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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 18:30:25 -90.260579 1.1236 BFGS: 1 18:30:25 -90.349175 1.1235 BFGS: 2 18:30:25 -90.612786 1.1228 BFGS: 3 18:30:25 -90.861302 1.1212 BFGS: 4 18:30:25 -91.096030 1.1190 BFGS: 5 18:30:26 -91.317831 1.1168 BFGS: 6 18:30:26 -91.527354 1.1139 BFGS: 7 18:30:26 -91.725188 1.1099 BFGS: 8 18:30:26 -91.911972 1.1049 BFGS: 9 18:30:26 -92.088452 1.1002 BFGS: 10 18:30:26 -92.255548 1.0956 BFGS: 11 18:30:26 -92.414378 1.0909 BFGS: 12 18:30:26 -92.566147 1.0860 BFGS: 13 18:30:26 -92.712134 1.0810 BFGS: 14 18:30:26 -92.853626 1.0760 BFGS: 15 18:30:26 -92.991821 1.0711 BFGS: 16 18:30:26 -93.127794 1.0663 BFGS: 17 18:30:26 -93.262416 1.0616 BFGS: 18 18:30:26 -93.396401 1.0570 BFGS: 19 18:30:26 -93.530304 1.0525 BFGS: 20 18:30:26 -93.664543 1.0482 BFGS: 21 18:30:26 -93.799404 1.0440 BFGS: 22 18:30:26 -93.935082 1.0400 BFGS: 23 18:30:27 -94.071706 1.0360 BFGS: 24 18:30:27 -94.209353 1.0323 BFGS: 25 18:30:27 -94.348055 1.0286 BFGS: 26 18:30:27 -94.487830 1.0250 BFGS: 27 18:30:27 -94.628654 1.0215 BFGS: 28 18:30:27 -94.770502 1.0181 BFGS: 29 18:30:27 -94.913342 1.0148 BFGS: 30 18:30:27 -95.057131 1.0115 BFGS: 31 18:30:27 -95.201824 1.0083 BFGS: 32 18:30:27 -95.347375 1.0052 BFGS: 33 18:30:27 -95.493745 1.0022 BFGS: 34 18:30:27 -95.640873 0.9991 BFGS: 35 18:30:27 -95.788709 0.9985 BFGS: 36 18:30:27 -95.937218 1.0121 BFGS: 37 18:30:27 -96.086356 1.0249 BFGS: 38 18:30:27 -96.236067 1.0369 BFGS: 39 18:30:27 -96.386312 1.0482 BFGS: 40 18:30:27 -96.537051 1.0589 BFGS: 41 18:30:28 -96.688245 1.0690 BFGS: 42 18:30:28 -96.839856 1.0784 BFGS: 43 18:30:28 -96.991850 1.0874 BFGS: 44 18:30:28 -97.144187 1.0957 BFGS: 45 18:30:28 -97.296836 1.1035 BFGS: 46 18:30:28 -97.449768 1.1110 BFGS: 47 18:30:28 -97.602947 1.1180 BFGS: 48 18:30:28 -97.756347 1.1245 BFGS: 49 18:30:28 -97.909940 1.1307 BFGS: 50 18:30:28 -98.063703 1.1364 BFGS: 51 18:30:28 -98.217600 1.1418 BFGS: 52 18:30:28 -98.371608 1.1468 BFGS: 53 18:30:28 -98.525712 1.1514 BFGS: 54 18:30:28 -98.679892 1.1557 BFGS: 55 18:30:28 -98.834126 1.1596 BFGS: 56 18:30:28 -98.988389 1.1632 BFGS: 57 18:30:28 -99.142665 1.1666 BFGS: 58 18:30:28 -99.296931 1.1697 BFGS: 59 18:30:29 -99.451189 1.1725 BFGS: 60 18:30:29 -99.605400 1.1749 BFGS: 61 18:30:29 -99.759558 1.1773 BFGS: 62 18:30:29 -99.913645 1.1793 BFGS: 63 18:30:29 -100.067652 1.1811 BFGS: 64 18:30:29 -100.221568 1.1827 BFGS: 65 18:30:29 -100.375380 1.1840 BFGS: 66 18:30:29 -100.529067 1.1851 BFGS: 67 18:30:29 -100.682625 1.1860 BFGS: 68 18:30:29 -100.836040 1.1867 BFGS: 69 18:30:29 -100.989308 1.1872 BFGS: 70 18:30:29 -101.142415 1.1875 BFGS: 71 18:30:29 -101.295359 1.1876 BFGS: 72 18:30:29 -101.448110 1.1875 BFGS: 73 18:30:29 -101.600667 1.1872 BFGS: 74 18:30:29 -101.753020 1.1868 BFGS: 75 18:30:29 -101.905163 1.1861 BFGS: 76 18:30:29 -102.057081 1.1853 BFGS: 77 18:30:30 -102.208771 1.1843 BFGS: 78 18:30:30 -102.360189 1.1832 BFGS: 79 18:30:30 -102.511313 1.1818 BFGS: 80 18:30:30 -102.662132 1.1803 BFGS: 81 18:30:30 -102.812645 1.1788 BFGS: 82 18:30:30 -102.962838 1.1770 BFGS: 83 18:30:30 -103.112705 1.1751 BFGS: 84 18:30:30 -103.262236 1.1730 BFGS: 85 18:30:30 -103.411432 1.1707 BFGS: 86 18:30:30 -103.560271 1.1683 BFGS: 87 18:30:30 -103.708756 1.1658 BFGS: 88 18:30:30 -103.856878 1.1631 BFGS: 89 18:30:30 -104.004627 1.1603 BFGS: 90 18:30:30 -104.151988 1.1573 BFGS: 91 18:30:30 -104.298961 1.1542 BFGS: 92 18:30:30 -104.445536 1.1510 BFGS: 93 18:30:30 -104.591714 1.1476 BFGS: 94 18:30:30 -104.737478 1.1442 BFGS: 95 18:30:31 -104.882835 1.1405 BFGS: 96 18:30:31 -105.027763 1.1367 BFGS: 97 18:30:31 -105.172267 1.1328 BFGS: 98 18:30:31 -105.316331 1.1288 BFGS: 99 18:30:31 -105.459957 1.1246 BFGS: 100 18:30:31 -105.603134 1.1204 BFGS: 101 18:30:31 -105.745856 1.1160 BFGS: 102 18:30:31 -105.888125 1.1115 BFGS: 103 18:30:31 -106.029930 1.1069 BFGS: 104 18:30:31 -106.171278 1.1022 BFGS: 105 18:30:31 -106.312155 1.0973 BFGS: 106 18:30:31 -106.452565 1.0923 BFGS: 107 18:30:31 -106.592502 1.0872 BFGS: 108 18:30:31 -106.731951 1.0820 BFGS: 109 18:30:31 -106.870917 1.0767 BFGS: 110 18:30:31 -107.009403 1.0713 BFGS: 111 18:30:31 -107.147409 1.0658 BFGS: 112 18:30:31 -107.284927 1.0601 BFGS: 113 18:30:32 -107.421957 1.0545 BFGS: 114 18:30:32 -107.558497 1.0486 BFGS: 115 18:30:32 -107.694544 1.0427 BFGS: 116 18:30:32 -107.830088 1.0366 BFGS: 117 18:30:32 -107.965138 1.0305 BFGS: 118 18:30:32 -108.099692 1.0243 BFGS: 119 18:30:32 -108.233744 1.0180 BFGS: 120 18:30:32 -108.367300 1.0115 BFGS: 121 18:30:32 -108.500361 1.0049 BFGS: 122 18:30:32 -108.632919 0.9983 BFGS: 123 18:30:32 -108.764971 0.9916 BFGS: 124 18:30:32 -108.896521 0.9847 BFGS: 125 18:30:32 -109.027567 0.9778 BFGS: 126 18:30:32 -109.158114 0.9708 BFGS: 127 18:30:32 -109.288155 0.9637 BFGS: 128 18:30:32 -109.417694 0.9565 BFGS: 129 18:30:32 -109.546732 0.9492 BFGS: 130 18:30:33 -109.675264 0.9418 BFGS: 131 18:30:33 -109.803298 0.9344 BFGS: 132 18:30:33 -109.930833 0.9268 BFGS: 133 18:30:33 -110.057867 0.9192 BFGS: 134 18:30:33 -110.184400 0.9115 BFGS: 135 18:30:33 -110.310430 0.9037 BFGS: 136 18:30:33 -110.435963 0.8959 BFGS: 137 18:30:33 -110.560990 0.8879 BFGS: 138 18:30:33 -110.685512 0.8799 BFGS: 139 18:30:33 -110.809541 0.8718 BFGS: 140 18:30:33 -110.933063 0.8637 BFGS: 141 18:30:33 -111.056081 0.8571 BFGS: 142 18:30:33 -111.178603 0.8595 BFGS: 143 18:30:33 -111.300632 0.8617 BFGS: 144 18:30:33 -111.422157 0.8639 BFGS: 145 18:30:33 -111.543193 0.8660 BFGS: 146 18:30:33 -111.663728 0.8680 BFGS: 147 18:30:34 -111.783764 0.8699 BFGS: 148 18:30:34 -111.903303 0.8717 BFGS: 149 18:30:34 -112.022339 0.8734 BFGS: 150 18:30:34 -112.140880 0.8751 BFGS: 151 18:30:34 -112.258927 0.8765 BFGS: 152 18:30:34 -112.376477 0.8780 BFGS: 153 18:30:34 -112.493528 0.8793 BFGS: 154 18:30:34 -112.610086 0.8806 BFGS: 155 18:30:34 -112.726142 0.8818 BFGS: 156 18:30:34 -112.841699 0.8829 BFGS: 157 18:30:34 -112.956765 0.8839 BFGS: 158 18:30:34 -113.071334 0.8849 BFGS: 159 18:30:34 -113.185416 0.8857 BFGS: 160 18:30:34 -113.299009 0.8865 BFGS: 161 18:30:34 -113.412105 0.8872 BFGS: 162 18:30:34 -113.524715 0.8879 BFGS: 163 18:30:34 -113.636836 0.8884 BFGS: 164 18:30:35 -113.748469 0.8889 BFGS: 165 18:30:35 -113.859610 0.8892 BFGS: 166 18:30:35 -113.970281 0.8895 BFGS: 167 18:30:35 -114.080455 0.8898 BFGS: 168 18:30:35 -114.190153 0.8899 BFGS: 169 18:30:35 -114.299366 0.8900 BFGS: 170 18:30:35 -114.408104 0.8900 BFGS: 171 18:30:35 -114.516361 0.8899 BFGS: 172 18:30:35 -114.624143 0.8898 BFGS: 173 18:30:35 -114.731448 0.8895 BFGS: 174 18:30:35 -114.838276 0.8892 BFGS: 175 18:30:35 -114.944633 0.8889 BFGS: 176 18:30:35 -115.050522 0.8884 BFGS: 177 18:30:35 -115.155954 0.8879 BFGS: 178 18:30:35 -115.260914 0.8873 BFGS: 179 18:30:35 -115.365419 0.8867 BFGS: 180 18:30:35 -115.469469 0.8859 BFGS: 181 18:30:36 -115.573071 0.8851 BFGS: 182 18:30:36 -115.676211 0.8843 BFGS: 183 18:30:36 -115.778904 0.8833 BFGS: 184 18:30:36 -115.881158 0.8823 BFGS: 185 18:30:36 -115.982967 0.8812 BFGS: 186 18:30:36 -116.084338 0.8801 BFGS: 187 18:30:36 -116.185276 0.8788 BFGS: 188 18:30:36 -116.285789 0.8775 BFGS: 189 18:30:36 -116.385876 0.8762 BFGS: 190 18:30:36 -116.485539 0.8747 BFGS: 191 18:30:36 -116.584780 0.8732 BFGS: 192 18:30:36 -116.683606 0.8716 BFGS: 193 18:30:36 -116.782022 0.8700 BFGS: 194 18:30:36 -116.880028 0.8683 BFGS: 195 18:30:36 -116.977633 0.8665 BFGS: 196 18:30:36 -117.074844 0.8646 BFGS: 197 18:30:36 -117.171653 0.8627 BFGS: 198 18:30:37 -117.268069 0.8606 BFGS: 199 18:30:37 -117.364100 0.8586 BFGS: 200 18:30:37 -117.459749 0.8564 