0.000001 BFGS: 229 19:05:47 -149.492987 0.000001 BFGS: 230 19:05:47 -149.492987 0.000001 BFGS: 231 19:05:47 -149.492987 0.000001 BFGS: 232 19:05:47 -149.492987 0.000001 BFGS: 233 19:05:47 -149.492987 0.000001 BFGS: 234 19:05:47 -149.492987 0.000001 BFGS: 235 19:05:47 -149.492987 0.000001 BFGS: 236 19:05:47 -149.492987 0.000001 BFGS: 237 19:05:47 -149.492987 0.000001 BFGS: 238 19:05:47 -149.492987 0.000001 BFGS: 239 19:05:47 -149.492987 0.000001 BFGS: 240 19:05:47 -149.492987 0.000000 BFGS: 241 19:05:47 -149.492987 0.000000 BFGS: 242 19:05:48 -149.492987 0.000000 BFGS: 243 19:05:48 -149.492987 0.000000 BFGS: 244 19:05:48 -149.492987 0.000000 BFGS: 245 19:05:48 -149.492987 0.000000 BFGS: 246 19:05:48 -149.492987 0.000000 BFGS: 247 19:05:48 -149.492987 0.000000 BFGS: 248 19:05:48 -149.492987 0.000000 BFGS: 249 19:05:48 -149.492987 0.000000 BFGS: 250 19:05:48 -149.492987 0.000000 BFGS: 251 19:05:48 -149.492987 0.000000 BFGS: 252 19:05:48 -149.492987 0.000000 BFGS: 253 19:05:48 -149.492987 0.000000 BFGS: 254 19:05:48 -149.492987 0.000000 BFGS: 255 19:05:48 -149.492987 0.000000 BFGS: 256 19:05:48 -149.492987 0.000000 BFGS: 257 19:05:48 -149.492987 0.000000 BFGS: 258 19:05:48 -149.492987 0.000000 BFGS: 259 19:05:48 -149.492987 0.000000 BFGS: 260 19:05:48 -149.492987 0.000000 BFGS: 261 19:05:48 -149.492987 0.000000 BFGS: 262 19:05:48 -149.492987 0.000000 BFGS: 263 19:05:48 -149.492987 0.000000 BFGS: 264 19:05:48 -149.492987 0.000000 BFGS: 265 19:05:48 -149.492987 0.000000 BFGS: 266 19:05:48 -149.492987 0.000000 BFGS: 267 19:05:48 -149.492987 0.000000 BFGS: 268 19:05:48 -149.492987 0.000000 BFGS: 269 19:05:48 -149.492987 0.000000 BFGS: 270 19:05:48 -149.492987 0.000000 BFGS: 271 19:05:48 -149.492987 0.000000 BFGS: 272 19:05:48 -149.492987 0.000000 BFGS: 273 19:05:48 -149.492987 0.000000 BFGS: 274 19:05:49 -149.492987 0.000000 BFGS: 275 19:05:49 -149.492987 0.000000 BFGS: 276 19:05:49 -149.492987 0.000000 BFGS: 277 19:05:49 -149.492987 0.000000 BFGS: 278 19:05:49 -149.492987 0.000000 BFGS: 279 19:05:49 -149.492987 0.000000 BFGS: 280 19:05:49 -149.492987 0.000000 BFGS: 281 19:05:49 -149.492987 0.000000 BFGS: 282 19:05:49 -149.492987 0.000000 BFGS: 283 19:05:49 -149.492987 0.000000 BFGS: 284 19:05:49 -149.492987 0.000000 BFGS: 285 19:05:49 -149.492987 0.000000 BFGS: 286 19:05:49 -149.492987 0.000000 BFGS: 287 19:05:49 -149.492987 0.000000 BFGS: 288 19:05:49 -149.492987 0.000000 BFGS: 289 19:05:49 -149.492987 0.000000 BFGS: 290 19:05:49 -149.492987 0.000000 BFGS: 291 19:05:49 -149.492987 0.000000 BFGS: 292 19:05:49 -149.492987 0.000000 BFGS: 293 19:05:49 -149.492987 0.000000 BFGS: 294 19:05:49 -149.492987 0.000000 BFGS: 295 19:05:49 -149.492987 0.000000 BFGS: 296 19:05:49 -149.492987 0.000000 BFGS: 297 19:05:49 -149.492987 0.000000 BFGS: 298 19:05:49 -149.492987 0.000000 BFGS: 299 19:05:49 -149.492987 0.000000 BFGS: 300 19:05:49 -149.492987 0.000000 BFGS: 301 19:05:49 -149.492987 0.000000 BFGS: 302 19:05:49 -149.492987 0.000000 BFGS: 303 19:05:49 -149.492987 0.000000 BFGS: 304 19:05:49 -149.492987 0.000000 BFGS: 305 19:05:50 -149.492987 0.000000 BFGS: 306 19:05:50 -149.492987 0.000000 BFGS: 307 19:05:50 -149.492987 0.000000 BFGS: 308 19:05:50 -149.492987 0.000000 BFGS: 309 19:05:50 -149.492987 0.000000 BFGS: 310 19:05:50 -149.492987 0.000000 BFGS: 311 19:05:50 -149.492987 0.000000 BFGS: 312 19:05:50 -149.492987 0.000000 BFGS: 313 19:05:50 -149.492987 0.000000 BFGS: 314 19:05:50 -149.492987 0.000000 BFGS: 315 19:05:50 -149.492987 0.000000 BFGS: 316 19:05:50 -149.492987 0.000000 BFGS: 317 19:05:50 -149.492987 0.000000 BFGS: 318 19:05:50 -149.492987 0.000000 BFGS: 319 19:05:50 -149.492987 0.000000 BFGS: 320 19:05:50 -149.492987 0.000000 BFGS: 321 19:05:50 -149.492987 0.000000 BFGS: 322 19:05:50 -149.492987 0.000000 BFGS: 323 19:05:50 -149.492987 0.000000 BFGS: 324 19:05:50 -149.492987 0.000000 BFGS: 325 19:05:50 -149.492987 0.000000 BFGS: 326 19:05:50 -149.492987 0.000000 BFGS: 327 19:05:50 -149.492987 0.000000 BFGS: 328 19:05:50 -149.492987 0.000000 BFGS: 329 19:05:50 -149.492987 0.000000 BFGS: 330 19:05:50 -149.492987 0.000000 BFGS: 331 19:05:50 -149.492987 0.000000 BFGS: 332 19:05:50 -149.492987 0.000000 BFGS: 333 19:05:50 -149.492987 0.000000 BFGS: 334 19:05:50 -149.492987 0.000000 BFGS: 335 19:05:50 -149.492987 0.000000 BFGS: 336 19:05:50 -149.492987 0.000000 BFGS: 337 19:05:51 -149.492987 0.000000 BFGS: 338 19:05:51 -149.492987 0.000000 BFGS: 339 19:05:51 -149.492987 0.000000 BFGS: 340 19:05:51 -149.492987 0.000000 BFGS: 341 19:05:51 -149.492987 0.000000 BFGS: 342 19:05:51 -149.492987 0.000000 BFGS: 343 19:05:51 -149.492987 0.000000 BFGS: 344 19:05:51 -149.492987 0.000000 Minimization converged after 344 steps. Maximum force component: 9.696866413349062e-09 eV/Angstrom Maximum stress component: 1.4290072924967807e-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 = [[8.23152598e-01 0.00000000e+00 8.22288078e-01] [1.76847402e-01 0.00000000e+00 1.77711922e-01] [3.23152598e-01 5.00000000e-01 8.22288078e-01] [6.76847402e-01 5.00000000e-01 1.77711922e-01] [8.38715668e-01 0.00000000e+00 2.46648590e-01] [1.61284332e-01 0.00000000e+00 7.53351410e-01] [3.38715668e-01 5.00000000e-01 2.46648590e-01] [6.61284332e-01 