element(s): ['Cs'] AFLOW prototype label: A_oC84_20_a10c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.5749', '0.70379917', '2.5858924', '0.64050137', '0.88315945', '0.2640993', '0.99714469', '0.62568402', '0.40130147', '0.95789746', '0.86195941', '0.50108168', '0.89513689', '0.37025586', '0.47174879', '0.90204897', '0.1221326', '0.68101137', '0.87459823', '0.10893955', '0.25383228', '0.89899753', '0.88955899', '0.74613331', '0.79649594', '0.12630936', '0.44706418', '0.78710069', '0.87541628', '0.20957831', '0.80556114', '0.63934341', '0.49960848', '0.80072349'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] representative atom coordinates = [[0.64050137 0. 0. ] [0.38315945 0.7640993 0.99714469] [0.12568402 0.90130147 0.95789746] [0.36195941 0.00108168 0.89513689] [0.87025586 0.97174879 0.90204897] [0.6221326 0.18101137 0.87459823] [0.60893955 0.75383228 0.89899753] [0.38955899 0.24613331 0.79649594] [0.62630936 0.94706418 0.78710069] [0.37541628 0.70957831 0.80556114] [0.13934341 0.99960848 0.80072349]] spacegroup = 20 cell = [[17.5749, 0, 0], [0, 12.3692, 0], [0, 0, 45.4468]] ========================================= Step Time Energy fmax BFGS: 0 16:39:33 -186.191152 3.1889 BFGS: 1 16:39:34 -186.636825 3.1911 BFGS: 2 16:39:34 -187.120106 3.1936 BFGS: 3 16:39:34 -187.599132 3.1959 BFGS: 4 16:39:34 -188.074941 3.1982 BFGS: 5 16:39:35 -188.548214 3.2004 BFGS: 6 16:39:35 -189.019399 3.2026 BFGS: 7 16:39:35 -189.488818 3.2047 BFGS: 8 16:39:35 -189.956731 3.2067 BFGS: 9 16:39:35 -190.423323 3.2089 BFGS: 10 16:39:36 -190.888722 3.2109 BFGS: 11 16:39:36 -191.353083 3.2126 BFGS: 12 16:39:36 -191.816453 3.2143 BFGS: 13 16:39:36 -192.278922 3.2159 BFGS: 14 16:39:36 -192.740567 3.2176 BFGS: 15 16:39:36 -193.201432 3.2189 BFGS: 16 16:39:36 -193.661547 3.2202 BFGS: 17 16:39:36 -194.120963 3.2214 BFGS: 18 16:39:36 -194.579795 3.2250 BFGS: 19 16:39:36 -195.037908 3.2261 BFGS: 20 16:39:37 -195.495435 3.2271 BFGS: 21 16:39:37 -195.952411 3.2281 BFGS: 22 16:39:37 -196.408833 3.2288 BFGS: 23 16:39:37 -196.864736 3.2296 BFGS: 24 16:39:37 -197.320162 3.2301 BFGS: 25 16:39:37 -197.775059 3.2304 BFGS: 26 16:39:37 -198.229447 3.2309 BFGS: 27 16:39:37 -198.683356 3.2311 BFGS: 28 16:39:37 -199.136767 3.2312 BFGS: 29 16:39:37 -199.589684 3.2313 BFGS: 30 16:39:37 -200.042111 3.2311 BFGS: 31 16:39:38 -200.494031 3.2309 BFGS: 32 16:39:38 -200.945447 3.2305 BFGS: 33 16:39:38 -201.396338 3.2299 BFGS: 34 16:39:38 -201.846696 3.2293 BFGS: 35 16:39:38 -202.296525 3.2285 BFGS: 36 16:39:38 -202.745850 3.2279 BFGS: 37 16:39:38 -203.194631 3.2269 BFGS: 38 16:39:38 -203.642854 3.2257 BFGS: 39 16:39:38 -204.090507 3.2243 BFGS: 40 16:39:38 -204.537606 3.2230 BFGS: 41 16:39:38 -204.984156 3.2215 BFGS: 42 16:39:39 -205.430107 3.2200 BFGS: 43 16:39:39 -205.875501 3.2185 BFGS: 44 16:39:39 -206.320252 3.2165 BFGS: 45 16:39:39 -206.764365 3.2143 BFGS: 46 16:39:39 -207.207836 3.2122 BFGS: 47 16:39:39 -207.650626 3.2098 BFGS: 48 16:39:39 -208.092749 3.2073 BFGS: 49 16:39:39 -208.534190 3.2046 BFGS: 50 16:39:40 -208.974929 3.2016 BFGS: 51 16:39:40 -209.414959 3.1987 BFGS: 52 16:39:40 -209.854243 3.1954 BFGS: 53 16:39:40 -210.292780 3.1921 BFGS: 54 16:39:40 -210.730554 3.1885 BFGS: 55 16:39:40 -211.167551 3.1849 BFGS: 56 16:39:40 -211.603803 3.1812 BFGS: 57 16:39:40 -212.039325 3.1776 BFGS: 58 16:39:40 -212.474060 3.1736 BFGS: 59 16:39:41 -212.907977 3.1694 BFGS: 60 16:39:41 -213.341050 3.1651 BFGS: 61 16:39:41 -213.773250 3.1607 BFGS: 62 16:39:41 -214.204559 3.1559 BFGS: 63 16:39:41 -214.634992 3.1512 BFGS: 64 16:39:41 -215.064528 3.1459 BFGS: 65 16:39:41 -215.493176 3.1412 BFGS: 66 16:39:41 -215.920873 3.1356 BFGS: 67 16:39:41 -216.347646 3.1301 BFGS: 68 16:39:41 -216.773471 3.1243 BFGS: 69 16:39:42 -217.198356 3.1185 BFGS: 70 16:39:42 -217.622282 3.1129 BFGS: 71 16:39:42 -218.045194 3.1063 BFGS: 72 16:39:42 -218.467078 3.0999 BFGS: 73 16:39:42 -218.887885 3.0934 BFGS: 74 16:39:42 -219.307634 3.0863 BFGS: 75 16:39:42 -219.726310 3.0791 BFGS: 76 16:39:42 -220.143879 3.0716 BFGS: 77 16:39:42 -220.560358 3.0640 BFGS: 78 16:39:42 -220.975756 3.0562 BFGS: 79 16:39:42 -221.390017 3.0480 BFGS: 80 16:39:42 -221.803127 3.0399 BFGS: 81 16:39:42 -222.215066 3.0317 BFGS: 82 16:39:42 -222.625825 3.0239 BFGS: 83 16:39:42 -223.035353 3.0155 BFGS: 84 16:39:42 -223.443676 