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 16:44:49 -90.260579 1.123562 BFGS: 1 16:44:50 -90.349175 1.123486 BFGS: 2 16:44:50 -90.612786 1.122782 BFGS: 3 16:44:51 -90.861302 1.121246 BFGS: 4 16:44:51 -91.096030 1.119023 BFGS: 5 16:44:52 -91.317831 1.116826 BFGS: 6 16:44:52 -91.527354 1.113864 BFGS: 7 16:44:53 -91.725188 1.109870 BFGS: 8 16:44:54 -91.911972 1.104878 BFGS: 9 16:44:55 -92.088452 1.100223 BFGS: 10 16:44:55 -92.255548 1.095640 BFGS: 11 16:44:57 -92.414378 1.090895 BFGS: 12 16:44:58 -92.566147 1.085973 BFGS: 13 16:44:59 -92.712134 1.080989 BFGS: 14 16:45:00 -92.853626 1.076013 BFGS: 15 16:45:01 -92.991821 1.071107 BFGS: 16 16:45:02 -93.127794 1.066321 BFGS: 17 16:45:02 -93.262416 1.061617 BFGS: 18 16:45:02 -93.396401 1.057020 BFGS: 19 16:45:02 -93.530304 1.052541 BFGS: 20 16:45:03 -93.664543 1.048242 BFGS: 21 16:45:03 -93.799404 1.044042 BFGS: 22 16:45:04 -93.935082 1.039967 BFGS: 23 16:45:04 -94.071706 1.036031 BFGS: 24 16:45:05 -94.209353 1.032302 BFGS: 25 16:45:06 -94.348055 1.028584 BFGS: 26 16:45:07 -94.487830 1.024979 BFGS: 27 16:45:08 -94.628654 1.021476 BFGS: 28 16:45:10 -94.770502 1.018089 BFGS: 29 16:45:12 -94.913342 1.014812 BFGS: 30 16:45:13 -95.057131 1.011518 BFGS: 31 16:45:14 -95.201824 1.008307 BFGS: 32 16:45:15 -95.347375 1.005177 BFGS: 33 16:45:16 -95.493745 1.002165 BFGS: 34 16:45:16 -95.640873 0.999094 BFGS: 35 16:45:17 -95.788709 0.998495 BFGS: 36 16:45:18 -95.937218 1.012126 BFGS: 37 16:45:18 -96.086356 1.024863 BFGS: 38 16:45:19 -96.236067 1.036924 BFGS: 39 16:45:20 -96.386312 1.048177 BFGS: 40 16:45:20 -96.537051 1.058881 BFGS: 41 16:45:20 -96.688245 1.068958 BFGS: 42 16:45:20 -96.839856 1.078443 BFGS: 43 16:45:21 -96.991850 1.087350 BFGS: 44 16:45:22 -97.144187 1.095650 BFGS: 45 16:45:23 -97.296836 1.103537 BFGS: 46 16:45:24 -97.449768 1.110980 BFGS: 47 16:45:25 -97.602947 1.117963 BFGS: 48 16:45:26 -97.756347 1.124508 BFGS: 49 16:45:27 -97.909940 1.130719 BFGS: 50 16:45:28 -98.063703 1.136442 BFGS: 51 16:45:28 -98.217600 1.141783 BFGS: 52 16:45:28 -98.371608 1.146753 BFGS: 53 16:45:29 -98.525712 1.151363 BFGS: 54 16:45:30 -98.679892 1.155666 BFGS: 55 16:45:30 -98.834126 1.159643 BFGS: 56 16:45:30 -98.988389 1.163197 BFGS: 57 16:45:31 -99.142665 1.166592 BFGS: 58 16:45:31 -99.296931 1.169697 BFGS: 59 16:45:32 -99.451189 1.172499 BFGS: 60 16:45:32 -99.605400 1.174942 BFGS: 61 16:45:33 -99.759558 1.177258 BFGS: 62 16:45:33 -99.913645 1.179309 BFGS: 63 16:45:33 -100.067652 1.181110 BFGS: 64 16:45:34 -100.221568 1.182661 BFGS: 65 16:45:35 -100.375380 1.183991 BFGS: 66 16:45:35 -100.529067 1.185097 BFGS: 67 16:45:35 -100.682625 1.186032 BFGS: 68 16:45:35 -100.836040 1.186705 BFGS: 69 16:45:35 -100.989308 1.187172 BFGS: 70 16:45:36 -101.142415 1.187542 BFGS: 71 16:45:36 -101.295359 1.187609 BFGS: 72 16:45:37 -101.448110 1.187500 BFGS: 73 16:45:37 -101.600667 1.187236 BFGS: 74 16:45:38 -101.753020 1.186755 BFGS: 75 16:45:38 -101.905163 1.186096 BFGS: 76 16:45:39 -102.057081 1.185269 BFGS: 77 16:45:39 -102.208771 1.184269 BFGS: 78 16:45:40 -102.360189 1.183186 BFGS: 79 16:45:41 -102.511313 1.181849 BFGS: 80 16:45:41 -102.662132 1.180344 BFGS: 81 16:45:42 -102.812645 1.178766 BFGS: 82 16:45:42 -102.962838 1.176961 BFGS: 83 16:45:43 -103.112705 1.175058 BFGS: 84 16:45:43 -103.262236 1.173005 BFGS: 85 16:45:43 -103.411432 1.170737 BFGS: 86 16:45:44 -103.560271 1.168331 BFGS: 87 16:45:44 -103.708756 1.165781 BFGS: 88 16:45:45 -103.856878 1.163102 BFGS: 89 16:45:45 -104.004627 1.160284 BFGS: 90 16:45:46 -104.151988 1.157331 