BFGS: 201 18:30:37 -117.555020 0.8542 BFGS: 202 18:30:37 -117.649924 0.8520 BFGS: 203 18:30:37 -117.744456 0.8496 BFGS: 204 18:30:37 -117.838628 0.8471 BFGS: 205 18:30:37 -117.932439 0.8445 BFGS: 206 18:30:37 -118.025888 0.8418 BFGS: 207 18:30:37 -118.118976 0.8389 BFGS: 208 18:30:37 -118.211711 0.8360 BFGS: 209 18:30:37 -118.304094 0.8329 BFGS: 210 18:30:37 -118.396123 0.8298 BFGS: 211 18:30:37 -118.487812 0.8267 BFGS: 212 18:30:37 -118.579150 0.8233 BFGS: 213 18:30:37 -118.670150 0.8198 BFGS: 214 18:30:38 -118.760809 0.8161 BFGS: 215 18:30:38 -118.851126 0.8122 BFGS: 216 18:30:38 -118.941092 0.8083 BFGS: 217 18:30:38 -119.030722 0.8040 BFGS: 218 18:30:38 -119.119993 0.7996 BFGS: 219 18:30:38 -119.208911 0.7950 BFGS: 220 18:30:38 -119.297468 0.7901 BFGS: 221 18:30:38 -119.385658 0.7850 BFGS: 222 18:30:38 -119.473478 0.7796 BFGS: 223 18:30:38 -119.560900 0.7738 BFGS: 224 18:30:38 -119.647927 0.7676 BFGS: 225 18:30:38 -119.734541 0.7611 BFGS: 226 18:30:38 -119.820721 0.7541 BFGS: 227 18:30:38 -119.906450 0.7465 BFGS: 228 18:30:38 -119.991660 0.7385 BFGS: 229 18:30:38 -120.076244 0.7298 BFGS: 230 18:30:38 -120.160168 0.7204 BFGS: 231 18:30:39 -120.243410 0.7103 BFGS: 232 18:30:39 -120.325907 0.6993 BFGS: 233 18:30:39 -120.407617 0.6873 BFGS: 234 18:30:39 -120.488494 0.6742 BFGS: 235 18:30:39 -120.568450 0.6598 BFGS: 236 18:30:39 -120.647429 0.6441 BFGS: 237 18:30:39 -120.725347 0.6267 BFGS: 238 18:30:39 -120.802108 0.6075 BFGS: 239 18:30:39 -120.877616 0.5862 BFGS: 240 18:30:39 -120.951744 0.5627 BFGS: 241 18:30:39 -121.024372 0.5366 BFGS: 242 18:30:39 -121.095347 0.5076 BFGS: 243 18:30:39 -121.164520 0.4753 BFGS: 244 18:30:39 -121.231700 0.4394 BFGS: 245 18:30:39 -121.296721 0.3996 BFGS: 246 18:30:39 -121.359397 0.3553 BFGS: 247 18:30:40 -121.419517 0.3348 BFGS: 248 18:30:40 -121.476914 0.3249 BFGS: 249 18:30:40 -121.531413 0.3239 BFGS: 250 18:30:40 -121.582888 0.3256 BFGS: 251 18:30:40 -121.631260 0.3267 BFGS: 252 18:30:40 -121.676595 0.3267 BFGS: 253 18:30:40 -121.719109 0.3254 BFGS: 254 18:30:40 -121.759341 0.3226 BFGS: 255 18:30:40 -121.798330 0.3165 BFGS: 256 18:30:40 -121.838413 0.3088 BFGS: 257 18:30:40 -121.885604 0.3261 BFGS: 258 18:30:40 -121.930893 0.2460 BFGS: 259 18:30:40 -121.977014 0.2595 BFGS: 260 18:30:40 -122.008588 0.2453 BFGS: 261 18:30:40 -122.034842 0.2172 BFGS: 262 18:30:40 -122.057476 0.1956 BFGS: 263 18:30:41 -122.077151 0.2296 BFGS: 264 18:30:41 -122.094214 0.2469 BFGS: 265 18:30:41 -122.108898 0.2482 BFGS: 266 18:30:41 -122.121366 0.2325 BFGS: 267 18:30:41 -122.131757 0.1968 BFGS: 268 18:30:41 -122.140220 0.1316 BFGS: 269 18:30:41 -122.146098 0.0943 BFGS: 270 18:30:41 -122.150505 0.0930 BFGS: 271 18:30:41 -122.155572 0.1491 BFGS: 272 18:30:41 -122.159356 0.1823 BFGS: 273 18:30:41 -122.164146 0.1685 BFGS: 274 18:30:41 -122.169811 0.1115 BFGS: 275 18:30:41 -122.176062 0.0740 BFGS: 276 18:30:41 -122.180607 0.0750 BFGS: 277 18:30:41 -122.184006 0.0793 BFGS: 278 18:30:41 -122.187809 0.0795 BFGS: 279 18:30:42 -122.192563 0.0724 BFGS: 280 18:30:42 -122.196295 0.0602 BFGS: 281 18:30:42 -122.198683 0.0624 BFGS: 282 18:30:42 -122.199992 0.0684 BFGS: 283 18:30:42 -122.201735 0.0727 BFGS: 284 18:30:42 -122.204045 0.0733 BFGS: 285 18:30:42 -122.206350 0.0681 BFGS: 286 18:30:42 -122.207896 0.0603 BFGS: 287 18:30:42 -122.208946 0.0539 BFGS: 288 18:30:42 -122.209963 0.0489 BFGS: 289 18:30:42 -122.211026 0.0459 BFGS: 290 18:30:42 -122.211985 0.0450 BFGS: 291 18:30:42 -122.212894 0.0449 BFGS: 292 18:30:42 -122.213949 0.0436 BFGS: 293 18:30:42 -122.215135 0.0395 BFGS: 294 18:30:42 -122.216133 0.0375 BFGS: 295 18:30:43 -122.216839 0.0393 BFGS: 296 18:30:43 -122.217514 0.0405 BFGS: 297 18:30:43 -122.218493 0.0403 BFGS: 298 18:30:43 -122.219818 0.0503 BFGS: 299 18:30:43 -122.221211 0.0558 BFGS: 300 18:30:43 -122.222426 0.0488 BFGS: 301 18:30:43 -122.223628 0.0369 BFGS: 302 18:30:43 -122.225054 0.0360 BFGS: 303 18:30:43 -122.226595 0.0421 BFGS: 304 18:30:43 -122.227881 0.0446 BFGS: 305 18:30:43 -122.228815 0.0391 BFGS: 306 18:30:43 -122.229585 0.0299 BFGS: 307 18:30:43 -122.230269 0.0331 BFGS: 308 18:30:43 -122.230800 0.0283 BFGS: 309 18:30:43 -122.231214 0.0233 BFGS: 310 18:30:43 -122.231638 0.0228 BFGS: 311 18:30:44 -122.232105 0.0183 BFGS: 312 18:30:44 -122.232511 0.0183 BFGS: 313 18:30:44 -122.232781 0.0156 BFGS: 314 18:30:44 -122.232987 0.0151 BFGS: 315 18:30:44 -122.233213 0.0149 BFGS: 316 18:30:44 -122.233451 0.0141 BFGS: 317 18:30:44 -122.233630 0.0145 BFGS: 318 18:30:44 -122.233747 0.0139 BFGS: 319 18:30:44 -122.233839 0.0141 BFGS: 320 18:30:44 -122.233938 0.0138 BFGS: 321 18:30:44 -122.234027 0.0131 BFGS: 322 18:30:44 -122.234089 0.0123 BFGS: 323 18:30:44 -122.234129 0.0118 BFGS: 324 18:30:44 -122.234168 0.0117 BFGS: 325 18:30:44 -122.234218 0.0116 BFGS: 326 18:30:44 -122.234283 0.0126 BFGS: 327 18:30:44 -122.234358 0.0115 BFGS: 328 18:30:45 -122.234430 0.0107 BFGS: 329 18:30:45 -122.234490 0.0098 BFGS: 330 18:30:45 -122.234541 0.0089 BFGS: 331 18:30:45 -122.234591 0.0099 BFGS: 332 18:30:45 -122.234642 0.0079 BFGS: 333 18:30:45 -122.234689 0.0075 BFGS: 334 18:30:45 -122.234728 0.0069 BFGS: 335 18:30:45 -122.234761 0.0068 BFGS: 336 18:30:45 -122.234790 0.0067 BFGS: 337 18:30:45 -122.234816 0.0064 BFGS: 338 18:30:45 -122.234838 0.0061 BFGS: 339 18:30:45 -122.234856 0.0057 BFGS: 340 18:30:45 -122.234872 0.0056 BFGS: 341 18:30:45 -122.234887 0.0056 BFGS: 342 18:30:45 -122.234905 0.0057 BFGS: 343 18:30:46 -122.234930 0.0059 BFGS: 344 18:30:46 -122.234964 0.0059 BFGS: 345 18:30:46 -122.235000 0.0056 BFGS: 346 18:30:46 -122.235031 0.0052 BFGS: 347 18:30:46 -122.235058 0.0055 BFGS: 348 18:30:46 -122.235089 0.0059 BFGS: 349 18:30:46 -122.235136 0.0093 BFGS: 350 18:30:46 -122.235197 0.0118 BFGS: 351 18:30:46 -122.235259 0.0109 BFGS: 352 18:30:46 -122.235306 0.0078 BFGS: 353 18:30:46 -122.235344 0.0064 BFGS: 354 18:30:46 -122.235375 0.0085 BFGS: 355 18:30:46 -122.235408 0.0096 BFGS: 356 18:30:46 -122.235438 0.0070 BFGS: 357 18:30:46 -122.235460 0.0055 BFGS: 358 18:30:46 -122.235474 0.0037 BFGS: 359 18:30:47 -122.235483 0.0038 BFGS: 360 18:30:47 -122.235491 0.0034 BFGS: 361 18:30:47 -122.235498 0.0027 BFGS: 362 18:30:47 -122.235503 0.0019 BFGS: 363 18:30:47 -122.235506 0.0018 BFGS: 364 18:30:47 -122.235507 0.0018 BFGS: 365 18:30:47 -122.235508 0.0019 BFGS: 366 18:30:47 -122.235509 0.0018 BFGS: 367 18:30:47 -122.235510 0.0018 BFGS: 368 18:30:47 -122.235511 0.0018 BFGS: 369 18:30:47 -122.235512 0.0018 BFGS: 370 18:30:47 -122.235513 0.0017 BFGS: 371 18:30:47 -122.235514 0.0017 BFGS: 372 18:30:47 -122.235515 0.0017 BFGS: 373 18:30:48 -122.235516 0.0017 BFGS: 374 18:30:48 -122.235518 0.0017 BFGS: 375 18:30:48 -122.235519 0.0018 BFGS: 376 18:30:48 -122.235521 0.0020 BFGS: 377 18:30:48 -122.235523 0.0023 BFGS: 378 18:30:48 -122.235527 0.0021 BFGS: 379 18:30:48 -122.235530 0.0021 BFGS: 380 18:30:48 -122.235534 0.0024 BFGS: 381 18:30:48 -122.235537 0.0023 BFGS: 382 18:30:48 -122.235539 0.0018 BFGS: 383 18:30:48 -122.235542 0.0015 BFGS: 384 18:30:48 -122.235545 0.0023 BFGS: 385 18:30:48 -122.235547 0.0031 BFGS: 386 18:30:48 -122.235550 0.0029 BFGS: 387 18:30:49 -122.235552 0.0016 BFGS: 388 18:30:49 -122.235554 0.0015 BFGS: 389 18:30:49 -122.235556 0.0012 BFGS: 390 18:30:49 -122.235557 0.0015 BFGS: 391 18:30:49 -122.235559 0.0013 BFGS: 392 18:30:49 -122.235561 0.0016 BFGS: 393 18:30:49 -122.235563 0.0015 BFGS: 394 18:30:49 -122.235565 0.0015 BFGS: 395 18:30:49 -122.235566 0.0014 BFGS: 396 18:30:49 -122.235568 0.0013 BFGS: 397 18:30:49 -122.235569 0.0012 BFGS: 398 18:30:49 -122.235571 0.0014 BFGS: 399 18:30:49 -122.235572 0.0016 