5.00000000e-01 7.53351410e-01] [6.41263086e-01 6.34793520e-33 7.82754857e-02] [3.58736914e-01 0.00000000e+00 9.21724514e-01] [1.41263086e-01 5.00000000e-01 7.82754857e-02] [8.58736914e-01 5.00000000e-01 9.21724514e-01] [8.78546299e-01 8.07919026e-33 5.94707031e-01] [1.21453701e-01 0.00000000e+00 4.05292969e-01] [3.78546299e-01 5.00000000e-01 5.94707031e-01] [6.21453701e-01 5.00000000e-01 4.05292969e-01] [9.64774253e-01 3.46251011e-33 2.14410574e-01] [3.52257472e-02 0.00000000e+00 7.85589426e-01] [4.64774253e-01 5.00000000e-01 2.14410574e-01] [5.35225747e-01 5.00000000e-01 7.85589426e-01] [5.15026523e-01 3.60678136e-34 1.03516035e-01] [4.84973477e-01 0.00000000e+00 8.96483965e-01] [1.50265226e-02 5.00000000e-01 1.03516035e-01] [9.84973477e-01 5.00000000e-01 8.96483965e-01] [5.56916862e-01 0.00000000e+00 4.55519663e-01] [4.43083138e-01 0.00000000e+00 5.44480337e-01] [5.69168619e-02 5.00000000e-01 4.55519663e-01] [9.43083138e-01 5.00000000e-01 5.44480337e-01] [9.91099915e-01 0.00000000e+00 4.08864343e-01] [8.90008472e-03 0.00000000e+00 5.91135657e-01] [4.91099915e-01 5.00000000e-01 4.08864343e-01] [5.08900085e-01 5.00000000e-01 5.91135657e-01] [7.85943099e-01 0.00000000e+00 4.74024928e-01] [2.14056901e-01 0.00000000e+00 5.25975072e-01] [2.85943099e-01 5.00000000e-01 4.74024928e-01] [7.14056901e-01 5.00000000e-01 5.25975072e-01] [6.96647293e-01 1.15417004e-32 8.52284254e-01] [3.03352707e-01 2.45261133e-33 1.47715746e-01] [1.96647293e-01 5.00000000e-01 8.52284254e-01] [8.03352707e-01 5.00000000e-01 1.47715746e-01] [1.15211399e-16 2.05021784e-48 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] [9.22620152e-01 0.00000000e+00 9.05788075e-01] [7.73798481e-02 0.00000000e+00 9.42119249e-02] [4.22620152e-01 5.00000000e-01 9.05788075e-01] [5.77379848e-01 5.00000000e-01 9.42119249e-02] [5.19413450e-01 2.88542509e-33 6.78271852e-01] [4.80586550e-01 0.00000000e+00 3.21728148e-01] [1.94134499e-02 5.00000000e-01 6.78271852e-01] [9.80586550e-01 5.00000000e-01 3.21728148e-01] [6.69520664e-01 0.00000000e+00 4.64924371e-01] [3.30479336e-01 0.00000000e+00 5.35075629e-01] [1.69520664e-01 5.00000000e-01 4.64924371e-01] [8.30479336e-01 5.00000000e-01 5.35075629e-01] [6.48779691e-01 4.61668015e-33 2.90137088e-01] [3.51220309e-01 0.00000000e+00 7.09862912e-01] [1.48779691e-01 5.00000000e-01 2.90137088e-01] [8.51220309e-01 5.00000000e-01 7.09862912e-01] [5.97796536e-01 0.00000000e+00 7.68628141e-01] [4.02203464e-01 5.19376517e-33 2.31371859e-01] [9.77965362e-02 5.00000000e-01 7.68628141e-01] [9.02203464e-01 5.00000000e-01 2.31371859e-01] [6.88840654e-01 