BFGS: 91 16:45:46 -104.298961 1.154236 BFGS: 92 16:45:47 -104.445536 1.151009 BFGS: 93 16:45:47 -104.591714 1.147647 BFGS: 94 16:45:48 -104.737478 1.144150 BFGS: 95 16:45:49 -104.882835 1.140490 BFGS: 96 16:45:49 -105.027763 1.136740 BFGS: 97 16:45:49 -105.172267 1.132801 BFGS: 98 16:45:49 -105.316331 1.128804 BFGS: 99 16:45:49 -105.459957 1.124616 BFGS: 100 16:45:50 -105.603134 1.120370 BFGS: 101 16:45:50 -105.745856 1.115994 BFGS: 102 16:45:50 -105.888125 1.111498 BFGS: 103 16:45:50 -106.029930 1.106930 BFGS: 104 16:45:50 -106.171278 1.102177 BFGS: 105 16:45:51 -106.312155 1.097312 BFGS: 106 16:45:51 -106.452565 1.092341 BFGS: 107 16:45:51 -106.592502 1.087193 BFGS: 108 16:45:52 -106.731951 1.082006 BFGS: 109 16:45:52 -106.870917 1.076700 BFGS: 110 16:45:53 -107.009403 1.071280 BFGS: 111 16:45:53 -107.147409 1.065753 BFGS: 112 16:45:54 -107.284927 1.060127 BFGS: 113 16:45:54 -107.421957 1.054498 BFGS: 114 16:45:55 -107.558497 1.048648 BFGS: 115 16:45:56 -107.694544 1.042694 BFGS: 116 16:45:57 -107.830088 1.036641 BFGS: 117 16:45:57 -107.965138 1.030495 BFGS: 118 16:45:58 -108.099692 1.024340 BFGS: 119 16:45:59 -108.233744 1.017976 BFGS: 120 16:45:59 -108.367300 1.011518 BFGS: 121 16:46:00 -108.500361 1.004920 BFGS: 122 16:46:00 -108.632919 0.998286 BFGS: 123 16:46:01 -108.764971 0.991554 BFGS: 124 16:46:01 -108.896521 0.984724 BFGS: 125 16:46:01 -109.027567 0.977798 BFGS: 126 16:46:01 -109.158114 0.970778 BFGS: 127 16:46:02 -109.288155 0.963677 BFGS: 128 16:46:02 -109.417694 0.956544 BFGS: 129 16:46:03 -109.546732 0.949189 BFGS: 130 16:46:03 -109.675264 0.941819 BFGS: 131 16:46:04 -109.803298 0.934367 BFGS: 132 16:46:04 -109.930833 0.926760 BFGS: 133 16:46:05 -110.057867 0.919157 BFGS: 134 16:46:05 -110.184400 0.911471 BFGS: 135 16:46:06 -110.310430 0.903703 BFGS: 136 16:46:06 -110.435963 0.895853 BFGS: 137 16:46:07 -110.560990 0.887918 BFGS: 138 16:46:07 -110.685512 0.879909 BFGS: 139 16:46:08 -110.809541 0.871819 BFGS: 140 16:46:08 -110.933063 0.863655 BFGS: 141 16:46:08 -111.056081 0.857089 BFGS: 142 16:46:08 -111.178603 0.859461 BFGS: 143 16:46:08 -111.300632 0.861736 BFGS: 144 16:46:09 -111.422157 0.863920 BFGS: 145 16:46:09 -111.543193 0.866009 BFGS: 146 16:46:09 -111.663728 0.868008 BFGS: 147 16:46:10 -111.783764 0.869910 BFGS: 148 16:46:10 -111.903303 0.871725 BFGS: 149 16:46:11 -112.022339 0.873445 BFGS: 150 16:46:11 -112.140880 0.875072 BFGS: 151 16:46:12 -112.258927 0.876535 BFGS: 152 16:46:12 -112.376477 0.877987 BFGS: 153 16:46:13 -112.493528 0.879349 BFGS: 154 16:46:13 -112.610086 0.880620 BFGS: 155 16:46:14 -112.726142 0.881815 BFGS: 156 16:46:14 -112.841699 0.882921 BFGS: 157 16:46:15 -112.956765 0.883939 BFGS: 158 16:46:16 -113.071334 0.884871 BFGS: 159 16:46:16 -113.185416 0.885719 BFGS: 160 16:46:16 -113.299009 0.886493 BFGS: 161 16:46:17 -113.412105 0.887184 BFGS: 162 16:46:18 -113.524715 0.887876 BFGS: 163 16:46:18 -113.636836 0.888402 BFGS: 164 16:46:19 -113.748469 0.888858 BFGS: 165 16:46:19 -113.859610 0.889233 BFGS: 166 16:46:19 -113.970281 0.889529 BFGS: 167 16:46:20 -114.080455 0.889750 BFGS: 168 16:46:20 -114.190153 0.889893 BFGS: 169 16:46:21 -114.299366 0.890020 BFGS: 170 16:46:21 -114.408104 0.890026 BFGS: 171 16:46:22 -114.516361 0.889939 BFGS: 172 16:46:22 -114.624143 0.889780 BFGS: 173 16:46:23 -114.731448 0.889549 BFGS: 174 16:46:23 -114.838276 0.889243 BFGS: 175 16:46:23 -114.944633 0.888864 BFGS: 176 16:46:24 -115.050522 0.888414 BFGS: 177 16:46:24 -115.155954 0.887900 BFGS: 178 16:46:25 -115.260914 0.887314 BFGS: 179 