BFGS: 400 18:30:49 -122.235573 0.0014 BFGS: 401 18:30:49 -122.235574 0.0007 BFGS: 402 18:30:50 -122.235574 0.0005 BFGS: 403 18:30:50 -122.235575 0.0005 BFGS: 404 18:30:50 -122.235575 0.0005 BFGS: 405 18:30:50 -122.235575 0.0004 BFGS: 406 18:30:50 -122.235575 0.0005 BFGS: 407 18:30:50 -122.235575 0.0003 BFGS: 408 18:30:50 -122.235575 0.0001 BFGS: 409 18:30:50 -122.235575 0.0001 BFGS: 410 18:30:50 -122.235575 0.0001 BFGS: 411 18:30:50 -122.235575 0.0001 BFGS: 412 18:30:50 -122.235575 0.0001 BFGS: 413 18:30:50 -122.235575 0.0001 BFGS: 414 18:30:50 -122.235575 0.0000 BFGS: 415 18:30:50 -122.235575 0.0000 BFGS: 416 18:30:50 -122.235575 0.0000 BFGS: 417 18:30:51 -122.235575 0.0000 BFGS: 418 18:30:51 -122.235575 0.0000 BFGS: 419 18:30:51 -122.235575 0.0000 BFGS: 420 18:30:51 -122.235575 0.0000 BFGS: 421 18:30:51 -122.235575 0.0000 BFGS: 422 18:30:51 -122.235575 0.0000 BFGS: 423 18:30:51 -122.235575 0.0000 BFGS: 424 18:30:51 -122.235575 0.0000 BFGS: 425 18:30:51 -122.235575 0.0000 BFGS: 426 18:30:51 -122.235575 0.0000 BFGS: 427 18:30:51 -122.235575 0.0000 BFGS: 428 18:30:51 -122.235575 0.0000 BFGS: 429 18:30:51 -122.235575 0.0000 BFGS: 430 18:30:51 -122.235575 0.0000 BFGS: 431 18:30:52 -122.235575 0.0000 BFGS: 432 18:30:52 -122.235575 0.0000 BFGS: 433 18:30:52 -122.235575 0.0000 BFGS: 434 18:30:52 -122.235575 0.0000 BFGS: 435 18:30:52 -122.235575 0.0000 BFGS: 436 18:30:52 -122.235575 0.0000 BFGS: 437 18:30:52 -122.235575 0.0000 BFGS: 438 18:30:52 -122.235575 0.0000 BFGS: 439 18:30:52 -122.235575 0.0000 BFGS: 440 18:30:52 -122.235575 0.0000 BFGS: 441 18:30:52 -122.235575 0.0000 BFGS: 442 18:30:52 -122.235575 0.0000 BFGS: 443 18:30:52 -122.235575 0.0000 BFGS: 444 18:30:52 -122.235575 0.0000 BFGS: 445 18:30:53 -122.235575 0.0000 BFGS: 446 18:30:53 -122.235575 0.0000 BFGS: 447 18:30:53 -122.235575 0.0000 BFGS: 448 18:30:53 -122.235575 0.0000 BFGS: 449 18:30:53 -122.235575 0.0000 BFGS: 450 18:30:53 -122.235575 0.0000 BFGS: 451 18:30:53 -122.235575 0.0000 BFGS: 452 18:30:53 -122.235575 0.0000 BFGS: 453 18:30:53 -122.235575 0.0000 BFGS: 454 18:30:53 -122.235575 0.0000 BFGS: 455 18:30:53 -122.235575 0.0000 BFGS: 456 18:30:53 -122.235575 0.0000 BFGS: 457 18:30:53 -122.235575 0.0000 BFGS: 458 18:30:53 -122.235575 0.0000 BFGS: 459 18:30:53 -122.235575 0.0000 BFGS: 460 18:30:54 -122.235575 0.0000 BFGS: 461 18:30:54 -122.235575 0.0000 BFGS: 462 18:30:54 -122.235575 0.0000 BFGS: 463 18:30:54 -122.235575 0.0000 BFGS: 464 18:30:54 -122.235575 0.0000 BFGS: 465 18:30:54 -122.235575 0.0000 BFGS: 466 18:30:54 -122.235575 0.0000 BFGS: 467 18:30:54 -122.235575 0.0000 BFGS: 468 18:30:54 -122.235575 0.0000 BFGS: 469 18:30:54 -122.235575 0.0000 BFGS: 470 18:30:54 -122.235575 0.0000 BFGS: 471 18:30:54 -122.235575 0.0000 BFGS: 472 18:30:54 -122.235575 0.0000 BFGS: 473 18:30:54 -122.235575 0.0000 BFGS: 474 18:30:55 -122.235575 0.0000 BFGS: 475 18:30:55 -122.235575 0.0000 BFGS: 476 18:30:55 -122.235575 0.0000 BFGS: 477 18:30:55 -122.235575 0.0000 BFGS: 478 18:30:55 -122.235575 0.0000 BFGS: 479 18:30:55 -122.235575 0.0000 BFGS: 480 18:30:55 -122.235575 0.0000 BFGS: 481 18:30:55 -122.235575 0.0000 BFGS: 482 18:30:55 -122.235575 0.0000 BFGS: 483 18:30:55 -122.235575 0.0000 BFGS: 484 18:30:55 -122.235575 0.0000 BFGS: 485 18:30:55 -122.235575 0.0000 BFGS: 486 18:30:55 -122.235575 0.0000 BFGS: 487 18:30:55 -122.235575 0.0000 BFGS: 488 18:30:56 -122.235575 0.0000 BFGS: 489 18:30:56 -122.235575 0.0000 BFGS: 490 18:30:56 -122.235575 0.0000 BFGS: 491 18:30:56 -122.235575 0.0000 BFGS: 492 18:30:56 -122.235575 0.0000 BFGS: 493 18:30:56 -122.235575 0.0000 BFGS: 494 18:30:56 -122.235575 0.0000 BFGS: 495 18:30:56 -122.235575 0.0000 BFGS: 496 18:30:56 -122.235575 0.0000 BFGS: 497 18:30:56 -122.235575 0.0000 BFGS: 498 18:30:56 -122.235575 0.0000 BFGS: 499 18:30:56 -122.235575 0.0000 BFGS: 500 18:30:56 -122.235575 0.0000 BFGS: 501 18:30:56 -122.235575 0.0000 BFGS: 502 18:30:56 -122.235575 0.0000 BFGS: 503 18:30:56 -122.235575 0.0000 BFGS: 504 18:30:57 -122.235575 0.0000 BFGS: 505 18:30:57 -122.235575 0.0000 BFGS: 506 18:30:57 -122.235575 0.0000 BFGS: 507 18:30:57 -122.235575 0.0000 BFGS: 508 18:30:57 -122.235575 0.0000 BFGS: 509 18:30:57 -122.235575 0.0000 BFGS: 510 18:30:57 -122.235575 0.0000 Minimization converged after 510 steps. Maximum force component: 1.094583034192157e-08 eV/Angstrom Maximum stress component: 1.8292268745636155e-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 = [[8.20793633e-01 0.00000000e+00 8.23302324e-01] [1.79206367e-01 0.00000000e+00 1.76697676e-01] [3.20793633e-01 5.00000000e-01 8.23302324e-01] [6.79206367e-01 5.00000000e-01 1.76697676e-01] [8.41284185e-01 7.18581135e-34 2.47360920e-01] [1.58715815e-01 1.96472817e-33 7.52639080e-01] [3.41284185e-01 5.00000000e-01 2.47360920e-01] [6.58715815e-01 5.00000000e-01 7.52639080e-01] [6.41865558e-01 2.46240732e-34 7.87618467e-02] [3.58134442e-01 1.33060955e-33 9.21238153e-01] [1.41865558e-01 5.00000000e-01 7.87618467e-02] [8.58134442e-01 5.00000000e-01 9.21238153e-01] [8.73098040e-01 1.10191103e-33 5.99378223e-01] [1.26901960e-01 1.02134678e-33 4.00621777e-01] [3.73098040e-01 5.00000000e-01 5.99378223e-01] [6.26901960e-01 5.00000000e-01 4.00621777e-01] [9.65141418e-01 2.15704283e-34 2.13209343e-01] [3.48585820e-02 0.00000000e+00 7.86790657e-01] [4.65141418e-01 5.00000000e-01 2.13209343e-01] [5.34858582e-01 5.00000000e-01 7.86790657e-01] [5.15945092e-01 9.29087724e-35 1.04381344e-01] [4.84054908e-01 2.97308072e-33 8.95618656e-01] [1.59450923e-02 5.00000000e-01 1.04381344e-01] [9.84054908e-01 5.00000000e-01 8.95618656e-01] [5.58806662e-01 3.11861614e-34 4.52965378e-01] [4.41193338e-01 6.08130146e-34 5.47034622e-01] [5.88066622e-02 5.00000000e-01 4.52965378e-01] [9.41193338e-01 5.00000000e-01 5.47034622e-01] [9.94258795e-01 0.00000000e+00 4.03368362e-01] [5.74120547e-03 1.35140033e-33 5.96631638e-01] [4.94258795e-01 5.00000000e-01 4.03368362e-01] [5.05741205e-01 5.00000000e-01 5.96631638e-01] [7.86100365e-01 8.57619437e-34 4.73637302e-01] [2.13899635e-01 2.52607907e-33 5.26362698e-01] [2.86100365e-01 5.00000000e-01 4.73637302e-01] [7.13899635e-01 5.00000000e-01 5.26362698e-01] [6.94845905e-01 0.00000000e+00 8.52864295e-01] [3.05154095e-01 1.11100700e-34 1.47135705e-01] [1.94845905e-01 5.00000000e-01 8.52864295e-01] [8.05154095e-01 5.00000000e-01 1.47135705e-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] [9.23546315e-01 3.59680394e-33 9.04273668e-01] [7.64536848e-02 3.22257001e-34 9.57263319e-02] [4.23546315e-01 5.00000000e-01 9.04273668e-01] [5.76453685e-01 5.00000000e-01 9.57263319e-02] [5.16755001e-01 2.35455518e-33 6.72562202e-01] [4.83244999e-01 9.06997526e-34 3.27437798e-01] [1.67550009e-02 5.00000000e-01 6.72562202e-01] [9.83244999e-01 5.00000000e-01 3.27437798e-01] [6.71059687e-01 3.27454694e-34 4.64740572e-01] [3.28940313e-01 1.56970345e-33 5.35259428e-01] [1.71059687e-01 5.00000000e-01 4.64740572e-01] [8.28940313e-01 5.00000000e-01 5.35259428e-01] [6.52003317e-01 8.05642502e-34 2.88068482e-01] [3.47996683e-01 1.34100494e-33 7.11931518e-01] [1.52003317e-01 5.00000000e-01 2.88068482e-01] [8.47996683e-01 5.00000000e-01 7.11931518e-01] [5.93500757e-01 6.96490937e-34 7.66952842e-01] [4.06499243e-01 7.79654034e-34 2.33047158e-01] [9.35007570e-02 5.00000000e-01 7.66952842e-01] [9.06499243e-01 5.00000000e-01 2.33047158e-01] [6.85043401e-01 1.98032125e-33 6.42992646e-01] [3.14956599e-01 1.16168451e-33 3.57007354e-01] [1.85043401e-01 5.00000000e-01 6.42992646e-01] [8.14956599e-01 5.00000000e-01 3.57007354e-01] [7.43360674e-01 9.19991760e-34 1.62898662e-01] [2.56639326e-01 0.00000000e+00 