element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB3C5_mP36_14_e_3e_5e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9037', '1.167643', '0.82552475', '100.5003', '0.76853278', '0.46173331', '0.71610528', '0.74929145', '0.6182714', '0.36936301', '0.70862503', '0.58342621', '0.10836944', '0.74810023', '0.75310949', '0.19048801', '0.92859147', '0.39539913', '0.807213', '0.81149724', '0.60300832', '0.61004268', '0.66951051', '0.50517794', '0.87505691', '0.66613066', '0.37350895', '0.55977676', '0.69835959', '0.65415424', '0.22252105'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.23146722 0.46173331 0.51536194] [0.25070855 0.6182714 0.88134554] [0.29137497 0.58342621 0.18300553] [0.25189977 0.75310949 0.06141176] [0.07140853 0.39539913 0.26419553] [0.18850276 0.60300832 0.57846008] [0.33048949 0.50517794 0.45543258] [0.33386934 0.37350895 0.77409258] [0.30164041 0.65415424 0.07911936]] spacegroup = 14 cell = [[11.1282, 0, 0], [0, 9.2287, 0], [-4.6701018886785, 0, 4.5565182364786]] ========================================= Step Time Energy fmax BFGS: 0 16:55:04 -15.726268 164.475589 BFGS: 1 16:55:05 -83.939785 78.803476 BFGS: 2 16:55:05 -103.352652 84.209536 BFGS: 3 16:55:05 -112.743342 65.482693 BFGS: 4 16:55:05 -126.120863 69.351572 BFGS: 5 16:55:06 -140.154703 32.270572 BFGS: 6 16:55:06 -154.055524 16.327436 BFGS: 7 16:55:06 -155.384640 17.782207 BFGS: 8 16:55:07 -159.065316 15.547658 BFGS: 9 16:55:07 -162.767305 10.736965 BFGS: 10 16:55:08 -165.816661 9.289123 BFGS: 11 16:55:08 -168.882491 7.872222 BFGS: 12 16:55:08 -172.023719 8.109906 BFGS: 13 16:55:09 -175.430080 8.588108 BFGS: 14 16:55:09 -178.402026 7.651026 BFGS: 15 16:55:09 -180.987887 6.447003 BFGS: 16 16:55:09 -183.608851 7.018428 BFGS: 17 16:55:09 -186.215162 7.582811 BFGS: 18 16:55:09 -188.643970 8.722040 BFGS: 19 16:55:10 -192.372815 10.028890 BFGS: 20 16:55:10 -195.584198 9.479010 BFGS: 21 16:55:10 -197.556542 14.971312 BFGS: 22 16:55:10 -196.155996 35.996835 BFGS: 23 16:55:10 -200.772376 16.473977 BFGS: 24 16:55:10 -202.659749 18.777835 BFGS: 25 16:55:11 -204.432321 19.377038 BFGS: 26 16:55:11 -206.166257 19.875368 BFGS: 27 16:55:11 -207.945304 20.171161 BFGS: 28 16:55:11 -210.153366 20.697720 BFGS: 29 16:55:11 -212.900731 22.463830 BFGS: 30 16:55:12 -216.208096 25.792690 BFGS: 31 16:55:12 -220.013655 25.721819 BFGS: 32 16:55:12 -223.646659 32.986939 BFGS: 33 16:55:12 -227.009408 43.522695 BFGS: 34 16:55:12 -230.089541 47.710906 BFGS: 35 16:55:13 -233.190587 46.191544 BFGS: 36 16:55:13 -236.431613 42.310059 BFGS: 37 16:55:13 -239.713591 37.101657 BFGS: 38 16:55:13 -242.976840 31.031788 BFGS: 39 16:55:13 -246.175867 26.359709 BFGS: 40 16:55:13 -249.309432 28.129054 BFGS: 41 16:55:13 -252.395271 30.266819 BFGS: 42 16:55:14 -255.471696 31.515841 BFGS: 43 16:55:14 -258.597485 31.908536 BFGS: 44 16:55:14 -261.881707 32.019057 BFGS: 45 16:55:14 -265.445046 32.802205 BFGS: 46 16:55:14 -268.814749 37.482839 BFGS: 47 16:55:15 -272.286519 39.941802 BFGS: 48 16:55:15 -275.819945 42.316962 BFGS: 49 16:55:15 -279.495888 39.448820 BFGS: 50 16:55:15 -283.216688 38.480434 BFGS: 51 16:55:15 -286.975028 36.159315 BFGS: 52 16:55:15 -290.747827 34.315427 BFGS: 53 16:55:15 -294.537949 33.508009 BFGS: 54 16:55:16 -298.337278 32.955232 BFGS: 55 16:55:17 -302.146141 33.042890 BFGS: 56 16:55:17 -305.940169 38.340819 BFGS: 57 16:55:17 -309.643944 47.711660 BFGS: 58 16:55:17 -313.019797 56.383650 BFGS: 59 16:55:17 -316.397516 63.145271 BFGS: 60 16:55:18 -319.504001 68.559153 BFGS: 61 16:55:18 -322.210879 72.699711 BFGS: 62 16:55:18 -324.707862 76.340700 BFGS: 63 16:55:19 -327.131136 79.076929 BFGS: 64 16:55:19 -329.739405 81.506216 BFGS: 65 16:55:19 -331.760716 83.563712 BFGS: 66 16:55:19 -333.764470 85.224149 BFGS: 67 16:55:19 -335.756658 87.232279 BFGS: 68 16:55:19 -337.732061 90.195805 BFGS: 69 16:55:20 -340.166983 90.276902 BFGS: 70 16:55:20 -342.439586 90.798796 BFGS: 71 16:55:20 -344.727870 90.821942 BFGS: 72 16:55:20 -347.005581 90.046608 BFGS: 73 16:55:20 -349.200741 88.258121 BFGS: 74 16:55:20 -351.219933 88.323945 BFGS: 75 16:55:20 -353.169016 88.621640 BFGS: 76 16:55:20 -355.008674 88.895956 BFGS: 77 16:55:21 -356.923760 88.620919 BFGS: 78 16:55:21 -358.728192 88.487147 BFGS: 79 16:55:21 -360.777454 87.031572 BFGS: 80 16:55:21 -362.654530 85.781443 BFGS: 