1.84667206e-32 6.39876540e-01] [3.11159346e-01 0.00000000e+00 3.60123460e-01] [1.88840654e-01 5.00000000e-01 6.39876540e-01] [8.11159346e-01 5.00000000e-01 3.60123460e-01] [7.40249207e-01 0.00000000e+00 1.62922768e-01] [2.59750793e-01 0.00000000e+00 8.37077232e-01] [2.40249207e-01 5.00000000e-01 1.62922768e-01] [7.59750793e-01 5.00000000e-01 8.37077232e-01] [8.31448956e-01 1.13252935e-32 3.43775408e-02] [1.68551044e-01 0.00000000e+00 9.65622459e-01] [3.31448956e-01 5.00000000e-01 3.43775408e-02] [6.68551044e-01 5.00000000e-01 9.65622459e-01] [9.31307404e-01 7.51216262e-01 7.45301412e-01] [6.86925963e-02 7.51216262e-01 2.54698588e-01] [4.31307404e-01 2.51216262e-01 7.45301412e-01] [5.68692596e-01 2.51216262e-01 2.54698588e-01] [6.86925963e-02 2.48783738e-01 2.54698588e-01] [9.31307404e-01 2.48783738e-01 7.45301412e-01] [5.68692596e-01 7.48783738e-01 2.54698588e-01] [4.31307404e-01 7.48783738e-01 7.45301412e-01] [7.68745901e-01 7.53813009e-01 6.75038871e-01] [2.31254099e-01 7.53813009e-01 3.24961129e-01] [2.68745901e-01 2.53813009e-01 6.75038871e-01] [7.31254099e-01 2.53813009e-01 3.24961129e-01] [2.31254099e-01 2.46186991e-01 3.24961129e-01] [7.68745901e-01 2.46186991e-01 6.75038871e-01] [7.31254099e-01 7.46186991e-01 3.24961129e-01] [2.68745901e-01 7.46186991e-01 6.75038871e-01] [8.92496195e-01 7.57053628e-01 3.95214996e-01] [1.07503805e-01 7.57053628e-01 6.04785004e-01] [3.92496195e-01 2.57053628e-01 3.95214996e-01] [6.07503805e-01 2.57053628e-01 6.04785004e-01] [1.07503805e-01 2.42946372e-01 6.04785004e-01] [8.92496195e-01 2.42946372e-01 3.95214996e-01] [6.07503805e-01 7.42946372e-01 6.04785004e-01] [3.92496195e-01 7.42946372e-01 3.95214996e-01] [9.11979449e-01 7.46241886e-01 7.07201307e-02] [8.80205507e-02 7.46241886e-01 9.29279869e-01] [4.11979449e-01 2.46241886e-01 7.07201307e-02] [5.88020551e-01 2.46241886e-01 9.29279869e-01] [8.80205507e-02 2.53758114e-01 9.29279869e-01] [9.11979449e-01 2.53758114e-01 7.07201307e-02] [5.88020551e-01 7.53758114e-01 9.29279869e-01] [4.11979449e-01 7.53758114e-01 7.07201307e-02]] cellpar = Cell([[26.355235059100558, 2.5095004419945452e-17, 0.1686330018469085], [5.147185856907835e-18, 5.339746853757438, 1.2272329653041132e-17], [3.2218008889188283, 3.567482093053505e-17, 14.119790929959194]]) forces = [[ 3.29780200e-09 -4.96488710e-27 -3.48346941e-09] [-3.29780200e-09 4.96488710e-27 3.48346941e-09] [ 3.29780200e-09 -4.96488710e-27 -3.48346941e-09] [-3.29780200e-09 4.96488710e-27 3.48346941e-09] [-4.78775340e-09 6.97515512e-27 4.95661147e-09] [ 4.78775340e-09 -6.97513866e-27 -4.95661147e-09] [-4.78775340e-09 