8.37101338e-01] [2.43360674e-01 5.00000000e-01 1.62898662e-01] [7.56639326e-01 5.00000000e-01 8.37101338e-01] [8.32504643e-01 1.90203099e-34 3.11654032e-02] [1.67495357e-01 1.70484349e-33 9.68834597e-01] [3.32504643e-01 5.00000000e-01 3.11654032e-02] [6.67495357e-01 5.00000000e-01 9.68834597e-01] [9.28923394e-01 7.51280653e-01 7.43360228e-01] [7.10766065e-02 7.51280653e-01 2.56639772e-01] [4.28923394e-01 2.51280653e-01 7.43360228e-01] [5.71076606e-01 2.51280653e-01 2.56639772e-01] [7.10766065e-02 2.48719347e-01 2.56639772e-01] [9.28923394e-01 2.48719347e-01 7.43360228e-01] [5.71076606e-01 7.48719347e-01 2.56639772e-01] [4.28923394e-01 7.48719347e-01 7.43360228e-01] [7.66092166e-01 7.53562194e-01 6.74361353e-01] [2.33907834e-01 7.53562194e-01 3.25638647e-01] [2.66092166e-01 2.53562194e-01 6.74361353e-01] [7.33907834e-01 2.53562194e-01 3.25638647e-01] [2.33907834e-01 2.46437806e-01 3.25638647e-01] [7.66092166e-01 2.46437806e-01 6.74361353e-01] [7.33907834e-01 7.46437806e-01 3.25638647e-01] [2.66092166e-01 7.46437806e-01 6.74361353e-01] [8.95059708e-01 7.56789743e-01 4.00197846e-01] [1.04940292e-01 7.56789743e-01 5.99802154e-01] [3.95059708e-01 2.56789743e-01 4.00197846e-01] [6.04940292e-01 2.56789743e-01 5.99802154e-01] [1.04940292e-01 2.43210257e-01 5.99802154e-01] [8.95059708e-01 2.43210257e-01 4.00197846e-01] [6.04940292e-01 7.43210257e-01 5.99802154e-01] [3.95059708e-01 7.43210257e-01 4.00197846e-01] [9.12298152e-01 7.46323269e-01 7.10203186e-02] [8.77018483e-02 7.46323269e-01 9.28979681e-01] [4.12298152e-01 2.46323269e-01 7.10203186e-02] [5.87701848e-01 2.46323269e-01 9.28979681e-01] [8.77018483e-02 2.53676731e-01 9.28979681e-01] [9.12298152e-01 2.53676731e-01 7.10203186e-02] [5.87701848e-01 7.53676731e-01 9.28979681e-01] [4.12298152e-01 7.53676731e-01 7.10203186e-02]] cellpar = Cell([[22.84805071206268, -2.1030625322978854e-19, 0.03776480937807235], [-3.9904216454522834e-20, 4.631693659847154, -6.338220737165524e-20], [2.734642665525244, -2.0631245529800774e-19, 12.134518712641073]]) forces = [[-6.64846339e-09 2.07332986e-29 2.69857954e-09] [ 6.64846339e-09 -2.07332986e-29 -2.69857954e-09] [-6.64846339e-09 2.07332986e-29 2.69857954e-09] [ 6.64846339e-09 -2.07332986e-29 -2.69857954e-09] [ 2.76442743e-10 1.21559452e-28 -8.31007972e-09] [-2.76442743e-10 -1.21559452e-28 8.31007972e-09] [ 2.76442743e-10 1.21559452e-28 -8.31007972e-09] [-2.76442743e-10 -1.21559452e-28 8.31007972e-09] [-3.16632595e-09 4.58515034e-29 -1.12399714e-09] [ 3.16632595e-09 -4.58515034e-29 1.12399714e-09] [-3.16632595e-09 4.58515034e-29 -1.12399714e-09] [ 3.16632595e-09 -4.58515034e-29 1.12399714e-09] [ 6.42510222e-09 -7.08471445e-29 7.94564602e-10] [-6.42510222e-09 7.08471445e-29 -7.94564602e-10] [ 6.42510222e-09 -7.08471445e-29 7.94564602e-10] [-6.42510222e-09 7.08471445e-29 -7.94564602e-10] [ 4.12934621e-09 -1.59222400e-29 -1.47218678e-09] [-4.12934621e-09 1.59222400e-29 1.47218678e-09] [ 4.12934621e-09 -1.59222400e-29 -1.47218678e-09] [-4.12934621e-09 1.59222400e-29 1.47218678e-09] [-2.32126880e-09 1.84766658e-28 -1.09458303e-08] [ 2.32126880e-09 -1.84766658e-28 1.09458303e-08] [-2.32126880e-09 1.84766658e-28 -1.09458303e-08] [ 2.32126880e-09 -1.84766658e-28 1.09458303e-08] [ 1.21749244e-10 5.42536650e-31 -1.11172777e-10] [-1.21749244e-10 -5.42536650e-31 1.11172777e-10] [ 1.21749244e-10 5.42536650e-31 -1.11172777e-10] [-1.21749244e-10 -5.42536650e-31 1.11172777e-10] [-2.85264012e-09 -5.22509741e-30 2.10348150e-09] [ 2.85264012e-09 5.22509741e-30 -2.10348150e-09] [-2.85264012e-09 -5.22509741e-30 2.10348150e-09] [ 2.85264012e-09 5.22509741e-30 -2.10348150e-09] [ 4.27311977e-09 -2.02810724e-30 -2.49097874e-09] [-4.27311977e-09 2.02810724e-30 2.49097874e-09] [ 4.27311977e-09 -2.02810724e-30 -2.49097874e-09] [-4.27311977e-09 2.02810724e-30 