element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB13C6_oP80_57_c_d6e_2d2e Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6409', '0.98482133', '2.6512822', '0.20686666', '0.27070193', '0.21522786', '0.10464451', '0.063592033', '0.3896812', '0.32178672', '0.11206037', '0.97426296', '0.20451515', '0.38747321', '0.41132635', '0.20067849', '0.64410876', '0.93637138', '0.085270522', '0.6867369', '0.14905925', '0.1242433', '0.96221102', '0.32436775', '0.080893944', '0.7789768', '0.47249254', '0.083473287', '0.39979911', '0.52479698', '0.37230037', '0.15584825', '0.86159505', '0.38762373'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.20686666 0.25 0. ] [0.27070193 0.21522786 0.25 ] [0.11206037 0.97426296 0.20451515] [0.38747321 0.41132635 0.20067849] [0.64410876 0.93637138 0.08527052] [0.6867369 0.14905925 0.1242433 ] [0.96221102 0.32436775 0.08089394] [0.7789768 0.47249254 0.08347329] [0.10464451 0.06359203 0.25 ] [0.3896812 0.32178672 0.25 ] [0.39979911 0.52479698 0.37230037] [0.15584825 0.86159505 0.38762373]] spacegroup = 57 cell = [[6.6409, 0, 0], [0, 6.5401, 0], [0, 0, 17.6069]] ========================================= Step Time Energy fmax BFGS: 0 07:06:18 -275.001684 11.831786 BFGS: 1 07:06:19 -280.420759 11.051570 BFGS: 2 07:06:19 -280.639079 20.214753 BFGS: 3 07:06:20 -284.213357 7.308224 BFGS: 4 07:06:20 -278.551030 21.183287 BFGS: 5 07:06:21 -285.814587 10.585605 BFGS: 6 07:06:22 -285.689422 15.961625 BFGS: 7 07:06:23 -290.483012 7.786698 BFGS: 8 07:06:25 -294.275312 5.717088 BFGS: 9 07:06:26 -298.002445 7.056849 BFGS: 10 07:06:27 -300.680650 13.871368 BFGS: 11 07:06:28 -307.295799 15.851304 BFGS: 12 07:06:28 -314.562652 10.684633 BFGS: 13 07:06:30 -321.356475 12.640334 BFGS: 14 07:06:31 -327.683420 16.856460 BFGS: 15 07:06:31 -331.419760 22.723738 BFGS: 16 07:06:32 -336.068222 18.727063 BFGS: 17 07:06:33 -342.135862 15.373802 BFGS: 18 07:06:33 -346.396514 10.680289 BFGS: 19 07:06:34 -349.419973 8.967064 BFGS: 20 07:06:34 -352.177070 7.571393 BFGS: 21 07:06:35 -354.938456 10.119554 BFGS: 22 07:06:36 -357.704068 13.379299 BFGS: 23 07:06:37 -360.426675 17.346338 BFGS: 24 07:06:38 -362.941649 21.670084 BFGS: 25 07:06:38 -365.341651 27.769692 BFGS: 26 07:06:39 -367.619589 30.240289 BFGS: 27 07:06:40 -368.965010 40.899784 BFGS: 28 07:06:41 -370.063241 36.545754 BFGS: 29 07:06:42 -374.341544 34.125181 BFGS: 30 07:06:43 -380.746334 30.276768 BFGS: 31 07:06:45 -385.809884 21.650416 BFGS: 32 07:06:46 -389.645546 29.530197 BFGS: 33 07:06:47 -393.689908 20.474301 BFGS: 34 07:06:48 -398.065099 11.542840 BFGS: 35 07:06:49 -401.916368 15.967675 BFGS: 36 07:06:49 -406.142611 28.698149 BFGS: 37 07:06:50 -409.515483 35.169957 BFGS: 38 07:06:51 -415.536625 33.181942 BFGS: 39 07:06:52 -420.745538 31.746954 BFGS: 40 07:06:52 -426.079065 29.492823 BFGS: 41 07:06:53 -431.730032 29.766345 BFGS: 42 07:06:54 -438.084972 45.566682 BFGS: 43 07:06:55 -441.778917 74.164068 BFGS: 44 07:06:56 -446.994210 50.066246 BFGS: 45 07:06:57 -456.272884 38.279938 BFGS: 46 07:06:58 -463.807758 34.755227 BFGS: 47 07:06:59 -470.748591 32.777067 BFGS: 48 07:07:00 -477.872862 31.263073 BFGS: 49 07:07:01 -485.177781 30.032178 BFGS: 50 07:07:01 -492.559209 29.197220 BFGS: 51 07:07:02 -500.583404 28.726262 BFGS: 52 07:07:03 -507.382324 27.827181 BFGS: 53 07:07:04 -514.648550 31.030504 BFGS: 54 07:07:06 -519.496155 29.717186 BFGS: 55 07:07:07 -523.144190 32.425394 BFGS: 56 07:07:08 -525.705562 35.021715 BFGS: 57 07:07:08 -528.005275 36.673936 BFGS: 58 07:07:10 -530.430286 38.276607 BFGS: 59 07:07:11 -532.990486 39.417927 BFGS: 60 07:07:13 -535.675954 40.322153 BFGS: 61 07:07:13 -538.517250 41.035624 BFGS: 62 07:07:14 -541.458809 41.513809 BFGS: 63 07:07:15 -544.478876 41.853872 BFGS: 64 07:07:16 -547.548412 42.027062 BFGS: 65 07:07:16 -550.608693 42.024077 BFGS: 66 07:07:17 -553.604380 41.774899 BFGS: 67 07:07:18 -556.389525 41.243680 BFGS: 68 07:07:19 -558.995921 40.261824 BFGS: 69 07:07:19 -561.572257 38.931897 BFGS: 70 07:07:20 -564.332372 37.349114 BFGS: 71 07:07:21 -567.094264 35.371770 BFGS: 72 