3.0065 BFGS: 85 16:39:43 -223.850764 2.9971 BFGS: 86 16:39:43 -224.256616 2.9877 BFGS: 87 16:39:43 -224.661201 2.9779 BFGS: 88 16:39:43 -225.064514 2.9678 BFGS: 89 16:39:43 -225.466532 2.9573 BFGS: 90 16:39:43 -225.867234 2.9471 BFGS: 91 16:39:43 -226.266571 2.9362 BFGS: 92 16:39:43 -226.664557 2.9254 BFGS: 93 16:39:43 -227.061182 2.9141 BFGS: 94 16:39:43 -227.456438 2.9027 BFGS: 95 16:39:43 -227.850285 2.8911 BFGS: 96 16:39:43 -228.242720 2.8791 BFGS: 97 16:39:43 -228.633707 2.8668 BFGS: 98 16:39:43 -229.023249 2.8544 BFGS: 99 16:39:44 -229.411341 2.8417 BFGS: 100 16:39:44 -229.797971 2.8287 BFGS: 101 16:39:44 -230.183109 2.8154 BFGS: 102 16:39:44 -230.566724 2.8021 BFGS: 103 16:39:44 -230.948785 2.7885 BFGS: 104 16:39:44 -231.329272 2.7745 BFGS: 105 16:39:44 -231.708175 2.7601 BFGS: 106 16:39:44 -232.085496 2.7455 BFGS: 107 16:39:44 -232.461206 2.7307 BFGS: 108 16:39:44 -232.835290 2.7157 BFGS: 109 16:39:44 -233.207692 2.7003 BFGS: 110 16:39:44 -233.578432 2.6846 BFGS: 111 16:39:44 -233.947505 2.6686 BFGS: 112 16:39:44 -234.314895 2.6527 BFGS: 113 16:39:45 -234.680595 2.6365 BFGS: 114 16:39:45 -235.044600 2.6200 BFGS: 115 16:39:45 -235.406821 2.6033 BFGS: 116 16:39:45 -235.767262 2.5863 BFGS: 117 16:39:45 -236.125907 2.5685 BFGS: 118 16:39:45 -236.482747 2.5515 BFGS: 119 16:39:45 -236.837701 2.5332 BFGS: 120 16:39:45 -237.190805 2.5163 BFGS: 121 16:39:45 -237.542017 2.5008 BFGS: 122 16:39:45 -237.891295 2.4853 BFGS: 123 16:39:46 -238.238648 2.4692 BFGS: 124 16:39:46 -238.584060 2.4532 BFGS: 125 16:39:46 -238.927495 2.4370 BFGS: 126 16:39:46 -239.268952 2.4203 BFGS: 127 16:39:46 -239.608404 2.4032 BFGS: 128 16:39:46 -239.945797 2.3859 BFGS: 129 16:39:46 -240.281116 2.3682 BFGS: 130 16:39:46 -240.614327 2.3504 BFGS: 131 16:39:46 -240.945436 2.3320 BFGS: 132 16:39:47 -241.274390 2.3136 BFGS: 133 16:39:47 -241.601214 2.2955 BFGS: 134 16:39:47 -241.925915 2.2765 BFGS: 135 16:39:47 -242.248383 2.2569 BFGS: 136 16:39:47 -242.568585 2.2373 BFGS: 137 16:39:47 -242.886509 2.2174 BFGS: 138 16:39:48 -243.202152 2.1972 BFGS: 139 16:39:48 -243.515455 2.1767 BFGS: 140 16:39:48 -243.826423 2.1561 BFGS: 141 16:39:48 -244.135034 2.1349 BFGS: 142 16:39:48 -244.441236 2.1136 BFGS: 143 16:39:48 -244.745014 2.0919 BFGS: 144 16:39:48 -245.046331 2.0697 BFGS: 145 16:39:48 -245.345140 2.0470 BFGS: 146 16:39:48 -245.641399 2.0242 BFGS: 147 16:39:48 -245.935082 2.0007 BFGS: 148 16:39:48 -246.226142 1.9770 BFGS: 149 16:39:48 -246.514560 1.9530 BFGS: 150 16:39:48 -246.800119 1.9290 BFGS: 151 16:39:48 -247.082561 1.9044 BFGS: 152 16:39:49 -247.361843 1.8796 BFGS: 153 16:39:49 -247.637928 1.8543 BFGS: 154 16:39:49 -247.910791 1.8288 BFGS: 155 16:39:49 -248.180437 1.8030 BFGS: 156 16:39:49 -248.446802 1.7765 BFGS: 157 16:39:49 -248.709842 1.7499 BFGS: 158 16:39:49 -248.969515 1.7228 BFGS: 159 16:39:49 -249.225790 1.6955 BFGS: 160 16:39:49 -249.478672 1.6679 BFGS: 161 16:39:49 -249.728094 1.6399 BFGS: 162 16:39:49 -249.974005 1.6117 BFGS: 163 16:39:50 -250.216397 1.5834 BFGS: 164 16:39:50 -250.455194 1.5542 BFGS: 165 16:39:50 -250.690354 1.5246 BFGS: 166 16:39:50 -250.921833 1.4947 BFGS: 167 16:39:50 -251.149615 1.4644 BFGS: 168 16:39:50 -251.373624 1.4340 BFGS: 169 16:39:50 -251.593845 1.4034 BFGS: 170 16:39:50 -251.810226 1.3721 BFGS: 171 16:39:50 -252.022704 1.3403 BFGS: 172 16:39:50 -252.231228 1.3085 BFGS: 173 16:39:50 -252.435767 1.2762 BFGS: 174 16:39:50 -252.636252 1.2433 BFGS: 175 16:39:51 -252.832620 1.2099 BFGS: 176 16:39:51 -253.024863 1.1767 BFGS: 177 16:39:51 -253.212893 1.1426 BFGS: 178 16:39:51 -253.396660 1.1085 BFGS: 179 16:39:51 -253.576082 1.0737 BFGS: 180 16:39:51 -253.751107 1.0389 BFGS: 181 16:39:51 -253.921645 1.0033 BFGS: 182 16:39:51 -254.087643 0.9832 BFGS: 183 16:39:52 -254.249012 0.9699 BFGS: 184 16:39:52 -254.405656 0.9556 BFGS: 185 16:39:52 -254.557515 0.9402 BFGS: 186 16:39:52 -254.704473 0.9238 BFGS: 187 16:39:52 -254.846467 0.9061 BFGS: 188 16:39:52 -254.983416 0.8873 BFGS: 189 16:39:52 -255.115221 0.8673 BFGS: 190 16:39:52 -255.241797 0.8458 BFGS: 191 16:39:52 -255.362993 0.8229 BFGS: 192 16:39:52 -255.478713 0.7985 BFGS: 193 16:39:53 -255.588863 0.7725 BFGS: 194 16:39:53 -255.693319 0.7448 BFGS: 195 16:39:53 -255.791999 0.7154 BFGS: 196 16:39:53 -255.884765 0.6842 BFGS: 197 16:39:53 -255.971487 0.6510 BFGS: 198 