6.97515512e-27 4.95661147e-09] [ 4.78775340e-09 -6.97515512e-27 -4.95661147e-09] [-2.36843460e-09 -5.94450232e-27 -1.61040203e-09] [ 2.36843460e-09 5.94450232e-27 1.61040203e-09] [-2.36843460e-09 -5.94450232e-27 -1.61040203e-09] [ 2.36843460e-09 5.94450232e-27 1.61040203e-09] [ 2.92610380e-09 -6.90045410e-27 -4.16974384e-09] [-2.92610380e-09 6.90045410e-27 4.16974384e-09] [ 2.92610380e-09 -6.90045410e-27 -4.16974384e-09] [-2.92610380e-09 6.90045410e-27 4.16974384e-09] [-5.99297551e-09 -2.17369766e-27 1.48918508e-09] [ 5.99297551e-09 2.17369766e-27 -1.48918508e-09] [-5.99297551e-09 -2.17369766e-27 1.48918508e-09] [ 5.99297551e-09 2.17369766e-27 -1.48918508e-09] [-5.03342533e-09 -8.35927810e-27 -1.57436304e-09] [ 5.03342533e-09 8.35927810e-27 1.57436304e-09] [-5.03342533e-09 -8.35927810e-27 -1.57436304e-09] [ 5.03342533e-09 8.35927810e-27 1.57436304e-09] [-2.79617708e-10 -2.85071579e-27 -1.11930353e-09] [ 2.79617708e-10 2.85071579e-27 1.11930353e-09] [-2.79617708e-10 -2.85071579e-27 -1.11930353e-09] [ 2.79617708e-10 2.85071579e-27 1.11930353e-09] [ 6.65685265e-09 -2.28120570e-27 -3.68455226e-09] [-6.65685265e-09 2.28120570e-27 3.68455226e-09] [ 6.65685265e-09 -2.28120570e-27 -3.68455226e-09] [-6.65685265e-09 2.28120570e-27 3.68455226e-09] [-2.95403813e-09 2.28933424e-27 2.18723552e-09] [ 2.95403813e-09 -2.28933424e-27 -2.18723552e-09] [-2.95403813e-09 2.28933424e-27 2.18723552e-09] [ 2.95403813e-09 -2.28933424e-27 -2.18723552e-09] [ 1.21215300e-09 5.48427986e-27 1.88006974e-09] [-1.21215300e-09 -5.48427986e-27 -1.88006974e-09] [ 1.21215300e-09 5.48427986e-27 1.88006974e-09] [-1.21215300e-09 -5.48427986e-27 -1.88006974e-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] [-2.03020685e-48 -2.10615877e-30 -4.84058054e-48] [ 1.93480160e-30 -2.10615877e-30 2.79295201e-30] [-6.35388191e-31 -7.03561788e-48 -2.78463776e-30] [ 7.12118032e-09 1.17391709e-26 2.18960321e-09] [-7.12118032e-09 -1.17391709e-26 -2.18960321e-09] [ 7.12118032e-09 1.17391709e-26 2.18960321e-09] [-7.12118032e-09 -1.17391709e-26 -2.18960321e-09] [-3.30754579e-09 -4.18522061e-27 -4.69053050e-10] [ 3.30754579e-09 4.18522061e-27 4.69053050e-10] [-3.30754579e-09 -4.18523706e-27 -4.69053050e-10] [ 3.30754579e-09 4.18522061e-27 4.69053050e-10] [-7.45549048e-10 1.09176061e-27 7.74260434e-10] [ 7.45549048e-10 -1.09176061e-27 -7.74260434e-10] [-7.45549048e-10 1.09176061e-27 7.74260434e-10] [ 7.45549048e-10 -1.09176061e-27 -7.74260434e-10] [-2.34568542e-09 -1.64974375e-26 -6.18268610e-09] [ 2.34568542e-09 1.64974704e-26 6.18268610e-09] [-2.34568542e-09 -1.64974416e-26 -6.18268610e-09] [ 