07:07:22 -569.828657 33.376404 BFGS: 73 07:07:23 -572.346817 30.734961 BFGS: 74 07:07:24 -574.761008 28.019509 BFGS: 75 07:07:24 -576.945435 25.016030 BFGS: 76 07:07:25 -579.041807 21.867611 BFGS: 77 07:07:26 -580.898543 19.380121 BFGS: 78 07:07:26 -582.727266 16.759789 BFGS: 79 07:07:27 -584.457844 17.210511 BFGS: 80 07:07:27 -586.134471 17.134513 BFGS: 81 07:07:28 -587.866154 17.550832 BFGS: 82 07:07:29 -589.595373 17.710053 BFGS: 83 07:07:29 -591.354656 17.868914 BFGS: 84 07:07:30 -593.380459 18.052090 BFGS: 85 07:07:30 -596.349660 17.954741 BFGS: 86 07:07:31 -603.373885 18.593871 BFGS: 87 07:07:31 -615.476510 20.141978 BFGS: 88 07:07:32 -620.332751 20.500146 BFGS: 89 07:07:33 -626.404964 18.742995 BFGS: 90 07:07:33 -630.814626 21.713878 BFGS: 91 07:07:34 -634.009740 21.920273 BFGS: 92 07:07:35 -636.288071 21.987735 BFGS: 93 07:07:36 -638.189263 21.861549 BFGS: 94 07:07:37 -639.840269 21.553683 BFGS: 95 07:07:38 -641.340649 21.237243 BFGS: 96 07:07:39 -642.809455 20.702145 BFGS: 97 07:07:40 -644.222918 20.048015 BFGS: 98 07:07:41 -645.655716 19.211069 BFGS: 99 07:07:43 -647.062118 18.153408 BFGS: 100 07:07:44 -648.469116 16.893663 BFGS: 101 07:07:45 -649.806551 15.403025 BFGS: 102 07:07:47 -651.051442 13.731028 BFGS: 103 07:07:47 -652.140809 12.013374 BFGS: 104 07:07:48 -653.107632 10.309760 BFGS: 105 07:07:49 -654.005065 9.112204 BFGS: 106 07:07:50 -654.905933 9.769854 BFGS: 107 07:07:51 -655.819741 10.847344 BFGS: 108 07:07:52 -656.724498 11.797259 BFGS: 109 07:07:54 -657.593740 12.830825 BFGS: 110 07:07:55 -658.415963 13.759347 BFGS: 111 07:07:56 -659.200523 14.730396 BFGS: 112 07:07:57 -659.962764 15.631647 BFGS: 113 07:07:58 -660.717576 16.540471 BFGS: 114 07:07:59 -661.475285 17.394820 BFGS: 115 07:08:00 -662.242316 18.236563 BFGS: 116 07:08:01 -663.023113 19.037118 BFGS: 117 07:08:02 -663.818772 19.821064 BFGS: 118 07:08:03 -664.627345 20.576189 BFGS: 119 07:08:04 -665.448812 21.317544 BFGS: 120 07:08:05 -666.284504 22.034205 BFGS: 121 07:08:06 -667.133213 22.732292 BFGS: 122 07:08:07 -667.994473 23.422145 BFGS: 123 07:08:08 -668.865124 24.090436 BFGS: 124 07:08:09 -669.742312 24.743355 BFGS: 125 07:08:10 -670.627296 25.378183 BFGS: 126 07:08:11 -671.518728 25.995431 BFGS: 127 07:08:12 -672.416040 26.592502 BFGS: 128 07:08:13 -673.316626 27.160349 BFGS: 129 07:08:14 -674.224676 27.690082 BFGS: 130 07:08:15 -675.149857 28.218299 BFGS: 131 07:08:15 -676.106189 28.717727 BFGS: 132 07:08:17 -677.123522 29.222806 BFGS: 133 07:08:17 -678.204328 29.703415 BFGS: 134 07:08:19 -679.301205 30.152006 BFGS: 135 07:08:19 -680.502017 30.536294 BFGS: 136 07:08:20 -681.904502 30.940015 BFGS: 137 07:08:21 -683.627034 31.291564 BFGS: 138 07:08:22 -685.844332 31.666352 BFGS: 139 07:08:23 -688.765046 31.924150 BFGS: 140 07:08:24 -692.505887 32.176872 BFGS: 141 07:08:24 -696.016416 32.150070 BFGS: 142 07:08:25 -697.558267 32.240711 BFGS: 143 07:08:26 -698.711015 32.341627 BFGS: 144 07:08:26 -699.659477 32.454800 BFGS: 145 07:08:27 -700.669747 31.926904 BFGS: 146 07:08:28 -701.732866 31.345513 BFGS: 147 07:08:29 -702.823543 30.708848 BFGS: 148 07:08:30 -703.918544 30.068126 BFGS: 149 07:08:31 -705.014220 29.432622 BFGS: 150 07:08:32 -706.104222 28.796159 BFGS: 151 07:08:32 -707.192175 28.168350 BFGS: 152 07:08:33 -708.276854 27.536118 BFGS: 153 07:08:34 -709.361891 26.891901 BFGS: 154 07:08:35 -710.446486 26.236789 BFGS: 155 07:08:36 -711.534891 25.550342 BFGS: 156 07:08:37 -712.624764 24.854853 BFGS: 157 07:08:38 -713.722308 24.102306 BFGS: 158 07:08:40 -714.822191 23.363803 BFGS: 159 07:08:41 -715.935932 23.022625 BFGS: 160 07:08:43 -717.049603 22.910602 BFGS: 161 07:08:44 -718.179962 22.873135 BFGS: 162 07:08:45 -719.316398 22.766455 BFGS: 163 07:08:46 -720.464571 22.695670 BFGS: 164 07:08:47 -721.627760 22.607697 BFGS: 165 07:08:49 -722.799637 22.520093 BFGS: 166 07:08:50 -723.994053 22.439492 BFGS: 167 07:08:52 -725.196624 22.363458 BFGS: 168 07:08:53 -726.415027 22.288238 BFGS: 169 07:08:54 -727.640314 22.220769 BFGS: 170 07:08:55 -728.879316 22.151305 BFGS: 171 07:08:56 -730.120626 