16:39:53 -256.052065 0.6156 BFGS: 199 16:39:53 -256.126390 0.5781 BFGS: 200 16:39:53 -256.194335 0.5380 BFGS: 201 16:39:53 -256.255846 0.4954 BFGS: 202 16:39:53 -256.310798 0.4499 BFGS: 203 16:39:53 -256.359169 0.4011 BFGS: 204 16:39:53 -256.400987 0.3486 BFGS: 205 16:39:53 -256.436416 0.2917 BFGS: 206 16:39:53 -256.465948 0.2951 BFGS: 207 16:39:54 -256.490833 0.3444 BFGS: 208 16:39:54 -256.514478 0.3931 BFGS: 209 16:39:54 -256.541479 0.4221 BFGS: 210 16:39:54 -256.591045 0.4217 BFGS: 211 16:39:54 -256.627504 0.3889 BFGS: 212 16:39:54 -256.657564 0.3462 BFGS: 213 16:39:54 -256.682352 0.3001 BFGS: 214 16:39:54 -256.701972 0.2536 BFGS: 215 16:39:54 -256.717067 0.2089 BFGS: 216 16:39:54 -256.728889 0.1778 BFGS: 217 16:39:54 -256.739555 0.2161 BFGS: 218 16:39:54 -256.751644 0.2489 BFGS: 219 16:39:54 -256.766914 0.2757 BFGS: 220 16:39:54 -256.786019 0.2969 BFGS: 221 16:39:54 -256.809106 0.3129 BFGS: 222 16:39:54 -256.835796 0.3236 BFGS: 223 16:39:54 -256.865618 0.3296 BFGS: 224 16:39:55 -256.897953 0.3314 BFGS: 225 16:39:55 -256.932186 0.3290 BFGS: 226 16:39:55 -256.967501 0.3229 BFGS: 227 16:39:55 -257.002803 0.3150 BFGS: 228 16:39:55 -257.034903 0.3127 BFGS: 229 16:39:55 -257.064245 0.3084 BFGS: 230 16:39:55 -257.091165 0.3024 BFGS: 231 16:39:55 -257.115926 0.2956 BFGS: 232 16:39:55 -257.138794 0.2875 BFGS: 233 16:39:55 -257.160017 0.2787 BFGS: 234 16:39:55 -257.179808 0.2694 BFGS: 235 16:39:55 -257.198424 0.2598 BFGS: 236 16:39:55 -257.216109 0.2501 BFGS: 237 16:39:56 -257.233073 0.2399 BFGS: 238 16:39:56 -257.249607 0.2295 BFGS: 239 16:39:56 -257.265889 0.2443 BFGS: 240 16:39:56 -257.282169 0.2617 BFGS: 241 16:39:56 -257.298665 0.2786 BFGS: 242 16:39:56 -257.315544 0.2944 BFGS: 243 16:39:56 -257.332991 0.3092 BFGS: 244 16:39:56 -257.351107 0.3230 BFGS: 245 16:39:56 -257.370019 0.3357 BFGS: 246 16:39:56 -257.389838 0.3467 BFGS: 247 16:39:56 -257.410221 0.3562 BFGS: 248 16:39:57 -257.430848 0.3644 BFGS: 249 16:39:57 -257.451516 0.3706 BFGS: 250 16:39:57 -257.472370 0.3749 BFGS: 251 16:39:57 -257.493455 0.3774 BFGS: 252 16:39:57 -257.514711 0.3782 BFGS: 253 16:39:57 -257.536029 0.3774 BFGS: 254 16:39:57 -257.557311 0.3752 BFGS: 255 16:39:57 -257.578512 0.3710 BFGS: 256 16:39:57 -257.599596 0.3657 BFGS: 257 16:39:57 -257.620294 0.3587 BFGS: 258 16:39:57 -257.640751 0.3507 BFGS: 259 16:39:57 -257.660687 0.3412 BFGS: 260 16:39:57 -257.680207 0.3305 BFGS: 261 16:39:57 -257.699137 0.3189 BFGS: 262 16:39:58 -257.717365 0.3062 BFGS: 263 16:39:58 -257.734892 0.2928 BFGS: 264 16:39:58 -257.751594 0.2785 BFGS: 265 16:39:58 -257.767408 0.2635 BFGS: 266 16:39:58 -257.782337 0.2481 BFGS: 267 16:39:58 -257.796308 0.2321 BFGS: 268 16:39:58 -257.809340 0.2160 BFGS: 269 16:39:58 -257.821333 0.1996 BFGS: 270 16:39:58 -257.832372 0.1828 BFGS: 271 16:39:58 -257.842526 0.1660 BFGS: 272 16:39:58 -257.851797 0.1490 BFGS: 273 16:39:58 -257.860281 0.1329 BFGS: 274 16:39:58 -257.867891 0.1163 BFGS: 275 16:39:58 -257.874872 0.1001 BFGS: 276 16:39:58 -257.881314 0.0842 BFGS: 277 16:39:59 -257.887369 0.0722 BFGS: 278 16:39:59 -257.893182 0.0672 BFGS: 279 16:39:59 -257.898933 0.0671 BFGS: 280 16:39:59 -257.904837 0.0668 BFGS: 281 16:39:59 -257.911147 0.0749 BFGS: 282 16:39:59 -257.918230 0.0821 BFGS: 283 16:39:59 -257.926497 0.0868 BFGS: 284 16:39:59 -257.934993 0.0840 BFGS: 285 16:39:59 -257.941162 0.0730 BFGS: 286 16:39:59 -257.946747 0.0579 BFGS: 287 16:39:59 -257.950858 0.0688 BFGS: 288 16:39:59 -257.954394 0.0792 BFGS: 289 16:39:59 -257.959535 0.0801 BFGS: 290 16:39:59 -257.966761 0.0670 BFGS: 291 16:39:59 -257.971329 0.0638 BFGS: 292 16:39:59 -257.975244 0.0632 BFGS: 293 16:40:00 -257.978781 0.0652 BFGS: 294 16:40:00 -257.982040 0.0661 BFGS: 295 16:40:00 -257.985077 0.0680 BFGS: 296 16:40:00 -257.988078 0.0789 BFGS: 297 16:40:00 -257.991483 0.0912 BFGS: 298 16:40:00 -257.994839 0.0968 BFGS: 299 16:40:00 -257.999869 0.0941 BFGS: 300 16:40:00 -258.003577 0.0821 BFGS: 301 16:40:00 -258.006560 0.0657 BFGS: 302 16:40:00 -258.009873 0.0434 BFGS: 303 16:40:01 -258.013866 0.0360 BFGS: 304 16:40:01 -258.019126 0.0423 BFGS: 305 16:40:01 -258.023131 0.0453 BFGS: 306 16:40:01 -258.026327 0.0458 BFGS: 307 16:40:01 -258.029127 0.0447 BFGS: 308 16:40:01 -258.031700 0.0420 BFGS: 309 16:40:01 -258.034083 0.0378 BFGS: 310 16:40:01 -258.036451 0.0371 BFGS: 311 16:40:01 -258.038692 0.0374 BFGS: 312 16:40:01 -258.041274 0.0368 BFGS: 313 16:40:02 -258.044505 0.0441 BFGS: 314 16:40:02 -258.047185 0.0416 BFGS: 315 16:40:02 -258.049577 0.0330 BFGS: 316 16:40:02 -258.052077 0.0434 BFGS: 317 16:40:02 -258.054248 0.0518 BFGS: 318 16:40:02 -258.055691 0.0513 BFGS: 319 16:40:02 -258.056991 0.0483 BFGS: 320 16:40:02 -258.058327 0.0441 BFGS: 321 16:40:02 -258.059834 0.0451 BFGS: 322 16:40:02 -258.061536 0.0460 BFGS: 323 16:40:03 -258.063509 0.0464 BFGS: 324 16:40:03 -258.065758 0.0462 BFGS: 325 16:40:03 -258.068137 0.0456 BFGS: 326 16:40:03 -258.070585 0.0448 BFGS: 327 16:40:03 -258.073060 0.0439 BFGS: 328 16:40:03 -258.075467 0.0452 BFGS: 329 16:40:03 -258.077876 0.0500 BFGS: 330 16:40:03 -258.080510 0.0554 BFGS: 331 16:40:03 -258.083561 0.0612 BFGS: 332 16:40:03 -258.087122 0.0680 BFGS: 333 16:40:04 -258.091246 0.0753 BFGS: 334 16:40:04 -258.095977 0.0827 BFGS: 335 16:40:04 -258.101361 0.0904 BFGS: 336 16:40:04 -258.107479 0.0992 BFGS: 337 16:40:04 -258.114393 0.1078 BFGS: 338 16:40:04 -258.122288 0.1215 BFGS: 339 16:40:04 -258.131256 0.1295 BFGS: 340 16:40:04 -258.141135 0.1381 BFGS: 341 16:40:04 -258.152037 0.1474 BFGS: 342 16:40:04 -258.164020 0.1570 BFGS: 343 16:40:04 -258.177195 0.1664 BFGS: 344 16:40:04 -258.191563 0.1761 BFGS: 345 16:40:05 -258.207241 0.1862 BFGS: 346 16:40:05 -258.224327 0.1962 BFGS: 347 16:40:05 -258.242892 0.2065 BFGS: 348 16:40:05 -258.263036 0.2170 BFGS: 349 16:40:05 -258.284889 0.2277 BFGS: 350 16:40:05 -258.308483 0.2388 BFGS: 351 16:40:05 -258.333940 0.2499 BFGS: 352 16:40:05 -258.361339 0.2613 BFGS: 353 16:40:05 -258.390813 0.2731 BFGS: 354 16:40:05 -258.422432 0.2848 BFGS: 355 16:40:05 -258.456230 0.2968 BFGS: 356 16:40:06 -258.492330 0.3091 BFGS: 357 16:40:06 -258.530790 0.3217 BFGS: 358 16:40:06 -258.571591 0.3345 BFGS: 359 16:40:06 -258.615038 0.3478 BFGS: 360 16:40:06 -258.661137 0.3615 BFGS: 361 16:40:06 -258.710014 0.3751 BFGS: 362 16:40:06 -258.761623 0.3887 BFGS: 363 16:40:06 -258.815939 0.4030 BFGS: 364 16:40:06 -258.873189 0.4174 BFGS: 365 16:40:06 -258.933296 0.4317 BFGS: 366 16:40:07 -258.996258 0.4463 BFGS: 367 16:40:07 -259.062096 0.4611 BFGS: 368 16:40:07 -259.130876 0.4760 BFGS: 369 16:40:07 -259.202349 0.4909 BFGS: 370 16:40:07 -259.276687 0.5062 BFGS: 371 16:40:07 -259.353818 0.5216 BFGS: 372 16:40:08 -259.433098 0.5368 BFGS: 373 16:40:08 -259.514439 0.5520 BFGS: 374 16:40:08 -259.597708 0.5672 BFGS: 375 16:40:08 -259.682761 0.5822 BFGS: 376 16:40:08 -259.769552 0.5972 BFGS: 377 16:40:08 -259.857812 0.6123 BFGS: 378 16:40:09 -259.947161 0.6270 BFGS: 379 16:40:09 -260.037711 0.6415 BFGS: 380 16:40:09 -260.129176 0.6557 BFGS: 381 16:40:09 -260.221378 0.6700 BFGS: 382 16:40:09 -260.313990 0.6840 BFGS: 383 16:40:09 -260.407020 0.6974 BFGS: 384 16:40:10 -260.500364 0.7108 BFGS: 385 16:40:10 -260.593622 0.7238 BFGS: 386 16:40:10 -260.686637 0.7361 BFGS: 387 16:40:10 -260.779495 0.7482 BFGS: 388 16:40:10 -260.872092 0.7597 BFGS: 389 16:40:10 -260.964320 0.7709 BFGS: 390 16:40:11 -261.056034 0.7819 BFGS: 391 16:40:11 -261.147019 0.7924 BFGS: 392 16:40:11 -261.237414 0.8026 BFGS: 393 16:40:11 -261.327140 0.8124 BFGS: 394 16:40:11 -261.416016 0.8219 BFGS: 395 16:40:11 -261.504089 0.8311 BFGS: 396 16:40:12 -261.591166 0.8399 BFGS: 397 16:40:12 -261.677222 0.8482 BFGS: 398 16:40:12 -261.762299 0.8562 BFGS: 399 16:40:12 -261.846405 0.8637 BFGS: 400 16:40:12 -261.929511 0.8710 BFGS: 401 16:40:12 -262.011600 0.8778 BFGS: 402 16:40:13 -262.092726 0.8842 BFGS: 403 16:40:13 -262.172854 0.8903 BFGS: 404 16:40:13 -262.251938 0.8963 BFGS: 405 16:40:13 -262.329902 0.9016 BFGS: 406 16:40:13 -262.406887 0.9066 BFGS: 407 16:40:13 -262.482806 0.9112 BFGS: 408 16:40:13 -262.557746 0.9151 BFGS: 409 16:40:14 -262.631742 0.9186 BFGS: 410 16:40:14 -262.704831 0.9217 BFGS: 411 16:40:14 -262.777023 0.9246 BFGS: 412 16:40:14 -262.848324 0.9267 BFGS: 413 16:40:14 -262.919020 0.9289 BFGS: 414 16:40:14 -262.988743 0.9303 BFGS: 415 16:40:15 -263.057621 0.9313 BFGS: 416 16:40:15 -263.125747 0.9318 BFGS: 417 16:40:15 -263.193168 0.9320 BFGS: 418 16:40:15 -263.259953 0.9318 BFGS: 419 16:40:15 -263.326047 0.9309 BFGS: 420 16:40:15 -263.391537 0.9295 BFGS: 421 16:40:15 -263.456518 0.9278 BFGS: 422 16:40:16 -263.520857 0.9255 BFGS: 423 16:40:16 -263.584673 0.9227 BFGS: 424 16:40:16 -263.648057 0.9195 BFGS: 425 16:40:16 -263.711024 0.9161 BFGS: 426 16:40:16 -263.773578 0.9118 BFGS: 427 16:40:16 -263.835742 0.9074 BFGS: 428 16:40:17 -263.897583 0.9023 BFGS: 429 16:40:17 -263.959036 0.8965 BFGS: 430 16:40:17 -264.020504 0.8901 BFGS: 431 16:40:17 -264.081704 0.8837 BFGS: 432 16:40:17 -264.142897 0.8770 BFGS: 433 16:40:17 -264.203538 0.8697 BFGS: 434 16:40:18 -264.264250 0.8616 BFGS: 435 16:40:18 -264.324559 0.8529 BFGS: 436 16:40:18 -264.385187 0.8439 BFGS: 437 16:40:18 -264.445578 0.8347 BFGS: 438 16:40:18 -264.506126 0.8237 BFGS: 439 16:40:18 -264.566978 0.8130 BFGS: 440 16:40:19 -264.628116 0.8013 BFGS: 441 16:40:19 -264.689571 0.7892 BFGS: 442 16:40:19 -264.751403 0.7766 BFGS: 443 16:40:19 -264.813566 0.7635 BFGS: 444 16:40:19 -264.876195 0.7503 BFGS: 445 16:40:19 -264.939078 0.7360 BFGS: 446 16:40:19 -265.002552 0.7209 BFGS: 447 16:40:20 -265.066695 0.7062 BFGS: 448 16:40:20 -265.131299 0.6896 BFGS: 449 16:40:20 -265.196905 0.6726 BFGS: 450 16:40:20 -265.263262 0.6552 BFGS: 451 16:40:20 -265.330360 0.6374 BFGS: 452 16:40:20 -265.398286 0.6187 BFGS: 453 16:40:20 -265.467200 0.5991 BFGS: 454 16:40:21 -265.536997 0.5788 BFGS: 455 16:40:21 -265.607849 0.5580 BFGS: 456 16:40:21 -265.679767 0.5367 BFGS: 457 16:40:21 -265.752744 0.5149 BFGS: 458 16:40:21 -265.826719 0.4918 BFGS: 459 16:40:21 -265.902151 0.4685 BFGS: 460 16:40:22 -265.978823 0.4445 BFGS: 461 16:40:22 -266.056745 0.4198 BFGS: 462 16:40:22 -266.135964 0.3942 BFGS: 463 16:40:22 -266.216713 0.3743 BFGS: 464 16:40:22 -266.298992 0.3571 BFGS: 465 16:40:22 -266.383130 0.3460 BFGS: 466 16:40:23 -266.468709 0.3461 BFGS: 467 16:40:23 -266.556530 0.3464 BFGS: 468 16:40:23 -266.646486 0.3456 BFGS: 469 16:40:23 -266.739104 0.3450 BFGS: 470 16:40:23 -266.834115 0.3431 BFGS: 471 16:40:23 -266.932343 0.3416 BFGS: 472 16:40:24 -267.033610 0.3382 BFGS: 473 16:40:24 -267.138693 0.3357 BFGS: 474 16:40:24 -267.247409 0.3308 BFGS: 475 16:40:24 -267.361907 0.3363 BFGS: 476 16:40:24 -267.480505 0.3432 BFGS: 477 16:40:24 -267.606159 0.3497 BFGS: 478 16:40:24 -267.737563 0.3552 BFGS: 479 16:40:25 -267.877768 0.3598 BFGS: 480 16:40:25 -268.026229 0.3629 BFGS: 481 16:40:25 -268.186464 0.3645 BFGS: 482 16:40:25 -268.358871 0.3635 BFGS: 483 16:40:25 -268.540351 0.3597 BFGS: 484 16:40:25 -268.709796 0.3609 BFGS: 485 16:40:26 -268.867233 0.3682 BFGS: 486 16:40:26 -269.016098 0.3717 BFGS: 487 16:40:26 -269.155041 0.3804 BFGS: 488 16:40:26 -269.287945 0.3812 BFGS: 489 16:40:26 -269.412363 0.3734 BFGS: 490 16:40:26 -269.530795 0.3569 BFGS: 491 16:40:26 -269.642714 0.3310 BFGS: 492 16:40:26 -269.748721 0.3113 BFGS: 493 16:40:26 -269.850506 0.3093 BFGS: 494 16:40:27 -269.932677 0.3042 BFGS: 495 16:40:27 -270.005201 0.2981 BFGS: 496 16:40:27 -270.070930 0.2920 BFGS: 497 16:40:27 -270.133082 0.2863 BFGS: 498 16:40:27 -270.193401 0.2811 BFGS: 499 16:40:27 -270.251830 0.2766 BFGS: 500 16:40:27 -270.308644 0.2725 BFGS: 501 16:40:27 -270.363249 0.2694 BFGS: 502 16:40:27 -270.415617 0.2668 BFGS: 503 16:40:27 -270.465317 0.2650 BFGS: 504 16:40:27 -270.512758 0.2642 BFGS: 505 16:40:27 -270.557621 0.2643 BFGS: 506 16:40:27 -270.600741 0.2656 BFGS: 507 16:40:27 -270.641966 0.2684 BFGS: 508 16:40:28 -270.682896 0.2756 BFGS: 509 16:40:28 -270.724093 0.2964 BFGS: 510 16:40:28 -270.769744 0.3156 BFGS: 511 16:40:28 -270.806685 0.3170 BFGS: 512 16:40:28 -270.849765 0.3204 BFGS: 513 16:40:28 -270.892288 0.3267 BFGS: 514 16:40:28 -270.933529 0.3185 BFGS: 515 16:40:28 -270.977394 0.2957 BFGS: 516 16:40:28 -271.018284 0.2684 BFGS: 517 16:40:28 -271.060860 0.2381 BFGS: 518 16:40:28 -271.102472 0.2082 BFGS: 519 16:40:28 -271.142146 0.2079 BFGS: 520 16:40:28 -271.177990 0.2068 BFGS: 521 16:40:28 -271.210448 0.2030 BFGS: 522 16:40:28 -271.240418 0.1952 BFGS: 523 16:40:29 -271.271388 0.1808 BFGS: 524 16:40:29 -271.299282 0.1628 BFGS: 525 16:40:29 -271.325250 0.1450 BFGS: 526 16:40:29 -271.353038 0.1585 BFGS: 527 16:40:29 -271.380375 0.1578 BFGS: 528 16:40:29 -271.409101 0.1498 BFGS: 529 16:40:29 -271.432559 0.1233 BFGS: 530 16:40:29 -271.453494 0.0914 BFGS: 531 16:40:29 -271.463226 0.0916 BFGS: 532 16:40:29 -271.475751 0.0783 BFGS: 533 16:40:29 -271.482338 0.0554 BFGS: 534 16:40:29 -271.485630 0.0570 BFGS: 535 16:40:29 -271.489152 0.0548 BFGS: 536 16:40:29 -271.493406 0.0491 BFGS: 537 16:40:29 -271.498018 