16:46:25 -115.365419 0.886655 BFGS: 180 16:46:26 -115.469469 0.885927 BFGS: 181 16:46:26 -115.573071 0.885127 BFGS: 182 16:46:27 -115.676211 0.884256 BFGS: 183 16:46:27 -115.778904 0.883314 BFGS: 184 16:46:27 -115.881158 0.882298 BFGS: 185 16:46:28 -115.982967 0.881217 BFGS: 186 16:46:28 -116.084338 0.880064 BFGS: 187 16:46:29 -116.185276 0.878840 BFGS: 188 16:46:29 -116.285789 0.877545 BFGS: 189 16:46:29 -116.385876 0.876183 BFGS: 190 16:46:29 -116.485539 0.874693 BFGS: 191 16:46:30 -116.584780 0.873190 BFGS: 192 16:46:30 -116.683606 0.871616 BFGS: 193 16:46:31 -116.782022 0.869979 BFGS: 194 16:46:31 -116.880028 0.868257 BFGS: 195 16:46:31 -116.977633 0.866459 BFGS: 196 16:46:32 -117.074844 0.864587 BFGS: 197 16:46:32 -117.171653 0.862668 BFGS: 198 16:46:33 -117.268069 0.860641 BFGS: 199 16:46:33 -117.364100 0.858636 BFGS: 200 16:46:33 -117.459749 0.856442 BFGS: 201 16:46:34 -117.555020 0.854167 BFGS: 202 16:46:34 -117.649924 0.852046 BFGS: 203 16:46:35 -117.744456 0.849591 BFGS: 204 16:46:35 -117.838628 0.847060 BFGS: 205 16:46:36 -117.932439 0.844486 BFGS: 206 16:46:36 -118.025888 0.841754 BFGS: 207 16:46:37 -118.118976 0.838922 BFGS: 208 16:46:37 -118.211711 0.835985 BFGS: 209 16:46:38 -118.304094 0.832937 BFGS: 210 16:46:38 -118.396123 0.829770 BFGS: 211 16:46:39 -118.487812 0.826654 BFGS: 212 16:46:39 -118.579150 0.823293 BFGS: 213 16:46:40 -118.670150 0.819756 BFGS: 214 16:46:41 -118.760809 0.816115 BFGS: 215 16:46:41 -118.851126 0.812238 BFGS: 216 16:46:41 -118.941092 0.808256 BFGS: 217 16:46:42 -119.030722 0.804019 BFGS: 218 16:46:42 -119.119993 0.799583 BFGS: 219 16:46:43 -119.208911 0.795002 BFGS: 220 16:46:43 -119.297468 0.790103 BFGS: 221 16:46:43 -119.385658 0.784998 BFGS: 222 16:46:43 -119.473478 0.779591 BFGS: 223 16:46:43 -119.560900 0.773801 BFGS: 224 16:46:43 -119.647927 0.767648 BFGS: 225 16:46:43 -119.734541 0.761094 BFGS: 226 16:46:43 -119.820721 0.754080 BFGS: 227 16:46:43 -119.906450 0.746512 BFGS: 228 16:46:43 -119.991660 0.738455 BFGS: 229 16:46:43 -120.076244 0.729780 BFGS: 230 16:46:44 -120.160168 0.720412 BFGS: 231 16:46:44 -120.243410 0.710266 BFGS: 232 16:46:44 -120.325907 0.699346 BFGS: 233 16:46:44 -120.407617 0.687340 BFGS: 234 16:46:44 -120.488494 0.674219 BFGS: 235 16:46:44 -120.568450 0.659850 BFGS: 236 16:46:44 -120.647429 0.644062 BFGS: 237 16:46:44 -120.725347 0.626670 BFGS: 238 16:46:45 -120.802108 0.607467 BFGS: 239 16:46:45 -120.877616 0.586221 BFGS: 240 16:46:45 -120.951744 0.562737 BFGS: 241 16:46:45 -121.024372 0.536599 BFGS: 242 16:46:45 -121.095347 0.507556 BFGS: 243 16:46:45 -121.164520 0.475264 BFGS: 244 16:46:45 -121.231700 0.439407 BFGS: 245 16:46:46 -121.296721 0.399585 BFGS: 246 16:46:46 -121.359397 0.355325 BFGS: 247 16:46:46 -121.419517 0.334844 BFGS: 248 16:46:46 -121.476914 0.324929 BFGS: 249 16:46:46 -121.531413 0.323853 BFGS: 250 16:46:46 -121.582888 0.325592 BFGS: 251 16:46:46 -121.631260 0.326661 BFGS: 252 16:46:47 -121.676595 0.326677 BFGS: 253 16:46:47 -121.719109 0.325395 BFGS: 254 16:46:47 -121.759341 0.322605 BFGS: 255 16:46:48 -121.798330 0.316532 BFGS: 256 16:46:48 -121.838413 0.308756 BFGS: 257 16:46:48 -121.885604 0.326059 BFGS: 258 16:46:48 -121.930893 0.246012 BFGS: 259 16:46:49 -121.977014 0.259539 BFGS: 260 16:46:49 -122.008588 0.245275 BFGS: 261 16:46:49 -122.034842 0.217202 BFGS: 262 16:46:50 -122.057476 0.195641 BFGS: 263 16:46:50 -122.077151 0.229628 BFGS: 264 16:46:50 -122.094214 0.246928 BFGS: 265 16:46:51 -122.108898 0.248152 BFGS: 266 16:46:51 -122.121366 0.232527 BFGS: 267 16:46:51 -122.131757 0.196793 BFGS: 268 16:46:51 -122.140220 0.131552 BFGS: 269 16:46:51 -122.146098 0.094284 BFGS: 270 16:46:52 -122.150505 0.093021 BFGS: 271 16:46:52 -122.155572 0.149096 BFGS: 272 16:46:52 -122.159356 0.182318 BFGS: 273 16:46:52 -122.164146 0.168451 BFGS: 274 16:46:53 -122.169811 0.111473 BFGS: 275 16:46:53 -122.176062 0.074045 BFGS: 276 16:46:54 -122.180607 0.075010 BFGS: 277 16:46:54 -122.184006 0.079290 BFGS: 278 16:46:54 -122.187809 0.079489 BFGS: 279 16:46:54 -122.192563 0.072418 BFGS: 280 16:46:55 -122.196295 0.060230 BFGS: 281 16:46:55 -122.198683 0.062383 BFGS: 282 16:46:55 -122.199992 0.068438 BFGS: 283 16:46:55 -122.201735 0.072744 BFGS: 284 16:46:55 -122.204045 0.073251 BFGS: 285 16:46:56 -122.206350 0.068080 BFGS: 286 16:46:56 -122.207896 0.060326 BFGS: 287 16:46:56 -122.208946 0.053883 BFGS: 288 16:46:56 -122.209963 0.048918 BFGS: 289 16:46:56 -122.211026 0.045861 BFGS: 290 16:46:57 -122.211985 0.045006 BFGS: 291 16:46:57 -122.212894 0.044864 BFGS: 292 16:46:57 -122.213949 0.043553 BFGS: 293 16:46:57 -122.215135 0.039457 BFGS: 294 16:46:58 -122.216133 0.037468 BFGS: 295 16:46:58 -122.216839 0.039304 BFGS: 296 16:46:58 -122.217514 0.040451 BFGS: 297 16:46:58 -122.218493 0.040258 BFGS: 298 16:46:58 -122.219818 0.050326 BFGS: 299 16:46:58 -122.221211 0.055753 BFGS: 300 16:46:59 -122.222426 0.048780 BFGS: 301 16:46:59 -122.223628 0.036898 BFGS: 302 16:47:00 -122.225054 0.036014 BFGS: 303 16:47:00 -122.226595 0.042051 BFGS: 304 16:47:01 -122.227881 0.044562 BFGS: 305 16:47:01 -122.228815 0.039121 BFGS: 306 16:47:02 -122.229585 0.029881 BFGS: 307 16:47:02 -122.230269 0.033106 BFGS: 308 16:47:02 -122.230800 0.028339 BFGS: 309 16:47:03 -122.231214 0.023299 BFGS: 310 16:47:03 -122.231638 0.022762 BFGS: 311 16:47:03 -122.232105 0.018271 BFGS: 312 16:47:04 -122.232511 0.018258 BFGS: 313 16:47:04 -122.232781 0.015643 BFGS: 314 16:47:04 -122.232987 0.015137 BFGS: 315 16:47:04 -122.233213 0.014886 BFGS: 316 16:47:05 -122.233451 0.014126 BFGS: 317 16:47:05 -122.233630 0.014505 BFGS: 318 16:47:05 -122.233747 0.013879 BFGS: 319 16:47:05 -122.233839 0.014121 BFGS: 320 16:47:06 -122.233938 0.013840 BFGS: 321 16:47:06 -122.234027 0.013067 BFGS: 322 16:47:06 -122.234089 0.012275 BFGS: 323 16:47:07 -122.234129 0.011830 BFGS: 324 16:47:07 -122.234168 0.011669 BFGS: 325 16:47:07 -122.234218 0.011615 BFGS: 326 16:47:08 -122.234283 0.012614 BFGS: 327 16:47:08 -122.234358 0.011484 BFGS: 328 16:47:08 -122.234430 0.010676 BFGS: 329 16:47:08 -122.234490 0.009815 BFGS: 330 16:47:08 -122.234541 0.008861 BFGS: 331 16:47:08 -122.234591 0.009933 BFGS: 332 16:47:09 -122.234642 0.007936 BFGS: 333 16:47:09 -122.234689 0.007545 BFGS: 334 16:47:09 -122.234728 0.006859 BFGS: 335 16:47:09 -122.234761 0.006828 BFGS: 336 16:47:09 -122.234790 0.006721 BFGS: 337 16:47:09 -122.234816 0.006442 BFGS: 338 16:47:09 -122.234838 0.006065 BFGS: 339 16:47:09 -122.234856 0.005742 BFGS: 340 16:47:09 -122.234872 0.005574 BFGS: 341 16:47:10 -122.234887 0.005569 BFGS: 342 16:47:10 -122.234905 0.005674 BFGS: 343 16:47:10 -122.234930 0.005925 BFGS: 344 16:47:10 -122.234964 0.005853 BFGS: 345 16:47:10 -122.235000 0.005634 BFGS: 346 16:47:10 -122.235031 0.005193 BFGS: 347 16:47:10 -122.235058 0.005526 BFGS: 348 16:47:10 -122.235089 0.005909 BFGS: 349 16:47:10 -122.235136 0.009317 BFGS: 350 16:47:10 -122.235197 0.011763 BFGS: 351 16:47:11 -122.235259 0.010927 BFGS: 352 16:47:11 -122.235306 0.007756 BFGS: 353 16:47:11 -122.235344 0.006363 BFGS: 354 16:47:11 -122.235375 0.008459 BFGS: 355 16:47:11 -122.235408 0.009586 BFGS: 356 16:47:11 -122.235438 0.007019 BFGS: 357 16:47:11 -122.235460 0.005481 BFGS: 358 16:47:11 -122.235474 0.003727 BFGS: 359 16:47:11 -122.235483 0.003845 BFGS: 360 16:47:12 -122.235491 0.003414 BFGS: 361 16:47:12 -122.235498 0.002651 BFGS: 362 16:47:12 -122.235503 0.001945 BFGS: 363 16:47:12 -122.235506 0.001763 BFGS: 364 16:47:12 -122.235507 0.001826 BFGS: 365 16:47:12 -122.235508 0.001854 BFGS: 366 16:47:12 -122.235509 0.001849 BFGS: 367 16:47:12 -122.235510 0.001816 BFGS: 368 16:47:13 -122.235511 0.001779 BFGS: 369 16:47:13 -122.235512 0.001757 BFGS: 370 16:47:13 -122.235513 0.001740 BFGS: 371 16:47:13 -122.235514 0.001729 BFGS: 372 16:47:13 -122.235515 0.001728 BFGS: 373 16:47:13 -122.235516 0.001736 BFGS: 374 16:47:13 -122.235518 0.001740 BFGS: 375 16:47:13 -122.235519 0.001769 BFGS: 376 16:47:14 -122.235521 0.002028 BFGS: 377 16:47:14 -122.235523 0.002348 BFGS: 378 16:47:14 -122.235527 0.002125 BFGS: 379 16:47:14 -122.235530 0.002102 BFGS: 380 16:47:14 -122.235534 0.002401 BFGS: 381 16:47:14 -122.235537 0.002333 BFGS: 382 16:47:14 -122.235539 0.001848 BFGS: 383 16:47:14 -122.235542 0.001531 BFGS: 384 16:47:15 -122.235545 0.002284 BFGS: 385 16:47:15 -122.235547 0.003149 BFGS: 386 16:47:15 -122.235550 0.002876 BFGS: 387 16:47:15 -122.235552 0.001590 BFGS: 388 16:47:15 -122.235554 0.001479 BFGS: 389 16:47:15 -122.235556 0.001240 BFGS: 390 16:47:15 -122.235557 0.001542 BFGS: 391 16:47:15 -122.235559 0.001339 BFGS: 392 16:47:16 -122.235561 0.001637 BFGS: 393 16:47:16 -122.235563 0.001478 BFGS: 394 16:47:16 -122.235565 0.001479 BFGS: 395 16:47:16 -122.235566 0.001409 BFGS: 396 16:47:16 -122.235568 0.001262 BFGS: 397 16:47:17 -122.235569 0.001170 BFGS: 398 16:47:17 -122.235571 0.001409 BFGS: 399 16:47:17 -122.235572 0.001627 BFGS: 400 16:47:17 -122.235573 0.001365 BFGS: 401 16:47:17 -122.235574 0.000712 BFGS: 402 16:47:17 -122.235574 0.000480 BFGS: 403 16:47:17 -122.235575 0.000513 BFGS: 404 16:47:18 -122.235575 0.000511 BFGS: 405 16:47:18 -122.235575 0.000447 BFGS: 406 16:47:18 -122.235575 0.000450 BFGS: 407 16:47:18 -122.235575 0.000261 BFGS: 408 16:47:18 -122.235575 0.000118 BFGS: 409 16:47:18 -122.235575 0.000118 BFGS: 410 16:47:18 -122.235575 0.000132 BFGS: 411 16:47:18 -122.235575 0.000113 BFGS: 412 16:47:18 -122.235575 0.000091 BFGS: 413 16:47:19 -122.235575 0.000080 BFGS: 414 16:47:19 -122.235575 0.000043 BFGS: 415 16:47:19 -122.235575 0.000021 BFGS: 416 16:47:19 -122.235575 0.000017 BFGS: 417 16:47:19 -122.235575 0.000017 BFGS: 418 16:47:19 -122.235575 0.000019 BFGS: 419 16:47:20 -122.235575 0.000014 BFGS: 420 16:47:20 -122.235575 0.000007 BFGS: 421 16:47:20 -122.235575 0.000002 BFGS: 422 16:47:20 -122.235575 0.000002 BFGS: 423 16:47:20 -122.235575 0.000002 BFGS: 424 16:47:20 -122.235575 0.000002 BFGS: 425 16:47:21 -122.235575 0.000002 BFGS: 426 16:47:21 -122.235575 0.000002 BFGS: 427 16:47:22 -122.235575 0.000001 BFGS: 428 16:47:22 -122.235575 0.000000 BFGS: 429 16:47:22 -122.235575 0.000000 BFGS: 430 16:47:23 -122.235575 0.000000 BFGS: 431 16:47:23 -122.235575 0.000000 BFGS: 432 16:47:24 -122.235575 0.000000 BFGS: 433 16:47:24 -122.235575 0.000000 BFGS: 434 16:47:25 -122.235575 0.000000 BFGS: 435 16:47:26 -122.235575 0.000000 BFGS: 436 16:47:26 -122.235575 0.000000 BFGS: 437 16:47:27 -122.235575 0.000000 BFGS: 438 16:47:27 -122.235575 0.000000 BFGS: 439 16:47:28 -122.235575 0.000000 BFGS: 440 16:47:28 -122.235575 0.000000 BFGS: 441 16:47:29 -122.235575 0.000000 BFGS: 442 16:47:30 -122.235575 0.000000 BFGS: 443 16:47:30 -122.235575 0.000000 BFGS: 444 16:47:30 -122.235575 0.000000 BFGS: 445 16:47:31 -122.235575 0.000000 BFGS: 446 16:47:31 -122.235575 0.000000 BFGS: 447 16:47:32 -122.235575 0.000000 BFGS: 448 16:47:32 -122.235575 0.000000 BFGS: 449 16:47:33 -122.235575 0.000000 BFGS: 450 16:47:33 -122.235575 0.000000 BFGS: 451 16:47:34 -122.235575 0.000000 BFGS: 452 16:47:34 -122.235575 0.000000 BFGS: 453 16:47:34 -122.235575 0.000000 BFGS: 454 16:47:35 -122.235575 0.000000 BFGS: 455 16:47:35 -122.235575 0.000000 BFGS: 456 16:47:36 -122.235575 0.000000 BFGS: 457 16:47:36 -122.235575 0.000000 BFGS: 458 16:47:36 -122.235575 0.000000 BFGS: 459 16:47:37 -122.235575 0.000000 BFGS: 460 16:47:37 -122.235575 0.000000 BFGS: 461 16:47:37 -122.235575 0.000000 BFGS: 462 16:47:37 -122.235575 0.000000 BFGS: 463 16:47:37 -122.235575 0.000000 BFGS: 464 16:47:37 -122.235575 0.000000 BFGS: 465 16:47:37 -122.235575 0.000000 BFGS: 466 16:47:37 -122.235575 0.000000 BFGS: 467 16:47:38 -122.235575 0.000000 BFGS: 468 16:47:38 -122.235575 0.000000 BFGS: 469 16:47:38 -122.235575 0.000000 BFGS: 470 16:47:38 -122.235575 0.000000 BFGS: 471 16:47:38 -122.235575 0.000000 BFGS: 472 16:47:39 -122.235575 0.000000 BFGS: 473 16:47:39 -122.235575 0.000000 BFGS: 474 16:47:39 -122.235575 0.000000 BFGS: 475 16:47:39 -122.235575 0.000000 BFGS: 476 16:47:40 -122.235575 0.000000 BFGS: 477 16:47:40 -122.235575 0.000000 BFGS: 478 16:47:40 -122.235575 0.000000 BFGS: 479 16:47:41 -122.235575 0.000000 BFGS: 480 16:47:41 -122.235575 0.000000 BFGS: 481 16:47:41 -122.235575 0.000000 BFGS: 482 16:47:41 -122.235575 0.000000 BFGS: 483 16:47:42 -122.235575 0.000000 BFGS: 484 16:47:42 -122.235575 0.000000 BFGS: 485 16:47:42 -122.235575 0.000000 BFGS: 486 16:47:43 -122.235575 0.000000 BFGS: 487 16:47:43 -122.235575 0.000000 BFGS: 488 16:47:43 -122.235575 0.000000 BFGS: 489 16:47:44 -122.235575 0.000000 BFGS: 490 16:47:44 -122.235575 0.000000 BFGS: 491 16:47:44 -122.235575 0.000000 BFGS: 492 16:47:45 -122.235575 0.000000 BFGS: 493 16:47:45 -122.235575 0.000000 BFGS: 494 16:47:45 -122.235575 0.000000 BFGS: 495 16:47:45 -122.235575 0.000000 BFGS: 496 16:47:46 -122.235575 0.000000 BFGS: 497 16:47:46 -122.235575 0.000000 BFGS: 498 16:47:46 -122.235575 0.000000 BFGS: 499 16:47:47 -122.235575 0.000000 BFGS: 500 16:47:47 -122.235575 0.000000 BFGS: 501 16:47:48 -122.235575 0.000000 BFGS: 502 16:47:48 -122.235575 0.000000 BFGS: 503 16:47:48 -122.235575 0.000000 BFGS: 504 16:47:48 -122.235575 0.000000 BFGS: 505 16:47:49 -122.235575 0.000000 BFGS: 506 16:47:49 -122.235575 0.000000 BFGS: 507 16:47:50 -122.235575 0.000000 BFGS: 508 16:47:50 -122.235575 0.000000 BFGS: 509 16:47:50 -122.235575 0.000000 BFGS: 510 16:47:51 -122.235575 0.000000 Minimization converged after 510 steps. Maximum force component: 1.094584931145312e-08 eV/Angstrom Maximum stress component: 1.8292317804451136e-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 4.98978582e-33 8.23302324e-01] [1.79206367e-01 1.66326194e-33 1.76697676e-01] [3.20793633e-01 5.00000000e-01 8.23302324e-01] 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[5.58806662e-01 3.16019768e-33 4.52965378e-01] [4.41193338e-01 4.15815485e-33 5.47034622e-01] [5.88066622e-02 5.00000000e-01 4.52965378e-01] [9.41193338e-01 5.00000000e-01 5.47034622e-01] [9.94258795e-01 3.32652388e-34 4.03368362e-01] [5.74120547e-03 2.66121910e-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 2.82754530e-33 4.73637302e-01] [2.13899635e-01 5.98774298e-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 1.03122240e-32 