22.097327 BFGS: 172 07:08:57 -731.373749 22.051290 BFGS: 173 07:08:58 -732.626599 22.014075 BFGS: 174 07:08:58 -733.884540 21.988678 BFGS: 175 07:08:59 -735.148418 21.957813 BFGS: 176 07:09:00 -736.407151 21.955048 BFGS: 177 07:09:01 -737.671503 21.956930 BFGS: 178 07:09:03 -738.927507 21.975117 BFGS: 179 07:09:04 -740.188646 21.997964 BFGS: 180 07:09:05 -741.438900 22.036209 BFGS: 181 07:09:05 -742.696604 22.078570 BFGS: 182 07:09:07 -743.941848 22.136170 BFGS: 183 07:09:07 -745.196669 22.200295 BFGS: 184 07:09:08 -746.440557 22.271240 BFGS: 185 07:09:09 -747.695954 22.351460 BFGS: 186 07:09:10 -748.939001 22.441011 BFGS: 187 07:09:10 -750.199219 22.537853 BFGS: 188 07:09:12 -751.449065 22.644822 BFGS: 189 07:09:13 -752.712551 22.765724 BFGS: 190 07:09:14 -753.974998 22.841565 BFGS: 191 07:09:15 -755.389390 23.307835 BFGS: 192 07:09:15 -756.753035 23.587639 BFGS: 193 07:09:16 -758.163088 23.574477 BFGS: 194 07:09:17 -759.674686 23.836499 BFGS: 195 07:09:17 -761.317382 23.594143 BFGS: 196 07:09:18 -762.806356 20.920382 BFGS: 197 07:09:19 -764.859594 21.097021 BFGS: 198 07:09:20 -767.143844 21.219475 BFGS: 199 07:09:21 -770.182755 21.373897 BFGS: 200 07:09:22 -773.300881 23.455929 BFGS: 201 07:09:23 -777.358183 22.969111 BFGS: 202 07:09:24 -782.367317 22.507170 BFGS: 203 07:09:25 -788.990372 22.205715 BFGS: 204 07:09:26 -797.735878 21.776961 BFGS: 205 07:09:27 -807.982180 21.582817 BFGS: 206 07:09:28 -819.885676 21.401808 BFGS: 207 07:09:29 -833.998627 21.517389 BFGS: 208 07:09:29 -850.206103 23.399123 BFGS: 209 07:09:31 -862.096806 31.375854 BFGS: 210 07:09:31 -867.836777 27.178176 BFGS: 211 07:09:32 -870.426741 24.265699 BFGS: 212 07:09:33 -872.329335 26.052250 BFGS: 213 07:09:34 -873.823672 25.451704 BFGS: 214 07:09:35 -875.204939 26.044644 BFGS: 215 07:09:36 -876.505013 25.716067 BFGS: 216 07:09:37 -877.760863 25.807349 BFGS: 217 07:09:38 -878.993496 25.644254 BFGS: 218 07:09:39 -880.206811 25.558692 BFGS: 219 07:09:39 -881.414911 25.368034 BFGS: 220 07:09:40 -882.615115 25.196387 BFGS: 221 07:09:41 -883.816445 24.951664 BFGS: 222 07:09:41 -885.016940 24.688331 BFGS: 223 07:09:42 -886.258114 24.435517 BFGS: 224 07:09:43 -887.644892 24.561278 BFGS: 225 07:09:43 -889.523903 25.137863 BFGS: 226 07:09:44 -891.613095 24.399582 BFGS: 227 07:09:45 -893.425275 23.114258 BFGS: 228 07:09:46 -897.530142 22.781516 BFGS: 229 07:09:47 -901.060831 22.409415 BFGS: 230 07:09:48 -908.175081 23.397928 BFGS: 231 07:09:49 -916.446645 22.322970 BFGS: 232 07:09:50 -924.276186 22.203506 BFGS: 233 07:09:51 -925.408415 21.110349 BFGS: 234 07:09:52 -926.439652 21.024166 BFGS: 235 07:09:53 -927.456936 20.463761 BFGS: 236 07:09:54 -928.448211 20.170403 BFGS: 237 07:09:56 -929.415911 19.741079 BFGS: 238 07:09:57 -930.359197 19.420860 BFGS: 239 07:09:59 -931.282411 19.042603 BFGS: 240 07:09:59 -932.184796 18.742596 BFGS: 241 07:10:00 -933.071805 18.417094 BFGS: 242 07:10:01 -933.943331 18.140436 BFGS: 243 07:10:02 -934.803315 17.866242 BFGS: 244 07:10:04 -935.652690 17.617495 BFGS: 245 07:10:05 -936.493857 17.384398 BFGS: 246 07:10:06 -937.328074 17.163776 BFGS: 247 07:10:07 -938.156793 16.962235 BFGS: 248 07:10:08 -938.981215 16.765879 BFGS: 249 07:10:10 -939.802276 16.587532 BFGS: 250 07:10:11 -940.621046 16.410154 BFGS: 251 07:10:12 -941.438300 16.245896 BFGS: 252 07:10:12 -942.255965 16.238554 BFGS: 253 07:10:13 -943.075847 16.466791 BFGS: 254 07:10:14 -943.899025 16.693885 BFGS: 255 07:10:14 -944.726776 16.907570 BFGS: 256 07:10:15 -945.560227 17.114860 BFGS: 257 07:10:16 -946.400614 17.304167 BFGS: 258 07:10:17 -947.249042 17.481487 BFGS: 259 07:10:17 -948.106737 17.633715 BFGS: 260 07:10:18 -948.974807 17.767209 BFGS: 261 07:10:19 -949.859227 17.858833 BFGS: 262 07:10:20 -950.753590 17.920891 BFGS: 263 07:10:20 -951.660731 17.956282 BFGS: 264 07:10:21 -952.580678 17.930715 BFGS: 265 07:10:22 -953.513854 17.881872 BFGS: 266 07:10:23 -954.462419 17.745430 BFGS: 267 07:10:24 -955.421574 17.599392 BFGS: 268 07:10:25 -956.392659 17.370046 BFGS: 269 07:10:25 -957.374535 17.126414 BFGS: 270 07:10:26 -958.368002 