0.0400 BFGS: 538 16:40:29 -271.502298 0.0405 BFGS: 539 16:40:30 -271.505461 0.0428 BFGS: 540 16:40:30 -271.507334 0.0371 BFGS: 541 16:40:30 -271.508552 0.0366 BFGS: 542 16:40:30 -271.509772 0.0350 BFGS: 543 16:40:30 -271.511241 0.0344 BFGS: 544 16:40:30 -271.512924 0.0388 BFGS: 545 16:40:30 -271.514588 0.0400 BFGS: 546 16:40:30 -271.516041 0.0372 BFGS: 547 16:40:30 -271.517276 0.0343 BFGS: 548 16:40:30 -271.518573 0.0366 BFGS: 549 16:40:30 -271.520150 0.0326 BFGS: 550 16:40:30 -271.521845 0.0344 BFGS: 551 16:40:30 -271.523296 0.0400 BFGS: 552 16:40:30 -271.524289 0.0399 BFGS: 553 16:40:30 -271.525075 0.0354 BFGS: 554 16:40:30 -271.525940 0.0400 BFGS: 555 16:40:30 -271.526884 0.0448 BFGS: 556 16:40:30 -271.527756 0.0406 BFGS: 557 16:40:31 -271.528499 0.0354 BFGS: 558 16:40:31 -271.529266 0.0328 BFGS: 559 16:40:31 -271.530162 0.0273 BFGS: 560 16:40:31 -271.531110 0.0250 BFGS: 561 16:40:31 -271.531866 0.0210 BFGS: 562 16:40:31 -271.532396 0.0212 BFGS: 563 16:40:31 -271.532865 0.0214 BFGS: 564 16:40:31 -271.533448 0.0258 BFGS: 565 16:40:31 -271.534224 0.0369 BFGS: 566 16:40:31 -271.535247 0.0403 BFGS: 567 16:40:31 -271.536299 0.0315 BFGS: 568 16:40:31 -271.537051 0.0169 BFGS: 569 16:40:31 -271.537418 0.0137 BFGS: 570 16:40:31 -271.537604 0.0140 BFGS: 571 16:40:31 -271.537787 0.0141 BFGS: 572 16:40:31 -271.537986 0.0132 BFGS: 573 16:40:31 -271.538155 0.0135 BFGS: 574 16:40:31 -271.538270 0.0126 BFGS: 575 16:40:32 -271.538353 0.0108 BFGS: 576 16:40:32 -271.538451 0.0084 BFGS: 577 16:40:32 -271.538552 0.0061 BFGS: 578 16:40:32 -271.538634 0.0078 BFGS: 579 16:40:32 -271.538695 0.0080 BFGS: 580 16:40:32 -271.538763 0.0068 BFGS: 581 16:40:32 -271.538853 0.0072 BFGS: 582 16:40:32 -271.538965 0.0073 BFGS: 583 16:40:32 -271.539059 0.0075 BFGS: 584 16:40:32 -271.539115 0.0064 BFGS: 585 16:40:32 -271.539153 0.0046 BFGS: 586 16:40:32 -271.539182 0.0033 BFGS: 587 16:40:32 -271.539200 0.0029 BFGS: 588 16:40:32 -271.539209 0.0025 BFGS: 589 16:40:32 -271.539215 0.0020 BFGS: 590 16:40:32 -271.539220 0.0015 BFGS: 591 16:40:32 -271.539224 0.0010 BFGS: 592 16:40:32 -271.539226 0.0006 BFGS: 593 16:40:32 -271.539227 0.0006 BFGS: 594 16:40:32 -271.539228 0.0005 BFGS: 595 16:40:32 -271.539228 0.0005 BFGS: 596 16:40:32 -271.539228 0.0004 BFGS: 597 16:40:32 -271.539228 0.0002 BFGS: 598 16:40:32 -271.539229 0.0002 BFGS: 599 16:40:32 -271.539229 0.0001 BFGS: 600 16:40:32 -271.539229 0.0001 BFGS: 601 16:40:32 -271.539229 0.0001 BFGS: 602 16:40:32 -271.539229 0.0001 BFGS: 603 16:40:32 -271.539229 0.0001 BFGS: 604 16:40:33 -271.539229 0.0000 BFGS: 605 16:40:33 -271.539229 0.0000 BFGS: 606 16:40:33 -271.539229 0.0000 BFGS: 607 16:40:33 -271.539229 0.0000 BFGS: 608 16:40:33 -271.539229 0.0000 BFGS: 609 16:40:33 -271.539229 0.0000 BFGS: 610 16:40:33 -271.539229 0.0000 BFGS: 611 16:40:33 -271.539229 0.0000 BFGS: 612 16:40:33 -271.539229 0.0000 BFGS: 613 16:40:33 -271.539229 0.0000 BFGS: 614 16:40:33 -271.539229 0.0000 BFGS: 615 16:40:33 -271.539229 0.0000 BFGS: 616 16:40:33 -271.539229 0.0000 BFGS: 617 16:40:33 -271.539229 0.0000 BFGS: 618 16:40:33 -271.539229 0.0000 BFGS: 619 16:40:33 -271.539229 0.0000 BFGS: 620 16:40:33 -271.539229 0.0000 BFGS: 621 16:40:33 -271.539229 0.0000 BFGS: 622 16:40:33 -271.539229 0.0000 BFGS: 623 16:40:33 -271.539229 0.0000 BFGS: 624 16:40:33 -271.539229 0.0000 BFGS: 625 16:40:33 -271.539229 0.0000 BFGS: 626 16:40:33 -271.539229 0.0000 BFGS: 627 16:40:33 -271.539229 0.0000 BFGS: 628 16:40:33 -271.539229 0.0000 BFGS: 629 16:40:33 -271.539229 0.0000 BFGS: 630 16:40:33 -271.539229 0.0000 BFGS: 631 16:40:33 -271.539229 0.0000 BFGS: 632 16:40:34 -271.539229 0.0000 BFGS: 633 16:40:34 -271.539229 0.0000 BFGS: 634 16:40:34 -271.539229 0.0000 BFGS: 635 16:40:34 -271.539229 0.0000 BFGS: 636 16:40:34 -271.539229 0.0000 BFGS: 637 16:40:34 -271.539229 0.0000 BFGS: 638 16:40:34 -271.539229 0.0000 BFGS: 639 16:40:34 -271.539229 0.0000 BFGS: 640 16:40:34 -271.539229 0.0000 BFGS: 641 16:40:34 -271.539229 0.0000 BFGS: 642 16:40:34 -271.539229 0.0000 BFGS: 643 16:40:34 -271.539229 0.0000 BFGS: 644 16:40:34 -271.539229 0.0000 BFGS: 645 16:40:34 -271.539229 0.0000 BFGS: 646 16:40:34 -271.539229 0.0000 BFGS: 647 16:40:34 -271.539229 0.0000 BFGS: 648 16:40:34 -271.539229 0.0000 BFGS: 649 16:40:34 -271.539229 0.0000 Minimization converged after 