2.49097874e-09] [-7.32429106e-09 7.75616580e-29 -6.91444293e-10] [ 7.32429106e-09 -7.75616580e-29 6.91444293e-10] [-7.32429106e-09 7.75616580e-29 -6.91444293e-10] [ 7.32429106e-09 -7.75616580e-29 6.91444293e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.25299175e-30 -3.65376205e-30 3.72389771e-33] [ 2.25299175e-30 1.82688103e-30 3.72389771e-33] [-2.25299175e-30 2.07377977e-50 -3.72389771e-33] [-2.25299175e-30 4.11048231e-30 -3.72389771e-33] [-5.07751937e-10 -3.44545306e-29 2.61935089e-09] [ 5.07751937e-10 3.44545306e-29 -2.61935089e-09] [-5.07751937e-10 -3.44545306e-29 2.61935089e-09] [ 5.07751937e-10 3.44545306e-29 -2.61935089e-09] [ 4.99932549e-10 -1.19201531e-29 4.90904152e-10] [-4.99932549e-10 1.19201531e-29 -4.90904152e-10] [ 4.99932549e-10 -1.19201531e-29 4.90904152e-10] [-4.99932549e-10 1.19201531e-29 -4.90904152e-10] [ 3.80888132e-10 -3.85833479e-30 1.65836062e-11] [-3.80888132e-10 3.74415473e-30 -1.65836062e-11] [ 3.80888132e-10 -3.74415473e-30 1.65836062e-11] [-3.80888132e-10 3.74415473e-30 -1.65836062e-11] [-1.95072493e-09 5.20840254e-29 -2.28861281e-09] [ 1.95072493e-09 -5.20840254e-29 2.28861281e-09] [-1.95072493e-09 5.20840254e-29 -2.28861281e-09] [ 1.95072493e-09 -5.20840254e-29 2.28861281e-09] [-1.32960881e-09 4.67546878e-30 5.04253024e-10] [ 1.32960881e-09 -4.67546878e-30 -5.04253024e-10] [-1.32960881e-09 4.67546878e-30 5.04253024e-10] [ 1.32960881e-09 -4.67546878e-30 -5.04253024e-10] [ 9.89671095e-10 -2.03427717e-29 7.53864855e-10] [-9.89671095e-10 2.03427717e-29 -7.53864855e-10] [ 9.89671095e-10 -2.03427717e-29 7.53864855e-10] [-9.89671095e-10 2.03427717e-29 -7.53864855e-10] [ 1.18155896e-09 1.83205131e-29 -1.95315307e-09] [-1.18155896e-09 -1.83205131e-29 1.95315307e-09] [ 1.18155896e-09 1.83205131e-29 -1.95315307e-09] [-1.18155896e-09 -1.83205131e-29 1.95315307e-09] [-2.75829396e-10 1.17317695e-29 -6.31342751e-10] [ 2.75829396e-10 -1.19601296e-29 6.31342751e-10] [-2.75829396e-10 1.19601296e-29 -6.31342751e-10] [ 2.75829396e-10 -1.19601296e-29 6.31342751e-10] [ 1.06922446e-09 -1.03075354e-09 7.38039631e-10] [-1.06922446e-09 -1.03075354e-09 -7.38039631e-10] [ 1.06922446e-09 -1.03075354e-09 7.38039631e-10] [-1.06922446e-09 -1.03075354e-09 -7.38039631e-10] [-1.06922446e-09 1.03075354e-09 -7.38039631e-10] [ 1.06922446e-09 1.03075354e-09 7.38039631e-10] [-1.06922446e-09 1.03075354e-09 -7.38039631e-10] [ 1.06922446e-09 1.03075354e-09 7.38039631e-10] [-1.11758554e-09 1.37706289e-09 7.84667640e-10] [ 1.11758554e-09 1.37706289e-09 -7.84667640e-10] [-1.11758554e-09 1.37706289e-09 7.84667640e-10] [ 1.11758554e-09 1.37706289e-09 -7.84667640e-10] [ 1.11758554e-09 -1.37706289e-09 -7.84667640e-10] [-1.11758554e-09 -1.37706289e-09 7.84667640e-10] [ 1.11758554e-09 -1.37706289e-09 -7.84667640e-10] [-1.11758554e-09 -1.37706289e-09 7.84667640e-10] [-2.07264459e-09 -5.43776357e-10 -7.76646570e-10] [ 2.07264459e-09 -5.43776357e-10 7.76646570e-10] [-2.07264459e-09 -5.43776357e-10 -7.76646570e-10] [ 2.07264459e-09 -5.43776357e-10 7.76646570e-10] [ 2.07264459e-09 5.43776357e-10 7.76646570e-10] [-2.07264459e-09 5.43776357e-10 -7.76646570e-10] [ 2.07264459e-09 5.43776357e-10 7.76646570e-10] [-2.07264459e-09 5.43776357e-10 -7.76646570e-10] [-1.85010571e-10 1.78833953e-09 2.44036454e-10] [ 1.85010571e-10 1.78833953e-09 -2.44036454e-10] [-1.85010571e-10 1.78833953e-09 2.44036454e-10] [ 1.85010571e-10 1.78833953e-09 -2.44036454e-10] [ 1.85010571e-10 -1.78833953e-09 -2.44036454e-10] [-1.85010571e-10 -1.78833953e-09 2.44036454e-10] [ 1.85010571e-10 -1.78833953e-09 -2.44036454e-10] [-1.85010571e-10 -1.78833953e-09 2.44036454e-10]] stress = [-1.35201281e-11 -4.60666485e-13 1.82922687e-11 -3.92425963e-32 -5.15800374e-12 -1.17790610e-31] energy per atom = -1.1112325028906846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0