16.803902 BFGS: 271 07:10:27 -959.373247 16.472178 BFGS: 272 07:10:28 -960.392303 16.065216 BFGS: 273 07:10:28 -961.427171 15.653982 BFGS: 274 07:10:29 -962.481989 15.615921 BFGS: 275 07:10:30 -963.561454 15.945597 BFGS: 276 07:10:31 -964.673239 16.247508 BFGS: 277 07:10:32 -965.826873 16.693150 BFGS: 278 07:10:33 -967.037219 17.076540 BFGS: 279 07:10:34 -968.326242 17.701369 BFGS: 280 07:10:35 -969.723145 18.178947 BFGS: 281 07:10:36 -971.274175 19.130225 BFGS: 282 07:10:37 -973.046543 19.659909 BFGS: 283 07:10:38 -975.135211 21.289607 BFGS: 284 07:10:38 -977.640607 21.484832 BFGS: 285 07:10:39 -980.661577 24.871209 BFGS: 286 07:10:40 -984.174456 22.685512 BFGS: 287 07:10:42 -987.379592 23.609607 BFGS: 288 07:10:43 -989.060963 24.368205 BFGS: 289 07:10:45 -990.383935 24.737764 BFGS: 290 07:10:46 -991.613037 25.107719 BFGS: 291 07:10:46 -992.794594 25.421115 BFGS: 292 07:10:47 -993.948310 25.753279 BFGS: 293 07:10:48 -995.078891 26.045770 BFGS: 294 07:10:49 -996.188730 26.370275 BFGS: 295 07:10:49 -997.273131 26.640430 BFGS: 296 07:10:50 -998.328945 26.983767 BFGS: 297 07:10:51 -999.343639 27.200951 BFGS: 298 07:10:52 -1000.317791 27.620252 BFGS: 299 07:10:52 -1001.263120 27.649450 BFGS: 300 07:10:54 -1002.240915 28.143716 BFGS: 301 07:10:55 -1003.250986 28.096036 BFGS: 302 07:10:56 -1004.305286 28.369826 BFGS: 303 07:10:57 -1005.391907 28.431995 BFGS: 304 07:10:58 -1006.502679 28.538524 BFGS: 305 07:10:59 -1007.627565 28.571102 BFGS: 306 07:10:59 -1008.763214 28.562283 BFGS: 307 07:11:00 -1009.905896 28.496482 BFGS: 308 07:11:01 -1011.054290 28.374351 BFGS: 309 07:11:02 -1012.211399 28.182442 BFGS: 310 07:11:03 -1013.380242 28.432558 BFGS: 311 07:11:04 -1014.563235 29.089193 BFGS: 312 07:11:05 -1015.766215 29.576699 BFGS: 313 07:11:07 -1016.989759 29.895482 BFGS: 314 07:11:08 -1018.233444 30.066469 BFGS: 315 07:11:09 -1019.495608 30.115174 BFGS: 316 07:11:10 -1020.775522 30.246023 BFGS: 317 07:11:12 -1022.073037 30.417193 BFGS: 318 07:11:13 -1023.389199 30.919050 BFGS: 319 07:11:15 -1024.723585 31.432131 BFGS: 320 07:11:16 -1026.074145 31.938762 BFGS: 321 07:11:18 -1027.436923 32.432848 BFGS: 322 07:11:19 -1028.805960 32.896241 BFGS: 323 07:11:20 -1030.173859 33.321970 BFGS: 324 07:11:21 -1031.531691 33.688412 BFGS: 325 07:11:22 -1032.869702 33.988347 BFGS: 326 07:11:23 -1034.177090 34.196992 BFGS: 327 07:11:24 -1035.442716 34.312310 BFGS: 328 07:11:25 -1036.656845 34.281082 BFGS: 329 07:11:26 -1037.812185 34.160878 BFGS: 330 07:11:27 -1038.901941 33.847330 BFGS: 331 07:11:27 -1039.926919 33.511938 BFGS: 332 07:11:28 -1040.885402 32.896346 BFGS: 333 07:11:29 -1041.789143 32.490239 BFGS: 334 07:11:29 -1042.635599 32.614703 BFGS: 335 07:11:29 -1043.450437 33.338282 BFGS: 336 07:11:30 -1044.214370 34.197197 BFGS: 337 07:11:31 -1044.973331 34.856246 BFGS: 338 07:11:31 -1045.692134 35.690565 BFGS: 339 07:11:32 -1046.414342 36.353195 BFGS: 340 07:11:33 -1047.126276 37.060651 BFGS: 341 07:11:33 -1047.843992 37.675744 BFGS: 342 07:11:34 -1048.566297 38.279845 BFGS: 343 07:11:35 -1049.297540 38.818515 BFGS: 344 07:11:35 -1050.039117 39.335062 BFGS: 345 07:11:36 -1050.791701 39.796060 BFGS: 346 07:11:36 -1051.557152 40.235997 BFGS: 347 07:11:37 -1052.334854 40.619150 BFGS: 348 07:11:38 -1053.128870 40.974794 BFGS: 349 07:11:39 -1053.949848 41.244674 BFGS: 350 07:11:39 -1054.827627 41.633579 BFGS: 351 07:11:40 -1055.736034 41.848611 BFGS: 352 07:11:41 -1056.682987 42.046254 BFGS: 353 07:11:41 -1057.667759 42.232190 BFGS: 354 07:11:42 -1058.665689 42.380934 BFGS: 355 07:11:43 -1059.680826 42.529789 BFGS: 356 07:11:44 -1060.698608 42.662451 BFGS: 357 07:11:45 -1061.719569 42.799271 BFGS: 358 07:11:47 -1062.739808 42.930785 BFGS: 359 07:11:48 -1063.759998 43.060833 BFGS: 360 07:11:49 -1064.780056 43.187344 BFGS: 361 07:11:50 -1065.801578 43.308514 BFGS: 362 07:11:52 -1066.826342 43.420341 BFGS: 363 07:11:53 -1067.855421 43.520123 BFGS: 364 07:11:54 -1068.892164 43.601673 BFGS: 365 07:11:55 -1069.938196 43.661032 BFGS: 366 07:11:57 -1070.996296 43.686236 BFGS: 367 07:11:58 -1072.068078 