81 16:55:21 -364.749941 83.298634 BFGS: 82 16:55:21 -366.739798 80.998181 BFGS: 83 16:55:21 -368.745477 78.470510 BFGS: 84 16:55:21 -370.723498 75.972153 BFGS: 85 16:55:21 -372.702543 73.328124 BFGS: 86 16:55:21 -374.683913 70.543581 BFGS: 87 16:55:21 -376.696959 67.614027 BFGS: 88 16:55:21 -378.748602 64.515894 BFGS: 89 16:55:22 -380.887905 61.353899 BFGS: 90 16:55:22 -383.174187 57.836917 BFGS: 91 16:55:22 -385.702334 56.048959 BFGS: 92 16:55:22 -388.460466 58.183831 BFGS: 93 16:55:22 -391.678109 56.069448 BFGS: 94 16:55:22 -395.262503 51.662652 BFGS: 95 16:55:22 -399.032182 50.048068 BFGS: 96 16:55:22 -403.422104 48.842869 BFGS: 97 16:55:22 -408.331854 47.808740 BFGS: 98 16:55:22 -413.859965 46.637858 BFGS: 99 16:55:22 -419.927407 45.409868 BFGS: 100 16:55:22 -426.046737 44.075441 BFGS: 101 16:55:22 -431.713734 42.388044 BFGS: 102 16:55:22 -436.112633 40.157999 BFGS: 103 16:55:22 -439.532791 37.663368 BFGS: 104 16:55:22 -442.341063 35.224120 BFGS: 105 16:55:22 -444.767218 34.261193 BFGS: 106 16:55:23 -446.965638 33.957535 BFGS: 107 16:55:23 -449.039605 33.638131 BFGS: 108 16:55:23 -451.014989 33.299343 BFGS: 109 16:55:23 -452.933811 33.881603 BFGS: 110 16:55:23 -454.833071 34.441267 BFGS: 111 16:55:23 -456.724373 35.003184 BFGS: 112 16:55:23 -458.612307 35.248060 BFGS: 113 16:55:23 -460.423339 36.351985 BFGS: 114 16:55:23 -462.145199 36.564383 BFGS: 115 16:55:23 -463.726829 37.189347 BFGS: 116 16:55:23 -465.261383 37.079912 BFGS: 117 16:55:24 -466.743369 37.115054 BFGS: 118 16:55:24 -468.203587 36.986854 BFGS: 119 16:55:25 -469.627924 36.821941 BFGS: 120 16:55:25 -471.017828 36.833438 BFGS: 121 16:55:25 -472.385773 36.529292 BFGS: 122 16:55:26 -473.721433 36.742094 BFGS: 123 16:55:26 -475.056797 36.417416 BFGS: 124 16:55:26 -476.379025 36.683400 BFGS: 125 16:55:27 -477.716839 36.647010 BFGS: 126 16:55:27 -479.065998 36.843475 BFGS: 127 16:55:28 -480.435246 37.057963 BFGS: 128 16:55:28 -481.821644 37.261914 BFGS: 129 16:55:29 -483.224797 37.531002 BFGS: 130 16:55:29 -484.643708 37.736798 BFGS: 131 16:55:29 -486.080951 37.952182 BFGS: 132 16:55:30 -487.554683 38.057744 BFGS: 133 16:55:30 -489.084832 38.130327 BFGS: 134 16:55:30 -490.702569 37.980678 BFGS: 135 16:55:31 -492.427236 37.788410 BFGS: 136 16:55:31 -494.279765 37.274443 BFGS: 137 16:55:31 -496.230778 36.881770 BFGS: 138 16:55:32 -498.295659 35.933369 BFGS: 139 16:55:32 -500.338570 35.599036 BFGS: 140 16:55:32 -502.466995 34.269029 BFGS: 141 16:55:33 -504.433130 33.849174 BFGS: 142 16:55:33 -506.412861 32.449737 BFGS: 143 16:55:34 -508.164992 31.703167 BFGS: 144 16:55:34 -509.927077 30.280937 BFGS: 145 16:55:34 -511.548149 29.556590 BFGS: 146 16:55:35 -513.315763 28.264107 BFGS: 147 16:55:35 -515.009921 27.848721 BFGS: 148 16:55:36 -517.050675 27.079191 BFGS: 149 16:55:37 -519.061059 27.101592 BFGS: 150 16:55:37 -521.599007 27.213860 BFGS: 151 16:55:37 -524.221227 27.786279 BFGS: 152 16:55:38 -527.434686 28.543797 BFGS: 153 16:55:38 -530.732220 29.502962 BFGS: 154 16:55:39 -534.115978 30.209740 BFGS: 155 16:55:39 -537.511588 30.967001 BFGS: 156 16:55:40 -541.051116 31.633785 BFGS: 157 16:55:40 -544.638388 33.629478 BFGS: 158 16:55:40 -548.301428 35.673073 BFGS: 159 16:55:40 -551.924627 37.329679 BFGS: 160 16:55:41 -555.435625 38.105650 BFGS: 161 16:55:41 -558.395143 38.184737 BFGS: 162 16:55:41 -561.365783 36.139956 BFGS: 163 16:55:42 -564.315689 28.928235 BFGS: 164 16:55:42 -567.048562 26.345052 BFGS: 165 16:55:42 -569.821714 21.643293 BFGS: 166 16:55:43 -571.924346 24.020928 BFGS: 167 16:55:43 -573.825147 25.955101 BFGS: 168 16:55:43 -575.580520 27.493572 BFGS: 169 16:55:44 -577.255816 28.708202 BFGS: 170 16:55:44 -578.885017 29.719946 BFGS: 171 16:55:45 -580.482024 30.584527 BFGS: 172 16:55:45 -582.048558 31.668575 BFGS: 173 16:55:45 -583.629363 33.286326 BFGS: 174 16:55:46 -585.224706 34.957771 BFGS: 175 16:55:46 -586.843162 36.676972 BFGS: 176 16:55:47 -588.482997 38.443407 BFGS: 177 16:55:47 -590.129892 40.194597 BFGS: 178 16:55:47 -591.747106 41.832249 BFGS: 179 16:55:48 -593.286105 43.235123 BFGS: 180 16:55:48 -594.640998 44.295552 BFGS: 181 16:55:49 -595.656336 45.074713 BFGS: 182 16:55:49 -596.609499 45.630149 BFGS: 183 16:55:49 -597.543704 46.018041 BFGS: 184 16:55:50 -598.564422 46.113634 BFGS: 185 16:55:50 -599.794084 45.745931 BFGS: 186 16:55:51 -601.397767 44.408666 BFGS: 187 16:55:51 -603.399244 41.361799 BFGS: 188 16:55:51 -605.414724 37.037518 BFGS: 189 16:55:52 -607.319244 33.495226 BFGS: 190 16:55:52 -609.147290 33.243236 BFGS: 191 16:55:53 -610.919456 32.874472 BFGS: 192 16:55:53 -612.666288 32.408647 BFGS: 193 16:55:53 -614.370849 31.843339 BFGS: 194 16:55:54 -616.055991 31.198723 BFGS: 195 16:55:54 -617.685347 30.465483 BFGS: 196 16:55:54 -619.308079 29.671998 BFGS: 197 16:55:55 -620.859246 28.768993 BFGS: 198 16:55:55 -622.441957 27.851375 BFGS: 199 16:55:55 -623.916619 26.786365 BFGS: 200 16:55:56 -625.487838 25.798086 BFGS: 201 16:55:56 -626.910651 24.602189 BFGS: 202 16:55:56 -628.458923 23.560889 BFGS: 203 16:55:57 -629.900095 22.352010 BFGS: 204 16:55:57 -631.425932 21.285606 BFGS: 205 16:55:57 -632.912963 20.168660 BFGS: 206 16:55:57 -634.447559 19.192036 BFGS: 207 16:55:57 -635.970083 18.926430 BFGS: 208 16:55:57 -637.422914 19.330710 BFGS: 209 16:55:57 -638.818410 19.760587 BFGS: 210 16:55:57 -640.163255 20.190827 BFGS: 211 16:55:57 -641.465003 20.619173 BFGS: 212 16:55:58 -642.727512 21.026205 BFGS: 213 16:55:58 -643.955340 21.406964 BFGS: 214 16:55:58 -645.150049 21.752531 BFGS: 215 16:55:58 -646.314134 22.066499 BFGS: 216 16:55:58 -647.448625 22.337904 BFGS: 217 16:55:58 -648.555324 22.570312 BFGS: 218 16:55:58 -649.635335 22.759906 BFGS: 219 16:55:58 -650.689532 22.911050 BFGS: 220 16:55:58 -651.719042 23.023079 BFGS: 221 16:55:59 -652.726002 23.096729 BFGS: 222 16:55:59 -653.711921 23.136668 BFGS: 223 16:56:00 -654.677594 23.142129 BFGS: 224 16:56:00 -655.623503 23.118128 BFGS: 225 16:56:01 -656.550491 23.061724 BFGS: 226 16:56:01 -657.458241 22.983343 BFGS: 227 16:56:01 -658.347144 22.874624 BFGS: 228 16:56:01 -659.216593 22.744733 BFGS: 229 16:56:01 -660.065876 22.594544 BFGS: 230 16:56:02 -660.893759 22.430963 BFGS: 231 16:56:02 -661.699734 22.250973 BFGS: 232 16:56:02 -662.483263 22.065513 BFGS: 233 16:56:03 -663.243815 21.870944 BFGS: 234 16:56:03 -663.980985 21.677886 BFGS: 235 16:56:04 -664.694068 21.483057 BFGS: 236 16:56:04 -665.383304 21.295548 BFGS: 237 16:56:05 -666.048679 21.111431 BFGS: 238 16:56:05 -666.690888 20.936307 BFGS: 239 16:56:05 -667.310205 20.762631 BFGS: 240 16:56:06 -667.909082 20.602306 BFGS: 241 16:56:06 -668.489643 20.437530 BFGS: 242 16:56:07 -669.054996 20.275411 BFGS: 243 16:56:07 -669.607966 20.105462 BFGS: 244 16:56:08 -670.151348 19.928755 BFGS: 245 16:56:08 -670.688462 19.735783 BFGS: 246 16:56:08 -671.221682 19.532507 BFGS: 247 16:56:09 -671.753000 19.302374 BFGS: 248 16:56:09 -672.283296 19.055488 BFGS: 249 16:56:10 -672.812899 18.779058 BFGS: 250 16:56:10 -673.340366 18.489214 BFGS: 251 16:56:10 -673.862766 18.177281 BFGS: 252 16:56:10 -674.376170 17.877222 BFGS: 253 16:56:11 -674.875856 17.584102 BFGS: 254 16:56:11 -675.358270 17.312750 BFGS: 255 16:56:12 -675.820304 17.066731 BFGS: 256 16:56:12 -676.261428 16.852572 BFGS: 257 16:56:12 -676.680455 16.666292 BFGS: 258 16:56:13 -677.078137 16.503795 BFGS: 259 16:56:13 -677.456721 16.357400 BFGS: 260 16:56:14 -677.818069 16.232508 BFGS: 261 16:56:14 -678.165337 16.100605 BFGS: 262 16:56:14 -678.501476 15.974146 BFGS: 263 16:56:14 -678.829121 15.822322 BFGS: 264 16:56:15 -679.150170 15.672335 BFGS: 265 16:56:15 -679.466092 15.480998 BFGS: 266 16:56:16 -679.778003 15.284908 BFGS: 267 16:56:16 -680.085309 15.042912 BFGS: 268 16:56:16 -680.386926 14.789464 BFGS: 269 16:56:17 -680.680795 14.504910 BFGS: 270 16:56:17 -680.964233 14.218957 BFGS: 271 16:56:18 -681.235230 13.919870 BFGS: 272 16:56:18 -681.492940 13.639227 BFGS: 273 16:56:18 -681.737238 13.357159 BFGS: 274 16:56:19 -681.968904 13.083309 BFGS: 275 16:56:19 -682.189419 12.818836 BFGS: 276 16:56:20 -682.399743 12.555325 BFGS: 277 16:56:20 -682.601428 12.285480 BFGS: 278 16:56:20 -682.795559 12.013643 BFGS: 279 16:56:21 -682.982830 11.736955 BFGS: 280 16:56:21 -683.164378 11.449178 BFGS: 281 16:56:21 -683.340849 11.158571 BFGS: 282 16:56:22 -683.512799 10.862428 BFGS: 283 16:56:22 -683.680657 10.555367 BFGS: 284 16:56:22 -683.845140 10.240517 BFGS: 285 16:56:23 -684.006659 9.915437 BFGS: 286 16:56:23 -684.165618 9.584732 BFGS: 287 16:56:24 -684.322443 9.246738 BFGS: 288 16:56:24 -684.477062 8.904137 BFGS: 289 16:56:25 -684.629738 8.555347 BFGS: 290 16:56:25 -684.780758 8.205870 BFGS: 291 16:56:25 -684.930255 7.853517 BFGS: 292 16:56:26 -685.078440 7.501230 BFGS: 293 16:56:26 -685.225367 7.152662 BFGS: 294 16:56:26 -685.371241 6.811817 BFGS: 295 16:56:27 -685.516157 6.479723 BFGS: 296 16:56:27 -685.660293 6.166000 BFGS: 297 16:56:27 -685.803917 5.875348 BFGS: 298 16:56:28 -685.947125 6.009488 BFGS: 299 16:56:28 -686.090690 6.230362 BFGS: 300 16:56:28 -686.234837 6.447795 BFGS: 301 16:56:29 -686.379631 6.659109 BFGS: 302 16:56:30 -686.526194 6.861197 BFGS: 303 16:56:30 -686.675482 7.056055 BFGS: 304 16:56:31 -686.828547 7.238233 BFGS: 305 16:56:31 -686.985331 7.401085 BFGS: 306 16:56:31 -687.145828 7.537296 BFGS: 307 16:56:32 -687.298488 7.633400 BFGS: 308 16:56:32 -687.443680 7.833894 BFGS: 309 16:56:32 -687.586325 8.043668 BFGS: 310 16:56:33 -687.731780 8.224665 BFGS: 311 16:56:33 -687.879605 8.397759 BFGS: 312 16:56:34 -688.051533 8.551360 BFGS: 313 16:56:34 -688.218897 8.706951 BFGS: 314 16:56:35 -688.394313 8.786078 BFGS: 315 16:56:35 -688.601770 9.086318 BFGS: 316 16:56:36 -688.815439 9.611712 BFGS: 317 16:56:36 -689.023181 9.519099 BFGS: 318 16:56:37 -689.267010 9.725594 BFGS: 319 16:56:37 -689.553843 10.115520 BFGS: 320 16:56:37 -689.813712 9.941420 BFGS: 321 16:56:38 -690.097147 9.992870 BFGS: 322 16:56:38 -690.451914 10.341204 BFGS: 323 16:56:39 -690.809214 10.473565 BFGS: 324 16:56:39 -691.201903 10.786894 BFGS: 325 16:56:40 -691.607343 10.891952 BFGS: 326 16:56:40 -692.049857 11.244399 BFGS: 327 16:56:41 -692.496472 11.165531 BFGS: 328 16:56:41 -692.854385 14.385635 BFGS: 329 16:56:41 -693.231995 14.629823 BFGS: 330 16:56:42 -693.575311 14.826625 BFGS: 331 16:56:42 -694.125871 14.741834 BFGS: 332 16:56:43 -694.769641 14.775781 BFGS: 333 16:56:43 -695.430295 14.842380 BFGS: 334 16:56:44 -696.116009 14.907729 BFGS: 335 16:56:44 -696.813646 14.974582 BFGS: 336 16:56:44 -697.520958 15.054282 BFGS: 337 16:56:45 -698.232889 15.139122 BFGS: 338 16:56:45 -698.940651 15.239188 BFGS: 339 16:56:46 -699.637924 15.348098 BFGS: 340 16:56:46 -700.316135 15.470646 BFGS: 341 16:56:47 -700.964319 15.602198 BFGS: 342 16:56:47 -701.579969 15.731499 BFGS: 343 16:56:47 -702.169177 15.850819 BFGS: 344 16:56:48 -702.727493 15.970366 BFGS: 345 16:56:48 -703.263641 16.078319 BFGS: 346 16:56:48 -703.779798 16.179514 BFGS: 347 16:56:49 -704.278624 16.269633 BFGS: 348 16:56:49 -704.763470 16.350352 BFGS: 349 16:56:50 -705.236834 16.429945 BFGS: 350 16:56:51 -705.701569 16.488024 BFGS: 351 16:56:51 -706.154900 16.539266 BFGS: 352 16:56:51 -706.600901 16.575599 BFGS: 353 16:56:52 -707.039672 16.605698 BFGS: 354 16:56:52 -707.472616 16.626342 BFGS: 355 16:56:52 -707.899999 16.641691 BFGS: 356 16:56:53 -708.321614 16.649494 BFGS: 357 16:56:54 -708.736047 16.659458 BFGS: 358 16:56:54 -709.151924 16.660025 BFGS: 359 16:56:54 -709.563781 16.667050 BFGS: 360 16:56:55 -709.983071 16.652977 BFGS: 361 16:56:55 -710.407095 16.669728 BFGS: 362 16:56:55 -710.858864 16.638134 BFGS: 363 16:56:56 -711.326533 16.704912 BFGS: 364 16:56:56 -711.836129 16.481868 BFGS: 365 16:56:57 -712.344928 16.350821 BFGS: 366 16:56:57 -712.842799 16.334567 BFGS: 367 16:56:57 -713.345063 16.342630 BFGS: 368 16:56:58 -713.857414 16.359051 BFGS: 369 16:56:58 -714.370183 16.377804 BFGS: 370 16:56:58 -714.886912 16.400623 BFGS: 371 16:56:59 -715.406464 16.427124 BFGS: 372 16:57:00 -715.926966 16.457615 BFGS: 373 16:57:00 -716.449344 16.492297 BFGS: 374 16:57:00 -716.969888 16.529066 BFGS: 375 16:57:01 -717.491083 16.570320 BFGS: 376 16:57:01 -718.010423 16.613828 BFGS: 377 16:57:02 -718.529373 16.659265 BFGS: 378 16:57:02 -719.044904 16.706187 BFGS: 379 16:57:02 -719.557601 16.753573 BFGS: 380 16:57:03 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18.444287 BFGS: 1032 17:02:01 -1092.057956 19.614298 BFGS: 1033 17:02:01 -1092.254668 20.769228 BFGS: 1034 17:02:01 -1092.481253 22.032791 BFGS: 1035 17:02:02 -1092.741188 23.305071 BFGS: 1036 17:02:02 -1093.028029 24.678172 BFGS: 1037 17:02:03 -1093.373612 25.991391 BFGS: 1038 17:02:03 -1093.750169 27.388322 BFGS: 1039 17:02:04 -1094.163999 28.719458 BFGS: 1040 17:02:04 -1094.612179 30.033018 BFGS: 1041 17:02:05 -1095.105185 31.341472 BFGS: 1042 17:02:05 -1095.644791 32.594912 BFGS: 1043 17:02:06 -1096.228327 33.884286 BFGS: 1044 17:02:06 -1096.847950 35.116385 BFGS: 1045 17:02:06 -1097.611277 36.280312 BFGS: 1046 17:02:07 -1098.351333 37.861549 BFGS: 1047 17:02:08 -1099.301912 37.402742 BFGS: 1048 17:02:08 -1100.691799 38.618885 BFGS: 1049 17:02:09 -1102.729096 38.660789 BFGS: 1050 17:02:10 -1105.137864 38.231735 BFGS: 1051 17:02:10 -1107.268416 37.715339 BFGS: 1052 17:02:10 -1109.588913 37.085903 BFGS: 1053 17:02:11 -1111.608193 36.256737 BFGS: 1054 17:02:11 -1113.931571 35.409181 BFGS: 1055 17:02:12 -1116.125834 34.170057 BFGS: 1056 17:02:12 -1118.510141 32.711198 BFGS: 1057 17:02:13 -1120.740083 30.798998 BFGS: 1058 17:02:13 -1122.821541 28.692947 BFGS: 1059 17:02:14 -1124.547362 26.451357 BFGS: 1060 17:02:14 -1125.732845 24.813609 BFGS: 1061 17:02:15 -1126.767068 23.561864 BFGS: 1062 17:02:15 -1127.418481 23.481660 BFGS: 1063 17:02:16 -1128.380191 23.962341 BFGS: 1064 17:02:17 -1129.224565 24.641330 BFGS: 1065 17:02:18 -1130.024996 25.112692 BFGS: 1066 17:02:18 -1130.658251 25.512535 BFGS: 1067 17:02:19 -1131.203285 25.610949 BFGS: 1068 17:02:19 -1131.657373 25.764694 BFGS: 1069 17:02:20 -1132.057068 25.752656 BFGS: 1070 17:02:21 -1132.414810 25.816315 BFGS: 1071 17:02:22 -1132.746061 25.814715 BFGS: 1072 17:02:23 -1133.063278 25.870555 BFGS: 1073 17:02:24 -1133.373517 25.919329 BFGS: 1074 17:02:25 -1133.687619 26.007095 BFGS: 1075 17:02:26 -1134.011072 26.094259 BFGS: 1076 17:02:26 -1134.350186 26.190943 BFGS: 1077 17:02:27 -1134.711840 26.266834 BFGS: 1078 17:02:27 -1135.099505 26.325683 BFGS: 1079 17:02:28 -1135.511693 26.320954 BFGS: 1080 17:02:29 -1135.955441 26.248030 BFGS: 1081 17:02:30 -1136.427380 26.058786 BFGS: 1082 17:02:31 -1136.930559 25.751972 BFGS: 1083 17:02:32 -1137.460636 25.566136 BFGS: 1084 17:02:33 -1138.017348 26.362642 BFGS: 1085 17:02:33 -1138.597509 27.202610 BFGS: 1086 17:02:34 -1139.169442 28.081717 BFGS: 1087 17:02:35 -1139.707529 28.807171 BFGS: 1088 17:02:35 -1140.190391 29.489321 BFGS: 1089 17:02:36 -1140.621878 29.810619 BFGS: 1090 17:02:36 -1141.015798 30.030831 BFGS: 1091 17:02:37 -1141.396871 30.071494 BFGS: 1092 17:02:38 -1141.727378 30.025969 BFGS: 1093 17:02:39 -1142.050569 29.939123 BFGS: 1094 17:02:39 -1142.341826 29.859166 BFGS: 1095 17:02:40 -1142.638002 29.780103 BFGS: 1096 17:02:41 -1142.918824 29.752456 BFGS: 1097 17:02:42 -1143.209301 29.737718 BFGS: 1098 17:02:42 -1143.494157 29.774048 BFGS: 1099 17:02:42 -1143.784569 29.807243 BFGS: 1100 17:02:43 -1144.071488 29.892546 BFGS: 1101 17:02:43 -1144.360314 29.962142 BFGS: 1102 17:02:44 -1144.644525 30.076458 BFGS: 1103 17:02:45 -1144.929202 30.156440 BFGS: 1104 17:02:45 -1145.208645 30.277702 BFGS: 1105 17:02:46 -1145.486822 30.336479 BFGS: 1106 17:02:47 -1145.756912 30.445295 BFGS: 1107 17:02:48 -1146.025956 30.456078 BFGS: 1108 17:02:48 -1146.283479 30.524724 BFGS: 1109 17:02:49 -1146.543133 30.471594 BFGS: 1110 17:02:50 -1146.790629 30.451992 BFGS: 1111 17:02:50 -1147.040857 30.301170 BFGS: 1112 17:02:50 -1147.280745 30.139891 BFGS: 1113 17:02:51 -1147.513170 29.830644 BFGS: 1114 17:02:52 -1147.745745 29.465187 BFGS: 1115 17:02:52 -1148.022458 28.899358 BFGS: 1116 17:02:53 -1148.392256 27.988258 BFGS: 1117 17:02:54 -1148.653040 27.736553 BFGS: 1118 17:02:54 -1148.928667 27.255342 BFGS: 1119 17:02:54 -1149.049568 27.750639 BFGS: 1120 17:02:55 -1149.179185 27.808212 BFGS: 1121 17:02:55 -1149.307135 28.347260 BFGS: 1122 17:02:56 -1149.468480 28.935052 BFGS: 1123 17:02:57 -1149.541779 28.909724 BFGS: 1124 17:02:58 -1149.615676 29.021508 BFGS: 1125 17:02:58 -1149.664372 28.984252 BFGS: 1126 17:02:59 -1149.756803 28.944127 BFGS: 1127 17:02:59 -1149.794540 29.002415 BFGS: 1128 17:03:00 -1149.851220 28.948357 BFGS: 1129 17:03:01 -1149.883343 29.010154 BFGS: 1130 17:03:01 -1149.920568 28.946398 BFGS: 1131 17:03:01 -1149.945878 29.000250 BFGS: 1132 17:03:02 -1149.966341 28.985767 BFGS: 1133 17:03:03 -1149.979113 29.063606 BFGS: 1134 17:03:03 -1149.987176 29.099591 BFGS: 1135 17:03:04 -1149.992406 29.169444 BFGS: 1136 17:03:04 -1149.995581 29.208994 BFGS: 1137 17:03:05 -1149.997794 29.266552 BFGS: 1138 17:03:05 -1149.999112 29.309362 BFGS: 1139 17:03:06 -1150.000015 29.358318 BFGS: 1140 17:03:06 -1150.000567 29.391473 BFGS: 1141 17:03:07 -1150.001032 29.428323 BFGS: 1142 17:03:07 -1150.001337 29.452248 BFGS: 1143 17:03:08 -1150.001588 29.469550 BFGS: 1144 17:03:08 -1150.001716 29.476206 BFGS: 1145 17:03:09 -1150.001808 29.476329 BFGS: 1146 17:03:09 -1150.001850 29.476852 BFGS: 1147 17:03:10 -1150.001885 29.480246 BFGS: 1148 17:03:10 -1150.001896 29.479963 BFGS: 1149 17:03:11 -1150.001905 29.483307 BFGS: 1150 17:03:11 -1150.001907 29.484378 BFGS: 1151 17:03:11 -1150.001912 29.488095 BFGS: 1152 17:03:12 -1150.001914 29.489389 BFGS: 1153 17:03:12 -1150.001921 29.491892 BFGS: 1154 17:03:13 -1150.001931 29.493782 BFGS: 1155 17:03:13 -1150.001959 29.496018 BFGS: 1156 17:03:14 -1150.002023 29.498157 BFGS: 1157 17:03:15 -1150.002192 29.500206 BFGS: 1158 17:03:15 -1150.002621 29.501691 BFGS: 1159 17:03:16 -1150.003746 29.501721 BFGS: 1160 17:03:16 -1150.006663 29.498596 BFGS: 1161 17:03:17 -1150.014354 29.487981 BFGS: 1162 17:03:18 -1150.034371 29.462013 BFGS: 1163 17:03:18 -1150.087342 29.398882 BFGS: 1164 17:03:19 -1150.225409 29.257964 BFGS: 1165 17:03:19 -1150.590482 28.931546 BFGS: 1166 17:03:20 -1151.529234 28.260750 BFGS: 1167 17:03:20 -1153.523144 27.250685 BFGS: 1168 17:03:21 -1156.651103 27.274619 BFGS: 1169 17:03:21 -1160.595497 29.117830 BFGS: 1170 17:03:22 -1164.901417 29.874795 BFGS: 1171 17:03:22 -1169.263916 29.576480 BFGS: 1172 17:03:23 -1173.488939 27.934178 BFGS: 1173 17:03:23 -1177.388006 25.080455 BFGS: 1174 17:03:24 -1180.783130 20.966650 BFGS: 1175 17:03:24 -1183.586600 15.894896 BFGS: 1176 17:03:25 -1185.713634 13.221845 BFGS: 1177 17:03:26 -1186.763262 15.134430 BFGS: 1178 17:03:26 -1187.311076 17.010547 BFGS: 1179 17:03:27 -1187.827064 16.268741 BFGS: 1180 17:03:27 -1188.124589 18.203582 BFGS: 1181 17:03:28 -1188.441246 18.506737 BFGS: 1182 17:03:28 -1188.740434 19.353053 BFGS: 1183 17:03:29 -1189.045486 19.785096 BFGS: 1184 17:03:29 -1189.355809 20.145766 BFGS: 1185 17:03:30 -1189.661618 20.505325 BFGS: 1186 17:03:30 -1189.958381 20.800090 BFGS: 1187 17:03:31 -1190.241234 21.057292 BFGS: 1188 17:03:32 -1190.515825 21.076498 BFGS: 1189 17:03:32 -1190.781061 20.963057 BFGS: 1190 17:03:33 -1191.020212 20.409851 BFGS: 1191 17:03:33 -1191.193353 20.072866 BFGS: 1192 17:03:34 -1191.311782 20.082979 BFGS: 1193 17:03:34 -1191.411830 20.823041 BFGS: 1194 17:03:34 -1191.503599 21.119351 BFGS: 1195 17:03:35 -1191.606537 21.469079 BFGS: 1196 17:03:35 -1191.737341 21.591263 BFGS: 1197 17:03:36 -1191.926701 22.353298 BFGS: 1198 17:03:37 -1192.116356 22.991833 BFGS: 1199 17:03:38 -1192.295665 23.646702 BFGS: 1200 17:03:38 -1192.455418 24.342197 BFGS: 1201 17:03:39 -1192.601323 25.005214 BFGS: 1202 17:03:39 -1192.764695 25.208577 BFGS: 1203 17:03:40 -1193.011419 24.978713 BFGS: 1204 17:03:41 -1193.164125 24.185229 BFGS: 1205 17:03:42 -1193.417641 22.832556 BFGS: 1206 17:03:42 -1193.761588 23.512143 BFGS: 1207 17:03:43 -1194.251826 23.442607 BFGS: 1208 17:03:43 -1194.782472 21.919068 BFGS: 1209 17:03:44 -1195.091769 20.554695 BFGS: 1210 17:03:44 -1195.221058 21.563350 BFGS: 1211 17:03:45 -1195.324924 19.953778 BFGS: 1212 17:03:45 -1195.410679 19.973249 BFGS: 1213 17:03:46 -1195.489589 20.765499 BFGS: 1214 17:03:46 -1195.545596 20.675060 BFGS: 1215 17:03:47 -1195.587070 20.765509 BFGS: 1216 17:03:47 -1195.612080 20.222639 BFGS: 1217 17:03:48 -1195.629680 19.886930 BFGS: 1218 17:03:48 -1195.638623 19.602098 BFGS: 1219 17:03:49 -1195.645108 19.539450 BFGS: 1220 17:03:50 -1195.648900 19.489844 BFGS: 1221 17:03:51 -1195.651295 19.541200 BFGS: 1222 17:03:51 -1195.652334 19.539872 BFGS: 1223 17:03:52 -1195.652832 19.575902 BFGS: 1224 17:03:52 -1195.652874 19.566327 BFGS: 1225 17:03:53 -1195.653002 19.553497 BFGS: 1226 17:03:53 -1195.653073 19.549303 BFGS: 1227 17:03:54 -1195.653421 19.542640 BFGS: 1228 17:03:54 -1195.654260 19.534581 BFGS: 1229 17:03:55 -1195.656359 19.530337 BFGS: 1230 17:03:55 -1195.661540 19.526990 BFGS: 1231 17:03:56 -1195.676627 19.514647 BFGS: 1232 17:03:56 -1195.714200 19.496484 BFGS: 1233 17:03:57 -1195.817664 19.469852 BFGS: 1234 17:03:57 -1196.082139 19.776137 BFGS: 1235 17:03:58 -1196.784934 21.113469 BFGS: 1236 17:03:58 -1198.366953 21.844134 BFGS: 1237 17:03:59 -1200.935728 21.130687 BFGS: 1238 17:03:59 -1204.176624 18.455133 BFGS: 1239 17:04:00 -1207.454662 14.802273 BFGS: 1240 17:04:00 -1209.975322 11.716960 BFGS: 1241 17:04:01 -1210.806526 11.252077 BFGS: 1242 17:04:01 -1212.010624 11.095390 BFGS: 1243 17:04:01 -1212.283149 11.581200 BFGS: 1244 17:04:02 -1212.343271 11.826367 BFGS: 1245 17:04:02 -1212.364904 11.946870 BFGS: 1246 17:04:03 -1212.372588 12.085038 BFGS: 1247 17:04:03 -1212.376880 12.177744 BFGS: 1248 17:04:04 -1212.378491 12.185252 BFGS: 1249 17:04:05 -1212.379472 12.247117 BFGS: 1250 17:04:05 -1212.379902 12.216603 BFGS: 1251 17:04:06 -1212.382611 12.129634 BFGS: 1252 17:04:07 -1212.388882 11.979005 BFGS: 1253 17:04:08 -1212.405264 11.745586 BFGS: 1254 17:04:08 -1212.449098 11.355933 BFGS: 1255 17:04:08 -1212.558568 10.756497 BFGS: 1256 17:04:09 -1212.846032 9.801835 BFGS: 1257 17:04:09 -1213.535378 9.409892 BFGS: 1258 17:04:10 -1214.316116 10.378542 BFGS: 1259 17:04:10 -1215.209586 10.882960 BFGS: 1260 17:04:11 -1216.185242 11.069292 BFGS: 1261 17:04:12 -1217.212515 11.070547 BFGS: 1262 17:04:12 -1218.242760 10.954432 BFGS: 1263 17:04:12 -1219.245063 10.655633 BFGS: 1264 17:04:13 -1220.179854 10.179068 BFGS: 1265 17:04:13 -1221.029760 9.598440 BFGS: 1266 17:04:14 -1221.778793 8.910569 BFGS: 1267 17:04:14 -1222.421349 8.272193 BFGS: 1268 17:04:15 -1222.929519 7.658552 BFGS: 1269 17:04:15 -1223.314746 7.068753 BFGS: 1270 17:04:16 -1223.548847 6.512222 BFGS: 1271 17:04:16 -1223.662972 6.865311 BFGS: 1272 17:04:17 -1223.668659 6.957263 BFGS: 1273 17:04:17 -1223.689150 7.021473 BFGS: 1274 17:04:18 -1223.698126 7.090010 BFGS: 1275 17:04:18 -1223.707349 7.277392 BFGS: 1276 17:04:19 -1223.708931 7.386348 BFGS: 1277 17:04:19 -1223.710214 7.423557 BFGS: 1278 17:04:20 -1223.710678 7.414157 BFGS: 1279 17:04:21 -1223.710981 7.359816 BFGS: 1280 17:04:22 -1223.711090 7.356894 BFGS: 1281 17:04:22 -1223.711159 7.340414 BFGS: 1282 17:04:23 -1223.711185 7.336922 BFGS: 1283 17:04:24 -1223.711198 7.330987 BFGS: 1284 17:04:25 -1223.711201 7.331191 BFGS: 1285 17:04:25 -1223.711206 7.330397 BFGS: 1286 17:04:26 -1223.711208 7.330388 BFGS: 1287 17:04:27 -1223.711217 7.329935 BFGS: 1288 17:04:27 -1223.711233 7.328730 BFGS: 1289 17:04:28 -1223.711277 7.325884 BFGS: 1290 17:04:28 -1223.711383 7.320821 BFGS: 1291 17:04:29 -1223.711663 7.311588 BFGS: 1292 17:04:29 -1223.712382 7.295692 BFGS: 1293 17:04:29 -1223.714282 7.270744 BFGS: 1294 17:04:30 -1223.719216 7.213303 BFGS: 1295 17:04:30 -1223.731351 7.134666 BFGS: 1296 17:04:31 -1223.765488 6.979741 BFGS: 1297 17:04:31 -1223.850878 7.040837 BFGS: 1298 17:04:32 -1224.039306 7.235090 BFGS: 1299 17:04:33 -1224.343776 7.245238 BFGS: 1300 17:04:33 -1224.819007 7.552247 BFGS: 1301 17:04:34 -1225.510283 7.441990 BFGS: 1302 17:04:34 -1226.295051 6.681406 BFGS: 1303 17:04:35 -1226.895239 5.456012 BFGS: 1304 17:04:35 -1227.314920 3.874382 BFGS: 1305 17:04:36 -1227.559096 2.030831 BFGS: 1306 17:04:36 -1227.628271 0.842081 BFGS: 1307 17:04:37 -1227.634041 0.837638 BFGS: 1308 17:04:38 -1227.635844 0.870455 BFGS: 1309 17:04:38 -1227.635897 0.872716 BFGS: 1310 17:04:39 -1227.635921 0.875748 BFGS: 1311 17:04:39 -1227.635930 0.877032 BFGS: 1312 17:04:40 -1227.635934 0.878444 BFGS: 1313 17:04:40 -1227.635935 0.878828 BFGS: 1314 17:04:41 -1227.635937 0.879554 BFGS: 1315 17:04:41 -1227.635938 0.879846 BFGS: 1316 17:04:42 -1227.635944 0.880601 BFGS: 1317 17:04:43 -1227.635957 0.881542 BFGS: 1318 17:04:43 -1227.635994 0.883265 BFGS: 1319 17:04:44 -1227.636086 0.886211 BFGS: 1320 17:04:44 -1227.636330 0.891902 BFGS: 1321 17:04:44 -1227.636963 0.903187 BFGS: 1322 17:04:45 -1227.638613 0.926602 BFGS: 1323 17:04:45 -1227.642854 0.974442 BFGS: 1324 17:04:46 -1227.653461 1.062978 BFGS: 1325 17:04:47 -1227.678122 1.238934 BFGS: 1326 17:04:47 -1227.726125 1.552467 BFGS: 1327 17:04:48 -1227.789040 1.574275 BFGS: 1328 17:04:48 -1227.830215 0.952433 BFGS: 1329 17:04:49 -1227.841428 0.493965 BFGS: 1330 17:04:49 -1227.842371 0.447751 BFGS: 1331 17:04:50 -1227.842425 0.441122 BFGS: 1332 17:04:50 -1227.842448 0.437558 BFGS: 1333 17:04:51 -1227.842456 0.437334 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0.144290 BFGS: 1358 17:05:07 -1227.866967 0.144373 BFGS: 1359 17:05:08 -1227.866968 0.144524 BFGS: 1360 17:05:08 -1227.866968 0.144761 BFGS: 1361 17:05:09 -1227.866969 0.145166 BFGS: 1362 17:05:09 -1227.866972 0.145852 BFGS: 1363 17:05:10 -1227.866981 0.147059 BFGS: 1364 17:05:10 -1227.867003 0.149240 BFGS: 1365 17:05:10 -1227.867060 0.153334 BFGS: 1366 17:05:11 -1227.867209 0.161218 BFGS: 1367 17:05:11 -1227.867594 0.177623 BFGS: 1368 17:05:12 -1227.868568 0.208030 BFGS: 1369 17:05:13 -1227.870897 0.255542 BFGS: 1370 17:05:14 -1227.875773 0.359372 