8.52864295e-01] [3.05154095e-01 1.03953871e-33 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 6.65304776e-33 9.04273668e-01] [7.64536848e-02 1.06032949e-33 9.57263319e-02] [4.23546315e-01 5.00000000e-01 9.04273668e-01] [5.76453685e-01 5.00000000e-01 9.57263319e-02] [5.16755001e-01 3.49285007e-33 6.72562202e-01] [4.83244999e-01 1.74642504e-33 3.27437798e-01] [1.67550009e-02 5.00000000e-01 6.72562202e-01] [9.83244999e-01 5.00000000e-01 3.27437798e-01] [6.71059687e-01 9.97957163e-34 4.64740572e-01] [3.28940313e-01 4.65713343e-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 1.58009884e-33 2.88068482e-01] [3.47996683e-01 7.15202634e-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 7.48467873e-33 7.66952842e-01] [4.06499243e-01 1.99591433e-33 2.33047158e-01] [9.35007570e-02 5.00000000e-01 7.66952842e-01] [9.06499243e-01 5.00000000e-01 2.33047158e-01] [6.85043401e-01 1.82958813e-33 6.42992646e-01] [3.14956599e-01 1.99591433e-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 1.12270181e-33 1.62898662e-01] [2.56639326e-01 6.48672156e-33 8.37101338e-01] [2.43360674e-01 5.00000000e-01 1.62898662e-01] [7.56639326e-01 5.00000000e-01 8.37101338e-01] [8.32504643e-01 0.00000000e+00 3.11654032e-02] [1.67495357e-01 9.64691925e-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([[22.848050712062683, 1.3078244138762667e-18, 0.037764809379703744], [2.6903932454462296e-19, 4.631693659847154, -2.8612912739437592e-18], [2.7346426655243787, -7.571368186604694e-18, 12.134518712641267]]) forces = [[-6.64846363e-09 -2.10678806e-27 2.69856497e-09] [ 6.64846363e-09 2.10678806e-27 -2.69856497e-09] [-6.64846363e-09 -2.10678806e-27 2.69856497e-09] [ 6.64846363e-09 2.10678806e-27 -2.69856497e-09] [ 2.76442148e-10 5.31040210e-27 -8.31011076e-09] [-2.76442148e-10 -5.31040210e-27 8.31011076e-09] [ 2.76442148e-10 5.31039675e-27 -8.31011076e-09] [-2.76442148e-10 -5.31040210e-27 8.31011076e-09] [-3.16634566e-09 5.31519893e-28 -1.12401101e-09] [ 3.16634566e-09 -5.31519893e-28 1.12401101e-09] [-3.16634566e-09 5.31519893e-28 -1.12401101e-09] [ 3.16634566e-09 -5.31519893e-28 1.12401101e-09] [ 6.42511892e-09 -1.31672135e-28 7.94569707e-10] [-6.42511892e-09 1.31672135e-28 -7.94569707e-10] [ 6.42511892e-09 -1.31672135e-28 7.94569707e-10] [-6.42511892e-09 1.31672135e-28 -7.94569707e-10] [ 4.12936282e-09 1.17863929e-27 -1.47220340e-09] [-4.12936282e-09 -1.17863929e-27 1.47220340e-09] [ 4.12936282e-09 1.17863929e-27 -1.47220340e-09] [-4.12936282e-09 -1.17863929e-27 1.47220340e-09] [-2.32127262e-09 6.83817557e-27 -1.09458493e-08] [ 2.32127262e-09 -6.83817557e-27 1.09458493e-08] [-2.32127262e-09 6.83817557e-27 -1.09458493e-08] [ 2.32127262e-09 -6.83817557e-27 1.09458493e-08] [ 1.21757525e-10 7.79221031e-29 -1.11168739e-10] [-1.21757525e-10 -7.79221031e-29 1.11168739e-10] [ 1.21757525e-10 7.78935581e-29 -1.11168739e-10] [-1.21757525e-10 -7.78935581e-29 1.11168739e-10] [-2.85265181e-09 -1.50638574e-27 2.10346426e-09] [ 2.85265181e-09 1.50638574e-27 -2.10346426e-09] [-2.85265181e-09 -1.50641428e-27 2.10346426e-09] [ 2.85265181e-09 1.50644283e-27 -2.10346426e-09] [ 4.27313604e-09 1.83606348e-27 -2.49096578e-09] [-4.27313604e-09 -1.83606348e-27 2.49096578e-09] [ 4.27313604e-09 1.83607061e-27 -2.49096578e-09] [-4.27313604e-09 -1.83606348e-27 2.49096578e-09] [-7.32432659e-09 1.35506103e-29 -6.91438400e-10] [ 7.32432659e-09 -1.35506103e-29 6.91438400e-10] [-7.32432659e-09 1.35506103e-29 -6.91438400e-10] [ 7.32432659e-09 -1.35506103e-29 6.91438400e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.16877220e-31 