43.679717 BFGS: 368 07:11:59 -1073.156422 43.615897 BFGS: 369 07:12:00 -1074.261017 43.518664 BFGS: 370 07:12:01 -1075.385990 43.321950 BFGS: 371 07:12:03 -1076.529558 43.118231 BFGS: 372 07:12:04 -1077.694064 42.735357 BFGS: 373 07:12:05 -1078.875203 42.405312 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-2515.229730 27.025622 BFGS: 1983 07:38:01 -2516.741450 26.499000 BFGS: 1984 07:38:02 -2518.306106 26.022761 BFGS: 1985 07:38:03 -2519.790164 25.294561 BFGS: 1986 07:38:04 -2521.433916 24.873531 BFGS: 1987 07:38:05 -2522.925457 24.004854 BFGS: 1988 07:38:06 -2524.544151 23.371869 BFGS: 1989 07:38:07 -2526.112901 22.506316 BFGS: 1990 07:38:10 -2527.740804 21.662475 BFGS: 1991 07:38:11 -2529.356870 20.741759 BFGS: 1992 07:38:12 -2531.003746 19.671921 BFGS: 1993 07:38:13 -2532.650313 18.662834 BFGS: 1994 07:38:14 -2534.304038 17.249955 BFGS: 1995 07:38:15 -2535.932853 16.228300 BFGS: 1996 07:38:17 -2537.546073 14.146662 BFGS: 1997 07:38:18 -2539.086154 13.361860 BFGS: 1998 07:38:19 -2540.546017 10.020758 BFGS: 1999 07:38:20 -2541.856838 9.040780 BFGS: 2000 07:38:21 -2542.798005 7.037939 BFGS: 2001 07:38:22 -2543.129405 5.167444 BFGS: 2002 07:38:23 -2543.473786 3.722011 BFGS: 2003 07:38:24 -2543.695340 5.423535 BFGS: 2004 07:38:25 -2543.930095 4.357157 BFGS: 2005 07:38:26 -2544.080205 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BFGS: 9843 09:34:58 -2601.466330 0.893016 BFGS: 9844 09:34:59 -2601.466330 0.893016 BFGS: 9845 09:35:00 -2601.466330 0.893016 BFGS: 9846 09:35:00 -2601.466330 0.893016 BFGS: 9847 09:35:01 -2601.466330 0.893016 BFGS: 9848 09:35:01 -2601.466330 0.893016 BFGS: 9849 09:35:02 -2601.466330 0.893016 BFGS: 9850 09:35:02 -2601.466330 0.893016 BFGS: 9851 09:35:03 -2601.466330 0.893016 BFGS: 9852 09:35:03 -2601.466330 0.893016 BFGS: 9853 09:35:04 -2601.466330 0.893016 BFGS: 9854 09:35:04 -2601.466330 0.893016 BFGS: 9855 09:35:05 -2601.466330 0.893016 BFGS: 9856 09:35:05 -2601.466330 0.893016 BFGS: 9857 09:35:06 -2601.466330 0.893016 BFGS: 9858 09:35:07 -2601.466330 0.893016 BFGS: 9859 09:35:07 -2601.466330 0.893016 BFGS: 9860 09:35:08 -2601.466330 0.893016 BFGS: 9861 09:35:09 -2601.466330 0.893016 BFGS: 9862 09:35:09 -2601.466330 0.893016 BFGS: 9863 09:35:10 -2601.466330 0.893016 BFGS: 9864 09:35:11 -2601.466330 0.893016 BFGS: 9865 09:35:11 -2601.466330 0.893016 BFGS: 9866 09:35:12 -2601.466330 0.893016 BFGS: 9867 09:35:13 -2601.466330 0.893016 BFGS: 9868 09:35:13 -2601.466330 0.893016 BFGS: 9869 09:35:14 -2601.466330 0.893016 BFGS: 9870 09:35:15 -2601.466330 0.893016 BFGS: 9871 09:35:15 -2601.466330 0.893016 BFGS: 9872 09:35:16 -2601.466330 0.893016 BFGS: 9873 09:35:17 -2601.466330 0.893016 BFGS: 9874 09:35:17 -2601.466330 0.893016 BFGS: 9875 09:35:18 -2601.466330 0.893016 BFGS: 9876 09:35:18 -2601.466330 0.893016 BFGS: 9877 09:35:19 -2601.466330 0.893016 BFGS: 9878 09:35:19 -2601.466330 0.893016 BFGS: 9879 09:35:20 -2601.466330 0.893016 BFGS: 9880 09:35:21 -2601.466330 0.893016 BFGS: 9881 09:35:22 -2601.466330 0.893016 BFGS: 9882 09:35:23 -2601.466330 0.893016 BFGS: 9883 09:35:23 -2601.466330 0.893016 BFGS: 9884 09:35:24 -2601.466330 0.893016 BFGS: 9885 09:35:26 -2601.466330 0.893016 BFGS: 9886 09:35:26 -2601.466330 0.893016 BFGS: 9887 09:35:27 -2601.466330 0.893016 BFGS: 9888 09:35:27 -2601.466330 0.893016 BFGS: 9889 09:35:28 -2601.466330 0.893016 BFGS: 9890 09:35:29 -2601.466330 0.893016 BFGS: 9891 09:35:29 -2601.466330 0.893016 BFGS: 9892 09:35:30 -2601.466330 0.893016 BFGS: 9893 09:35:30 -2601.466330 0.893016 BFGS: 9894 09:35:31 -2601.466330 0.893016 BFGS: 9895 09:35:32 -2601.466330 0.893016 BFGS: 9896 09:35:33 -2601.466330 0.893016 BFGS: 9897 09:35:34 -2601.466330 0.893016 BFGS: 9898 09:35:35 -2601.466330 0.893016 BFGS: 9899 09:35:36 -2601.466330 0.893016 BFGS: 9900 09:35:37 -2601.466330 0.893016 BFGS: 9901 09:35:37 -2601.466330 0.893016 BFGS: 9902 09:35:38 -2601.466330 0.893016 BFGS: 9903 09:35:39 -2601.466330 0.893016 BFGS: 9904 09:35:39 -2601.466330 0.893016 BFGS: 9905 09:35:40 -2601.466330 0.893016 BFGS: 9906 09:35:41 -2601.466330 0.893016 