649 steps. Maximum force component: 8.974074514607042e-09 eV/Angstrom Maximum stress component: 6.98886182358969e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] basis = [[6.25001568e-01 0.00000000e+00 0.00000000e+00] [3.74998432e-01 0.00000000e+00 5.00000000e-01] [1.25001568e-01 5.00000000e-01 1.08940016e-32] [8.74998432e-01 5.00000000e-01 5.00000000e-01] [3.75001276e-01 7.50000661e-01 1.00000000e+00] [6.24998724e-01 2.49999339e-01 5.00000000e-01] [6.24998724e-01 7.50000661e-01 5.00000000e-01] [3.75001276e-01 2.49999339e-01 1.20954118e-11] [8.75001276e-01 2.50000661e-01 1.00000000e+00] [1.24998724e-01 7.49999339e-01 5.00000000e-01] [1.24998724e-01 2.50000661e-01 5.00000000e-01] [8.75001276e-01 7.49999339e-01 1.20954117e-11] [1.25000525e-01 1.00000000e+00 9.52602866e-01] [8.74999475e-01 4.73723056e-10 4.52602866e-01] [8.74999475e-01 1.00000000e+00 5.47397134e-01] [1.25000525e-01 4.73723056e-10 4.73971339e-02] [6.25000525e-01 5.00000000e-01 9.52602866e-01] [3.74999475e-01 5.00000000e-01 4.52602866e-01] [3.74999475e-01 5.00000000e-01 5.47397134e-01] [6.25000525e-01 5.00000000e-01 4.73971339e-02] [3.90081119e-01 1.02670691e-10 9.06701611e-01] [6.09918881e-01 1.00000000e+00 4.06701611e-01] [6.09918881e-01 1.02670691e-10 5.93298389e-01] [3.90081119e-01 1.00000000e+00 9.32983888e-02] [8.90081119e-01 5.00000000e-01 9.06701611e-01] [1.09918881e-01 5.00000000e-01 4.06701611e-01] [1.09918881e-01 5.00000000e-01 5.93298389e-01] [8.90081119e-01 5.00000000e-01 9.32983888e-02] [8.59917372e-01 8.06568146e-11 9.06702951e-01] [1.40082628e-01 1.00000000e+00 4.06702951e-01] [1.40082628e-01 8.06568146e-11 5.93297049e-01] [8.59917372e-01 1.00000000e+00 9.32970490e-02] [3.59917372e-01 5.00000000e-01 9.06702951e-01] [6.40082628e-01 5.00000000e-01 4.06702951e-01] [6.40082628e-01 5.00000000e-01 5.93297049e-01] [3.59917372e-01 5.00000000e-01 9.32970490e-02] [6.24999915e-01 2.49572668e-01 8.68009367e-01] [3.75000085e-01 7.50427332e-01 3.68009367e-01] [3.75000085e-01 2.49572668e-01 6.31990633e-01] [6.24999915e-01 7.50427332e-01 1.31990633e-01] [1.24999915e-01 7.49572668e-01 8.68009367e-01] [8.75000085e-01 2.50427332e-01 3.68009367e-01] [8.75000085e-01 7.49572668e-01 6.31990633e-01] [1.24999915e-01 2.50427332e-01 1.31990633e-01] [6.24999915e-01 7.50427331e-01 8.68009367e-01] [3.75000085e-01 2.49572669e-01 3.68009367e-01] [3.75000085e-01 7.50427331e-01 6.31990633e-01] [6.24999915e-01 2.49572669e-01 1.31990633e-01] [1.24999915e-01 2.50427331e-01 8.68009367e-01] [8.75000085e-01 7.49572669e-01 3.68009367e-01] [8.75000085e-01 2.50427331e-01 6.31990633e-01] [1.24999915e-01 7.49572669e-01 1.31990633e-01] [3.74999947e-01 2.50005393e-01 8.12418213e-01] [6.25000053e-01 7.49994607e-01 3.12418213e-01] [6.25000053e-01 2.50005393e-01 6.87581787e-01] [3.74999947e-01 7.49994607e-01 1.87581787e-01] [8.74999947e-01 7.50005393e-01 8.12418213e-01] [1.25000053e-01 2.49994607e-01 3.12418213e-01] [1.25000053e-01 7.50005393e-01 6.87581787e-01] [8.74999947e-01 2.49994607e-01 1.87581787e-01] [6.25013115e-01 9.93172211e-11 7.78450260e-01] [3.74986885e-01 1.00000000e+00 2.78450260e-01] [3.74986885e-01 9.93172211e-11 7.21549740e-01] [6.25013115e-01 1.00000000e+00 2.21549740e-01] [1.25013115e-01 5.00000000e-01 7.78450260e-01] [8.74986885e-01 5.00000000e-01 2.78450260e-01] [8.74986885e-01 5.00000000e-01 7.21549740e-01] [1.25013115e-01 5.00000000e-01 2.21549740e-01] [3.74999947e-01 7.49994607e-01 8.12418213e-01] [6.25000053e-01 2.50005393e-01 3.12418213e-01] [6.25000053e-01 7.49994607e-01 6.87581787e-01] [3.74999947e-01 2.50005393e-01 1.87581787e-01] [8.74999947e-01 2.49994607e-01 8.12418213e-01] [1.25000053e-01 7.50005393e-01 3.12418213e-01] [1.25000053e-01 2.49994607e-01 6.87581787e-01] [8.74999947e-01 7.50005393e-01 1.87581787e-01] [1.24986866e-01 5.56885649e-11 7.78477429e-01] [8.75013134e-01 1.00000000e+00 2.78477429e-01] [8.75013134e-01 5.56885649e-11 7.21522571e-01] [1.24986866e-01 1.00000000e+00 2.21522571e-01] [6.24986866e-01 5.00000000e-01 7.78477429e-01] [3.75013134e-01 5.00000000e-01 2.78477429e-01] [3.75013134e-01 5.00000000e-01 7.21522571e-01] [6.24986866e-01 5.00000000e-01 2.21522571e-01]] cellpar = Cell([15.57656195215127, 9.36756821561709, 45.784768948025544]) forces = [[ 3.61244168e-09 0.00000000e+00 1.41085212e-31] [-3.61244168e-09 0.00000000e+00 1.41085212e-31] [ 