1.82688103e-30 2.39241362e-30] [-1.07862634e-30 -1.71270096e-30 -4.78622371e-30] [ 5.39313172e-31 2.74032154e-30 2.39311185e-30] [-1.94743301e-30 -7.30752411e-30 -2.39543929e-30] [-5.07726237e-10 -1.69834682e-27 2.61933197e-09] [ 5.07726237e-10 1.69834682e-27 -2.61933197e-09] [-5.07726237e-10 -1.69834682e-27 2.61933197e-09] [ 5.07726237e-10 1.69846100e-27 -2.61933197e-09] [ 4.99958028e-10 -2.83488818e-28 4.90899509e-10] [-4.99958028e-10 2.83488818e-28 -4.90899509e-10] [ 4.99958028e-10 -2.83488818e-28 4.90899509e-10] [-4.99958028e-10 2.83517363e-28 -4.90899509e-10] [ 3.80859653e-10 1.16421441e-29 1.65743498e-11] [-3.80859653e-10 -1.15993266e-29 -1.65743498e-11] [ 3.80859653e-10 1.16421441e-29 1.65743498e-11] [-3.80859653e-10 -1.16421441e-29 -1.65743498e-11] [-1.95071105e-09 1.34440120e-27 -2.28862077e-09] [ 1.95071105e-09 -1.34434411e-27 2.28862077e-09] [-1.95071105e-09 1.34434411e-27 -2.28862077e-09] [ 1.95071105e-09 -1.34434411e-27 2.28862077e-09] [-1.32962099e-09 -3.98748557e-28 5.04231543e-10] [ 1.32962099e-09 3.98748557e-28 -5.04231543e-10] [-1.32962099e-09 -3.98805647e-28 5.04231543e-10] [ 1.32962099e-09 3.98862737e-28 -5.04231543e-10] [ 9.89674930e-10 -4.22600165e-28 7.53883267e-10] [-9.89674930e-10 4.22600165e-28 -7.53883267e-10] [ 9.89674930e-10 -4.22571620e-28 7.53883267e-10] [-9.89674930e-10 4.22600165e-28 -7.53883267e-10] [ 1.18154704e-09 1.31331892e-27 -1.95314466e-09] [-1.18154704e-09 -1.31320474e-27 1.95314466e-09] [ 1.18154704e-09 1.31320474e-27 -1.95314466e-09] [-1.18154704e-09 -1.31320474e-27 1.95314466e-09] [-2.75783764e-10 3.86139299e-28 -6.31332577e-10] [ 2.75783764e-10 -3.86139299e-28 6.31332577e-10] [-2.75783764e-10 3.86139299e-28 -6.31332577e-10] [ 2.75783764e-10 -3.86139299e-28 6.31332577e-10] [ 1.06921796e-09 -1.03074776e-09 7.38061054e-10] [-1.06921796e-09 -1.03074776e-09 -7.38061054e-10] [ 1.06921796e-09 -1.03074776e-09 7.38061054e-10] [-1.06921796e-09 -1.03074776e-09 -7.38061054e-10] [-1.06921796e-09 1.03074776e-09 -7.38061054e-10] [ 1.06921796e-09 1.03074776e-09 7.38061054e-10] [-1.06921796e-09 1.03074776e-09 -7.38061054e-10] [ 1.06921796e-09 1.03074776e-09 7.38061054e-10] [-1.11757781e-09 1.37705843e-09 7.84692842e-10] [ 1.11757781e-09 1.37705843e-09 -7.84692842e-10] [-1.11757781e-09 1.37705843e-09 7.84692842e-10] [ 1.11757781e-09 1.37705843e-09 -7.84692842e-10] [ 1.11757781e-09 -1.37705843e-09 -7.84692842e-10] [-1.11757781e-09 -1.37705843e-09 7.84692842e-10] [ 1.11757781e-09 -1.37705843e-09 -7.84692842e-10] [-1.11757781e-09 -1.37705843e-09 7.84692842e-10] [-2.07264395e-09 -5.43787110e-10 -7.76672128e-10] [ 2.07264395e-09 -5.43787110e-10 7.76672128e-10] [-2.07264395e-09 -5.43787110e-10 -7.76672128e-10] [ 2.07264395e-09 -5.43787110e-10 7.76672128e-10] [ 2.07264395e-09 5.43787110e-10 7.76672128e-10] [-2.07264395e-09 5.43787110e-10 -7.76672128e-10] [ 2.07264395e-09 5.43787110e-10 7.76672128e-10] [-2.07264395e-09 5.43787110e-10 -7.76672128e-10] [-1.84988277e-10 1.78835426e-09 2.44014902e-10] [ 1.84988277e-10 1.78835426e-09 -2.44014902e-10] [-1.84988277e-10 1.78835426e-09 2.44014902e-10] [ 1.84988277e-10 1.78835426e-09 -2.44014902e-10] [ 1.84988277e-10 -1.78835426e-09 -2.44014902e-10] [-1.84988277e-10 -1.78835426e-09 2.44014902e-10] [ 1.84988277e-10 -1.78835426e-09 -2.44014902e-10] [-1.84988277e-10 -1.78835426e-09 2.44014902e-10]] stress = [-1.35199206e-11 -4.60518232e-13 1.82923178e-11 2.64577200e-31 -5.15798199e-12 7.94147593e-31] energy per atom = -1.111232502890686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0