BFGS: 9907 09:35:42 -2601.466330 0.893016 BFGS: 9908 09:35:42 -2601.466330 0.893016 BFGS: 9909 09:35:43 -2601.466330 0.893016 BFGS: 9910 09:35:43 -2601.466330 0.893016 BFGS: 9911 09:35:44 -2601.466330 0.893016 BFGS: 9912 09:35:46 -2601.466330 0.893016 BFGS: 9913 09:35:47 -2601.466330 0.893016 BFGS: 9914 09:35:48 -2601.466330 0.893016 BFGS: 9915 09:35:48 -2601.466330 0.893016 BFGS: 9916 09:35:49 -2601.466330 0.893016 BFGS: 9917 09:35:50 -2601.466330 0.893016 BFGS: 9918 09:35:51 -2601.466330 0.893016 BFGS: 9919 09:35:51 -2601.466330 0.893016 BFGS: 9920 09:35:52 -2601.466330 0.893016 BFGS: 9921 09:35:53 -2601.466330 0.893016 BFGS: 9922 09:35:53 -2601.466330 0.893016 BFGS: 9923 09:35:54 -2601.466330 0.893016 BFGS: 9924 09:35:55 -2601.466330 0.893016 BFGS: 9925 09:35:55 -2601.466330 0.893016 BFGS: 9926 09:35:56 -2601.466330 0.893016 BFGS: 9927 09:35:56 -2601.466330 0.893016 BFGS: 9928 09:35:57 -2601.466330 0.893016 BFGS: 9929 09:35:57 -2601.466330 0.893016 BFGS: 9930 09:35:58 -2601.466330 0.893016 BFGS: 9931 09:35:58 -2601.466330 0.893016 BFGS: 9932 09:35:59 -2601.466330 0.893016 BFGS: 9933 09:35:59 -2601.466330 0.893016 BFGS: 9934 09:36:00 -2601.466330 0.893016 BFGS: 9935 09:36:00 -2601.466330 0.893016 BFGS: 9936 09:36:01 -2601.466330 0.893016 BFGS: 9937 09:36:01 -2601.466330 0.893016 BFGS: 9938 09:36:02 -2601.466330 0.893016 BFGS: 9939 09:36:03 -2601.466330 0.893016 BFGS: 9940 09:36:04 -2601.466330 0.893016 BFGS: 9941 09:36:04 -2601.466330 0.893016 BFGS: 9942 09:36:05 -2601.466330 0.893016 BFGS: 9943 09:36:06 -2601.466330 0.893016 BFGS: 9944 09:36:06 -2601.466330 0.893016 BFGS: 9945 09:36:07 -2601.466330 0.893016 BFGS: 9946 09:36:08 -2601.466330 0.893016 BFGS: 9947 09:36:08 -2601.466330 0.893016 BFGS: 9948 09:36:09 -2601.466330 0.893016 BFGS: 9949 09:36:09 -2601.466330 0.893016 BFGS: 9950 09:36:10 -2601.466330 0.893016 BFGS: 9951 09:36:11 -2601.466330 0.893016 BFGS: 9952 09:36:12 -2601.466330 0.893016 BFGS: 9953 09:36:12 -2601.466330 0.893016 BFGS: 9954 09:36:12 -2601.466330 0.893016 BFGS: 9955 09:36:13 -2601.466330 0.893016 BFGS: 9956 09:36:14 -2601.466330 0.893016 BFGS: 9957 09:36:14 -2601.466330 0.893016 BFGS: 9958 09:36:14 -2601.466330 0.893016 BFGS: 9959 09:36:15 -2601.466330 0.893016 BFGS: 9960 09:36:16 -2601.466330 0.893016 BFGS: 9961 09:36:17 -2601.466330 0.893016 BFGS: 9962 09:36:17 -2601.466330 0.893016 BFGS: 9963 09:36:17 -2601.466330 0.893016 BFGS: 9964 09:36:18 -2601.466330 0.893016 BFGS: 9965 09:36:19 -2601.466330 0.893016 BFGS: 9966 09:36:20 -2601.466330 0.893016 BFGS: 9967 09:36:20 -2601.466330 0.893016 BFGS: 9968 09:36:21 -2601.466330 0.893016 BFGS: 9969 09:36:21 -2601.466330 0.893016 BFGS: 9970 09:36:22 -2601.466330 0.893016 BFGS: 9971 09:36:23 -2601.466330 0.893016 BFGS: 9972 09:36:23 -2601.466330 0.893016 BFGS: 9973 09:36:24 -2601.466330 0.893016 BFGS: 9974 09:36:24 -2601.466330 0.893016 BFGS: 9975 09:36:25 -2601.466330 0.893016 BFGS: 9976 09:36:25 -2601.466330 0.893016 BFGS: 9977 09:36:26 -2601.466330 0.893016 BFGS: 9978 09:36:26 -2601.466330 0.893016 BFGS: 9979 09:36:27 -2601.466330 0.893016 BFGS: 9980 09:36:27 -2601.466330 0.893016 BFGS: 9981 09:36:28 -2601.466330 0.893016 BFGS: 9982 09:36:29 -2601.466330 0.893016 BFGS: 9983 09:36:30 -2601.466330 0.893016 BFGS: 9984 09:36:30 -2601.466330 0.893016 BFGS: 9985 09:36:31 -2601.466330 0.893016 BFGS: 9986 09:36:32 -2601.466330 0.893016 BFGS: 9987 09:36:32 -2601.466330 0.893016 BFGS: 9988 09:36:33 -2601.466330 0.893016 BFGS: 9989 09:36:34 -2601.466330 0.893016 BFGS: 9990 09:36:34 -2601.466330 0.893016 BFGS: 9991 09:36:35 -2601.466330 0.893016 BFGS: 9992 09:36:36 -2601.466330 0.893016 BFGS: 9993 09:36:37 -2601.466330 0.893016 BFGS: 9994 09:36:37 -2601.466330 0.893016 BFGS: 9995 09:36:38 -2601.466330 0.893016 BFGS: 9996 09:36:38 -2601.466330 0.893016 BFGS: 9997 09:36:39 -2601.466330 0.893016 BFGS: 9998 09:36:40 -2601.466330 0.893016 BFGS: 9999 09:36:41 -2601.466330 0.893016 BFGS: 10000 09:36:41 -2601.466330 0.893016 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7831439129643367 eV/Angstrom Maximum stress component: 