BFGS: 1371 17:05:14 -1227.883414 0.386396 BFGS: 1372 17:05:15 -1227.890133 0.256862 BFGS: 1373 17:05:15 -1227.892786 0.072528 BFGS: 1374 17:05:16 -1227.893061 0.007628 BFGS: 1375 17:05:16 -1227.893074 0.003023 BFGS: 1376 17:05:17 -1227.893074 0.000570 BFGS: 1377 17:05:18 -1227.893074 0.000179 BFGS: 1378 17:05:19 -1227.893074 0.000019 BFGS: 1379 17:05:19 -1227.893074 0.000004 BFGS: 1380 17:05:20 -1227.893074 0.000002 BFGS: 1381 17:05:20 -1227.893074 0.000000 BFGS: 1382 17:05:21 -1227.893074 0.000000 BFGS: 1383 17:05:21 -1227.893074 0.000000 BFGS: 1384 17:05:22 -1227.893074 0.000000 BFGS: 1385 17:05:22 -1227.893074 0.000000 BFGS: 1386 17:05:23 -1227.893074 0.000000 Minimization converged after 1386 steps. Maximum force component: 7.275487312868173e-09 eV/Angstrom Maximum stress component: 4.96009644819518e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.18740648 0.49333785 0.53794826] [0.81259352 0.99333785 0.96205174] [0.81259352 0.50666215 0.46205174] [0.18740648 0.00666215 0.03794826] [0.3557578 0.60513207 0.23644126] [0.6442422 0.10513207 0.26355874] [0.6442422 0.39486793 0.76355874] [0.3557578 0.89486793 0.73644126] [0.39997656 0.82979608 0.35032862] [0.60002344 0.32979608 0.14967138] [0.60002344 0.17020392 0.64967138] [0.39997656 0.67020392 0.85032862] [0.59728615 0.023477 0.53915376] [0.40271385 0.523477 0.96084624] [0.40271385 0.976523 0.46084624] [0.59728615 0.476523 0.03915376] [0.66082716 0.45548272 0.5890719 ] [0.33917284 0.95548272 0.9109281 ] [0.33917284 0.54451728 0.4109281 ] [0.66082716 0.04451728 0.0890719 ] [0.07904146 0.51023483 0.69480074] [0.92095854 0.01023483 0.80519926] [0.92095854 0.48976517 0.30519926] [0.07904146 0.98976517 0.19480074] [0.5464057 0.74347128 0.61899948] [0.4535943 0.24347128 0.88100052] [0.4535943 0.25652872 0.38100052] [0.5464057 0.75652872 0.11899948] [0.30839772 0.46005661 0.99685899] [0.69160228 0.96005661 0.50314101] [0.69160228 0.53994339 0.00314101] [0.30839772 0.03994339 0.49685899] [0.48183942 0.77439345 0.28805447] [0.51816058 0.27439345 0.21194553] [0.51816058 0.22560655 0.71194553] [0.48183942 0.72560655 0.78805447]] cellpar = Cell([[8.528008182749298, -5.501153286705437e-17, -0.3307819686473572], [-6.084619853897433e-18, 2.1613797315657424, 2.6434688165466502e-17], [-3.5334311071984055, 5.633017623799802e-17, 3.402371671120236]]) forces = [[ 7.35545421e-10 -1.63656772e-09 -6.86849670e-10] [-7.35545421e-10 -1.63656772e-09 6.86849670e-10] [-7.35545421e-10 1.63656772e-09 6.86849670e-10] [ 7.35545421e-10 1.63656772e-09 -6.86849670e-10] [-3.13892038e-09 1.74679485e-09 9.68056220e-11] [ 3.13892038e-09 1.74679485e-09 -9.68056220e-11] [ 3.13892038e-09 -1.74679485e-09 -9.68056220e-11] [-3.13892038e-09 -1.74679485e-09 9.68056220e-11] [ 2.69023301e-09 -2.93795053e-09 -2.69850134e-09] [-2.69023301e-09 -2.93795053e-09 2.69850134e-09] [-2.69023301e-09 2.93795053e-09 2.69850134e-09] [ 2.69023301e-09 2.93795053e-09 -2.69850134e-09] [ 2.33577838e-09 -3.84405079e-09 -4.09661796e-09] [-2.33577838e-09 -3.84405079e-09 4.09661796e-09] [-2.33577838e-09 3.84405079e-09 4.09661796e-09] [ 2.33577838e-09 3.84405079e-09 -4.09661796e-09] [ 2.51332419e-09 -6.20399089e-10 2.33798918e-09] [-2.51332419e-09 -6.20399089e-10 -2.33798918e-09] [-2.51332419e-09 6.20399089e-10 -2.33798918e-09] [ 2.51332419e-09 6.20399089e-10 2.33798918e-09] [ 4.74160728e-10 -2.62412998e-09 3.16623610e-09] [-4.74160728e-10 -2.62412998e-09 -3.16623610e-09] [-4.74160728e-10 2.62412998e-09 -3.16623610e-09] [ 4.74160728e-10 2.62412998e-09 3.16623610e-09] [ 4.01541657e-09 -1.05110337e-09 8.94140147e-10] [-4.01541657e-09 -1.05110337e-09 -8.94140147e-10] [-4.01541657e-09 1.05110337e-09 -8.94140147e-10] [ 4.01541657e-09 1.05110337e-09 8.94140147e-10] [ 1.46809499e-09 -2.20489827e-09 3.40212592e-09] [-1.46809499e-09 -2.20489827e-09 -3.40212592e-09] [-1.46809499e-09 2.20489827e-09 -3.40212592e-09] [ 1.46809499e-09 2.20489827e-09 3.40212592e-09] [ 4.95895019e-10 4.20923863e-09 7.27548731e-09] [-4.95895019e-10 4.20923863e-09 -7.27548731e-09] [-4.95895019e-10 -4.20923863e-09 -7.27548731e-09] [ 4.95895019e-10 -4.20923863e-09 7.27548731e-09]] stress = [-1.10750538e-10 4.96009645e-10 4.82686955e-10 -5.10955685e-28 -1.12251696e-10 -3.61952208e-28] energy per atom = -34.10814095068057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0