2.34568542e-09 1.64974704e-26 6.18268610e-09] [-9.12063803e-09 -6.03238764e-27 1.08841202e-09] [ 9.12063803e-09 6.03238764e-27 -1.08841202e-09] [-9.12063803e-09 -6.03238764e-27 1.08841202e-09] [ 9.12063803e-09 6.03238764e-27 -1.08841202e-09] [-1.13006570e-09 2.13665961e-26 9.69686641e-09] [ 1.13006570e-09 -2.13665756e-26 -9.69686641e-09] [-1.13006570e-09 2.13665756e-26 9.69686641e-09] [ 1.13006570e-09 -2.13665756e-26 -9.69686641e-09] [ 5.15865883e-09 4.34614381e-28 -1.90296999e-09] [-5.15865883e-09 -4.34663744e-28 1.90296999e-09] [ 5.15865883e-09 4.34630835e-28 -1.90296999e-09] [-5.15865883e-09 -4.34663744e-28 1.90296999e-09] [ 6.30575375e-10 -1.36215632e-26 -6.14549816e-09] [-6.30575375e-10 1.36215467e-26 6.14549816e-09] [ 6.30575375e-10 -1.36215632e-26 -6.14549816e-09] [-6.30575375e-10 1.36215632e-26 6.14549816e-09] [ 2.24321361e-09 -2.89855613e-10 3.59752330e-09] [-2.24321361e-09 -2.89855613e-10 -3.59752330e-09] [ 2.24321361e-09 -2.89855613e-10 3.59752330e-09] [-2.24321361e-09 -2.89855613e-10 -3.59752330e-09] [-2.24321361e-09 2.89855613e-10 -3.59752330e-09] [ 2.24321361e-09 2.89855613e-10 3.59752330e-09] [-2.24321361e-09 2.89855613e-10 -3.59752330e-09] [ 2.24321361e-09 2.89855613e-10 3.59752330e-09] [ 4.06200659e-09 5.49326811e-10 5.39068184e-11] [-4.06200659e-09 5.49326811e-10 -5.39068184e-11] [ 4.06200659e-09 5.49326811e-10 5.39068184e-11] [-4.06200659e-09 5.49326811e-10 -5.39068184e-11] [-4.06200659e-09 -5.49326811e-10 -5.39068184e-11] [ 4.06200659e-09 -5.49326811e-10 5.39068184e-11] [-4.06200659e-09 -5.49326811e-10 -5.39068184e-11] [ 4.06200659e-09 -5.49326811e-10 5.39068184e-11] [ 2.79531547e-09 -1.64621861e-10 -3.15801945e-10] [-2.79531547e-09 -1.64621861e-10 3.15801945e-10] [ 2.79531547e-09 -1.64621861e-10 -3.15801945e-10] [-2.79531547e-09 -1.64621861e-10 3.15801945e-10] [-2.79531547e-09 1.64621861e-10 3.15801945e-10] [ 2.79531547e-09 1.64621861e-10 -3.15801945e-10] [-2.79531547e-09 1.64621861e-10 3.15801945e-10] [ 2.79531547e-09 1.64621861e-10 -3.15801945e-10] [-2.22007455e-09 6.48740071e-10 2.58468046e-09] [ 2.22007455e-09 6.48740071e-10 -2.58468046e-09] [-2.22007455e-09 6.48740071e-10 2.58468046e-09] [ 2.22007455e-09 6.48740071e-10 -2.58468046e-09] [ 2.22007455e-09 -6.48740071e-10 -2.58468046e-09] [-2.22007455e-09 -6.48740071e-10 2.58468046e-09] [ 2.22007455e-09 -6.48740071e-10 -2.58468046e-09] [-2.22007455e-09 -6.48740071e-10 2.58468046e-09]] stress = [ 4.22590722e-12 4.25427569e-12 -1.42900729e-11 -6.60712124e-30 7.38794743e-12 -4.18214910e-30] energy per atom = -1.359027151532892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0