0.7612744149645171 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.73466402e-01 2.50000000e-01 1.05568448e-26] [7.26533598e-01 7.50000000e-01 5.00000000e-01] [7.26533598e-01 7.50000000e-01 5.05582047e-27] [2.73466402e-01 2.50000000e-01 5.00000000e-01] [3.51538518e-01 2.60272976e-01 2.50000000e-01] [6.48461482e-01 7.39727024e-01 7.50000000e-01] [6.48461482e-01 7.60272976e-01 2.50000000e-01] [3.51538518e-01 2.39727024e-01 7.50000000e-01] [3.35553756e-01 1.30878900e-01 1.69585391e-01] [6.64446244e-01 8.69121100e-01 6.69585391e-01] [6.64446244e-01 6.30878900e-01 3.30414609e-01] [3.35553756e-01 3.69121100e-01 8.30414609e-01] [6.64446244e-01 8.69121100e-01 8.30414609e-01] [3.35553756e-01 1.30878900e-01 3.30414609e-01] [3.35553756e-01 3.69121100e-01 6.69585391e-01] [6.64446244e-01 6.30878900e-01 1.69585391e-01] [4.31579220e-01 1.07072977e-01 2.08630503e-01] [5.68420780e-01 8.92927023e-01 7.08630503e-01] [5.68420780e-01 6.07072977e-01 2.91369497e-01] [4.31579220e-01 3.92927023e-01 7.91369497e-01] [5.68420780e-01 8.92927023e-01 7.91369497e-01] [4.31579220e-01 1.07072977e-01 2.91369497e-01] [4.31579220e-01 3.92927023e-01 7.08630503e-01] [5.68420780e-01 6.07072977e-01 2.08630503e-01] [7.36730237e-01 8.46820434e-01 2.06968513e-01] [2.63269763e-01 1.53179566e-01 7.06968513e-01] [2.63269763e-01 3.46820434e-01 2.93031487e-01] [7.36730237e-01 6.53179566e-01 7.93031487e-01] [2.63269763e-01 1.53179566e-01 7.93031487e-01] [7.36730237e-01 8.46820434e-01 2.93031487e-01] [7.36730237e-01 6.53179566e-01 7.06968513e-01] [2.63269763e-01 3.46820434e-01 2.06968513e-01] [8.09428317e-01 9.68140860e-01 1.54067673e-01] [1.90571683e-01 3.18591403e-02 6.54067673e-01] [1.90571683e-01 4.68140860e-01 3.45932327e-01] [8.09428317e-01 5.31859140e-01 8.45932327e-01] [1.90571683e-01 3.18591403e-02 8.45932327e-01] [8.09428317e-01 9.68140860e-01 3.45932327e-01] [8.09428317e-01 5.31859140e-01 6.54067673e-01] [1.90571683e-01 4.68140860e-01 1.54067673e-01] [4.27980341e-02 2.54449054e-01 4.06918730e-02] [9.57201966e-01 7.45550946e-01 5.40691873e-01] [9.57201966e-01 7.54449054e-01 4.59308127e-01] [4.27980341e-02 2.45550946e-01 9.59308127e-01] [9.57201966e-01 7.45550946e-01 9.59308127e-01] [4.27980341e-02 2.54449054e-01 4.59308127e-01] [4.27980341e-02 2.45550946e-01 5.40691873e-01] [9.57201966e-01 7.54449054e-01 4.06918730e-02] [9.53417381e-01 4.21490405e-01 9.92548776e-01] [4.65826186e-02 5.78509595e-01 4.92548776e-01] [4.65826186e-02 9.21490405e-01 5.07451224e-01] [9.53417381e-01 7.85095946e-02 7.45122359e-03] [4.65826186e-02 5.78509595e-01 7.45122359e-03] [9.53417381e-01 4.21490405e-01 5.07451224e-01] [9.53417381e-01 7.85095946e-02 4.92548776e-01] [4.65826186e-02 9.21490405e-01 9.92548776e-01] [8.13745420e-02 3.42323369e-01 2.50000000e-01] [9.18625458e-01 6.57676631e-01 7.50000000e-01] [9.18625458e-01 8.42323369e-01 2.50000000e-01] [8.13745420e-02 1.57676631e-01 7.50000000e-01] [2.37752749e-01 8.46960890e-01 2.50000000e-01] [7.62247251e-01 1.53039110e-01 7.50000000e-01] [7.62247251e-01 3.46960890e-01 2.50000000e-01] [2.37752749e-01 6.53039110e-01 7.50000000e-01] [5.86128010e-01 1.17753865e-01 3.37924500e-01] [4.13871990e-01 8.82246135e-01 8.37924500e-01] [4.13871990e-01 6.17753865e-01 1.62075500e-01] [5.86128010e-01 3.82246135e-01 6.62075500e-01] [4.13871990e-01 8.82246135e-01 6.62075500e-01] [5.86128010e-01 1.17753865e-01 1.62075500e-01] [5.86128010e-01 3.82246135e-01 8.37924500e-01] [4.13871990e-01 6.17753865e-01 3.37924500e-01] [8.19819724e-02 8.44317698e-01 3.79024528e-01] [9.18018028e-01 1.55682302e-01 8.79024528e-01] [9.18018028e-01 3.44317698e-01 1.20975472e-01] [8.19819724e-02 6.55682302e-01 6.20975472e-01] [9.18018028e-01 1.55682302e-01 6.20975472e-01] [8.19819724e-02 8.44317698e-01 1.20975472e-01] [8.19819724e-02 6.55682302e-01 8.79024528e-01] [9.18018028e-01 3.44317698e-01 3.79024528e-01]] cellpar = Cell([[5.515113567959504, -2.8800706702602206e-35, 0.0], [3.932170131966035e-35, 1.7676983664861348, 0.0], [0.0, 0.0, 7.179380296019264]]) forces = [[ 4.10635638e-02 -2.14439765e-37 -5.79945722e-27] [-4.10635638e-02 