3.61244168e-09 0.00000000e+00 7.05426060e-32] [-3.61244168e-09 0.00000000e+00 7.05426060e-32] [-4.02796075e-09 1.64834385e-09 1.61483572e-09] [ 4.02796075e-09 -1.64834385e-09 1.61483572e-09] [ 4.02796075e-09 1.64834385e-09 -1.61483572e-09] [-4.02796075e-09 -1.64834385e-09 -1.61483572e-09] [-4.02796075e-09 1.64834385e-09 1.61483572e-09] [ 4.02796075e-09 -1.64834385e-09 1.61483572e-09] [ 4.02796075e-09 1.64834385e-09 -1.61483572e-09] [-4.02796075e-09 -1.64834385e-09 -1.61483572e-09] [ 3.57925495e-09 -2.37063624e-09 -1.80852084e-09] [-3.57925495e-09 2.37063624e-09 -1.80852084e-09] [-3.57925495e-09 -2.37063624e-09 1.80852084e-09] [ 3.57925495e-09 2.37063624e-09 1.80852084e-09] [ 3.57925495e-09 -2.37063624e-09 -1.80852084e-09] [-3.57925495e-09 2.37063624e-09 -1.80852084e-09] [-3.57925495e-09 -2.37063624e-09 1.80852084e-09] [ 3.57925495e-09 2.37063624e-09 1.80852084e-09] [-5.31371656e-09 -3.64917353e-10 3.95818442e-11] [ 5.31371656e-09 3.64917353e-10 3.95818442e-11] [ 5.31371656e-09 -3.64917353e-10 -3.95818442e-11] [-5.31371656e-09 3.64917353e-10 -3.95818442e-11] [-5.31371656e-09 -3.64917353e-10 3.95818442e-11] [ 5.31371656e-09 3.64917353e-10 3.95818442e-11] [ 5.31371656e-09 -3.64917353e-10 -3.95818442e-11] [-5.31371656e-09 3.64917353e-10 -3.95818442e-11] [ 5.25824536e-09 -4.00814129e-09 4.50302735e-09] [-5.25824536e-09 4.00814129e-09 4.50302735e-09] [-5.25824536e-09 -4.00814129e-09 -4.50302735e-09] [ 5.25824536e-09 4.00814129e-09 -4.50302735e-09] [ 5.25824536e-09 -4.00814129e-09 4.50302735e-09] [-5.25824536e-09 4.00814129e-09 4.50302735e-09] [-5.25824536e-09 -4.00814129e-09 -4.50302735e-09] [ 5.25824536e-09 4.00814129e-09 -4.50302735e-09] [-6.93728528e-09 1.01959049e-09 2.62767344e-09] [ 6.93728528e-09 -1.01959049e-09 2.62767344e-09] [ 6.93728528e-09 1.01959049e-09 -2.62767344e-09] [-6.93728528e-09 -1.01959049e-09 -2.62767344e-09] [-6.93728528e-09 1.01959049e-09 2.62767344e-09] [ 6.93728528e-09 -1.01959049e-09 2.62767344e-09] [ 6.93728528e-09 1.01959049e-09 -2.62767344e-09] [-6.93728528e-09 -1.01959049e-09 -2.62767344e-09] [ 5.14442155e-09 7.47315531e-09 -3.49991519e-09] [-5.14442155e-09 -7.47315531e-09 -3.49991519e-09] [-5.14442155e-09 7.47315531e-09 3.49991519e-09] [ 5.14442155e-09 -7.47315531e-09 3.49991519e-09] [ 5.14442155e-09 7.47315531e-09 -3.49991519e-09] [-5.14442155e-09 -7.47315531e-09 -3.49991519e-09] [-5.14442155e-09 7.47315531e-09 3.49991519e-09] [ 5.14442155e-09 -7.47315531e-09 3.49991519e-09] [-3.09573109e-11 4.10472075e-09 -2.13425882e-09] [ 3.09573109e-11 -4.10472075e-09 -2.13425882e-09] [ 3.09573109e-11 4.10472075e-09 2.13425882e-09] [-3.09573109e-11 -4.10472075e-09 2.13425882e-09] [-3.09573109e-11 4.10472075e-09 -2.13425882e-09] [ 3.09573109e-11 -4.10472075e-09 -2.13425882e-09] [ 3.09573109e-11 4.10472075e-09 2.13425882e-09] [-3.09573109e-11 -4.10472075e-09 2.13425882e-09] [ 2.40903736e-09 -7.75206568e-09 6.28343650e-09] [-2.40903736e-09 7.75206568e-09 6.28343650e-09] [-2.40903736e-09 -7.75206568e-09 -6.28343650e-09] [ 2.40903736e-09 7.75206568e-09 -6.28343650e-09] [ 2.40903736e-09 -7.75206568e-09 6.28343650e-09] [-2.40903736e-09 7.75206568e-09 6.28343650e-09] [-2.40903736e-09 -7.75206568e-09 -6.28343650e-09] [ 2.40903736e-09 7.75206568e-09 -6.28343650e-09] [ 1.27765298e-09 5.28512522e-09 8.97407451e-09] [-1.27765298e-09 -5.28512522e-09 8.97407451e-09] [-1.27765298e-09 5.28512522e-09 -8.97407451e-09] [ 1.27765298e-09 -5.28512522e-09 -8.97407451e-09] [ 1.27765298e-09 5.28512522e-09 8.97407451e-09] [-1.27765298e-09 -5.28512522e-09 8.97407451e-09] [-1.27765298e-09 5.28512522e-09 -8.97407451e-09] [ 1.27765298e-09 -5.28512522e-09 -8.97407451e-09] [-7.88266028e-11 -4.39177774e-09 1.98862887e-09] [ 7.88266028e-11 4.39177774e-09 1.98862887e-09] [ 7.88266028e-11 -4.39177774e-09 -1.98862887e-09] [-7.88266028e-11 4.39177774e-09 -1.98862887e-09] [-7.88266028e-11 -4.39177774e-09 1.98862887e-09] [ 7.88266028e-11 4.39177774e-09 1.98862887e-09] [ 7.88266028e-11 -4.39177774e-09 -1.98862887e-09] [-7.88266028e-11 4.39177774e-09 -1.98862887e-09]] stress = [ 6.98886182e-11 -2.79705996e-11 4.01795804e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.232609864655179 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC84_20_a10c, while relaxed is A_oC84_63_c5fg2h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.