2.14439765e-37 -5.79945722e-27] [-4.10635638e-02 2.14439765e-37 5.79945722e-27] [ 4.10635638e-02 -2.14439765e-37 5.79945722e-27] [-3.29107088e-01 1.19857200e+00 2.31978289e-26] [ 3.29107088e-01 -1.19857200e+00 -2.89972861e-26] [ 3.29107088e-01 1.19857200e+00 -2.31978289e-26] [-3.29107088e-01 -1.19857200e+00 2.89972861e-26] [-4.27537866e-02 3.76858552e-01 1.22818231e+00] [ 4.27537866e-02 -3.76858552e-01 1.22818231e+00] [ 4.27537866e-02 3.76858552e-01 -1.22818231e+00] [-4.27537866e-02 -3.76858552e-01 -1.22818231e+00] [ 4.27537866e-02 -3.76858552e-01 -1.22818231e+00] [-4.27537866e-02 3.76858552e-01 -1.22818231e+00] [-4.27537866e-02 -3.76858552e-01 1.22818231e+00] [ 4.27537866e-02 3.76858552e-01 1.22818231e+00] [ 3.51206955e-01 1.40094652e+00 4.87179964e-02] [-3.51206955e-01 -1.40094652e+00 4.87179964e-02] [-3.51206955e-01 1.40094652e+00 -4.87179964e-02] [ 3.51206955e-01 -1.40094652e+00 -4.87179964e-02] [-3.51206955e-01 -1.40094652e+00 -4.87179964e-02] [ 3.51206955e-01 1.40094652e+00 -4.87179964e-02] [ 3.51206955e-01 -1.40094652e+00 4.87179964e-02] [-3.51206955e-01 1.40094652e+00 4.87179964e-02] [ 1.15523447e-01 1.70034286e-01 4.86850174e-01] [-1.15523447e-01 -1.70034286e-01 4.86850174e-01] [-1.15523447e-01 1.70034286e-01 -4.86850174e-01] [ 1.15523447e-01 -1.70034286e-01 -4.86850174e-01] [-1.15523447e-01 -1.70034286e-01 -4.86850174e-01] [ 1.15523447e-01 1.70034286e-01 -4.86850174e-01] [ 1.15523447e-01 -1.70034286e-01 4.86850174e-01] [-1.15523447e-01 1.70034286e-01 4.86850174e-01] [ 9.75809904e-02 1.39369054e+00 1.58063916e+00] [-9.75809904e-02 -1.39369054e+00 1.58063916e+00] [-9.75809904e-02 1.39369054e+00 -1.58063916e+00] [ 9.75809904e-02 -1.39369054e+00 -1.58063916e+00] [-9.75809904e-02 -1.39369054e+00 -1.58063916e+00] [ 9.75809904e-02 1.39369054e+00 -1.58063916e+00] [ 9.75809904e-02 -1.39369054e+00 1.58063916e+00] [-9.75809904e-02 1.39369054e+00 1.58063916e+00] [-6.14092944e-01 -1.78314391e+00 9.83414152e-02] [ 6.14092944e-01 1.78314391e+00 9.83414152e-02] [ 6.14092944e-01 -1.78314391e+00 -9.83414152e-02] [-6.14092944e-01 1.78314391e+00 -9.83414152e-02] [ 6.14092944e-01 1.78314391e+00 -9.83414152e-02] [-6.14092944e-01 -1.78314391e+00 -9.83414152e-02] [-6.14092944e-01 1.78314391e+00 9.83414152e-02] [ 6.14092944e-01 -1.78314391e+00 9.83414152e-02] [-1.41684242e-01 1.19553149e+00 3.69306608e-02] [ 1.41684242e-01 -1.19553149e+00 3.69306608e-02] [ 1.41684242e-01 1.19553149e+00 -3.69306608e-02] [-1.41684242e-01 -1.19553149e+00 -3.69306608e-02] [ 1.41684242e-01 -1.19553149e+00 -3.69306608e-02] [-1.41684242e-01 1.19553149e+00 -3.69306608e-02] [-1.41684242e-01 -1.19553149e+00 3.69306608e-02] [ 1.41684242e-01 1.19553149e+00 3.69306608e-02] [ 1.76742610e-01 -1.01550253e-01 -1.15989144e-26] [-1.76742610e-01 1.01550253e-01 1.15989144e-26] [-1.76742610e-01 -1.01550253e-01 0.00000000e+00] [ 1.76742610e-01 1.01550253e-01 5.79945722e-27] [-1.07034966e+00 3.16831223e-01 0.00000000e+00] [ 1.07034966e+00 -3.16831223e-01 -1.15989144e-26] [ 1.07034966e+00 3.16831223e-01 0.00000000e+00] [-1.07034966e+00 -3.16831223e-01 -1.15989144e-26] [-4.59822769e-02 -1.39913504e-01 1.59660591e-01] [ 4.59822769e-02 1.39913504e-01 1.59660591e-01] [ 4.59822769e-02 -1.39913504e-01 -1.59660591e-01] [-4.59822769e-02 1.39913504e-01 -1.59660591e-01] [ 4.59822769e-02 1.39913504e-01 -1.59660591e-01] [-4.59822769e-02 -1.39913504e-01 -1.59660591e-01] [-4.59822769e-02 1.39913504e-01 1.59660591e-01] [ 4.59822769e-02 -1.39913504e-01 1.59660591e-01] [-3.16027806e-01 7.84071647e-01 8.55531780e-01] [ 3.16027806e-01 -7.84071647e-01 8.55531780e-01] [ 3.16027806e-01 7.84071647e-01 -8.55531780e-01] [-3.16027806e-01 -7.84071647e-01 -8.55531780e-01] [ 3.16027806e-01 -7.84071647e-01 -8.55531780e-01] [-3.16027806e-01 7.84071647e-01 -8.55531780e-01] [-3.16027806e-01 -7.84071647e-01 8.55531780e-01] [ 3.16027806e-01 7.84071647e-01 8.55531780e-01]] stress = [-7.61274415e-01 1.22451279e-01 -6.81809943e-02 0.00000000e+00 0.00000000e+00 -8.28586169e-29] energy per atom = -32.518329130813136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0