element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A8B2C3_oP52_62_2c3d_d_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4466', '1.8473433', '0.58392012', '0.82129257', '0.27924809', '0.62341343', '0.91537065', '0.79727643', '0.9776283', '0.9315697', '0.61971656', '0.96519718', '0.19872719', '0.55860135', '0.96065705', '0.064418078', '0.58479232', '0.39305085', '0.14237287', '0.68792521', '0.12278643', '0.087615355', '0.61719168', '0.10984376'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'Si', 'Si'] representative atom coordinates = [[0.82129257 0.25 0.27924809] [0.62341343 0.25 0.91537065] [0.9315697 0.61971656 0.96519718] [0.19872719 0.55860135 0.96065705] [0.06441808 0.58479232 0.39305085] [0.14237287 0.68792521 0.12278643] [0.79727643 0.25 0.9776283 ] [0.08761536 0.61719168 0.10984376]] spacegroup = 62 cell = [[11.4466, 0, 0], [0, 21.1458, 0], [0, 0, 6.6839]] ========================================= Step Time Energy fmax BFGS: 0 15:59:02 -206.144294 25.666463 BFGS: 1 15:59:03 -221.371807 10.303107 BFGS: 2 15:59:03 -231.373348 12.807838 BFGS: 3 15:59:03 -236.738704 12.453472 BFGS: 4 15:59:03 -240.345291 3.284563 BFGS: 5 15:59:03 -241.369593 2.062255 BFGS: 6 15:59:03 -241.766367 2.701156 BFGS: 7 15:59:04 -242.178111 3.057742 BFGS: 8 15:59:04 -242.615450 3.481953 BFGS: 9 15:59:04 -243.070762 3.843154 BFGS: 10 15:59:04 -243.537734 4.175836 BFGS: 11 15:59:04 -244.012879 4.497828 BFGS: 12 15:59:04 -244.494048 4.813780 BFGS: 13 15:59:04 -244.980263 5.133017 BFGS: 14 15:59:05 -245.470284 5.446619 BFGS: 15 15:59:05 -245.962626 5.756397 BFGS: 16 15:59:05 -246.457268 6.070533 BFGS: 17 15:59:05 -246.953682 6.385343 BFGS: 18 15:59:05 -247.451424 6.696286 BFGS: 19 15:59:05 -247.950416 7.008116 BFGS: 20 15:59:05 -248.450501 7.316863 BFGS: 21 15:59:05 -248.952434 7.624947 BFGS: 22 15:59:05 -249.449535 7.951640 BFGS: 23 15:59:06 -250.160508 8.014810 BFGS: 24 15:59:06 -250.900054 8.045801 BFGS: 25 15:59:06 -251.794406 8.082805 BFGS: 26 15:59:06 -252.828917 8.148566 BFGS: 27 15:59:06 -254.046726 8.169737 BFGS: 28 15:59:06 -255.489433 8.206726 BFGS: 29 15:59:06 -257.282833 8.220795 BFGS: 30 15:59:06 -259.469502 8.371185 BFGS: 31 15:59:06 -262.312005 8.486731 BFGS: 32 15:59:06 -266.120476 8.558526 BFGS: 33 15:59:07 -270.486058 8.547242 BFGS: 34 15:59:07 -272.451955 8.699318 BFGS: 35 15:59:07 -273.279895 8.927919 BFGS: 36 15:59:07 -273.968453 9.161813 BFGS: 37 15:59:07 -274.623752 9.371110 BFGS: 38 15:59:07 -275.261232 9.559990 BFGS: 39 15:59:07 -275.881511 9.720127 BFGS: 40 15:59:07 -276.501931 9.871029 BFGS: 41 15:59:08 -277.113471 9.998568 BFGS: 42 15:59:08 -277.729468 10.120706 BFGS: 43 15:59:08 -278.342228 10.226340 BFGS: 44 15:59:08 -278.955727 10.321976 BFGS: 45 15:59:08 -279.570000 10.410923 BFGS: 46 15:59:08 -280.188163 10.494295 BFGS: 47 15:59:08 -280.814199 10.573006 BFGS: 48 15:59:09 -281.449502 10.647957 BFGS: 49 15:59:09 -282.095336 10.720550 BFGS: 50 15:59:09 -282.754911 10.789965 BFGS: 51 15:59:09 -283.431511 10.882184 BFGS: 52 15:59:09 -284.129096 11.008457 BFGS: 53 15:59:09 -284.850988 11.120918 BFGS: 54 15:59:09 -285.601396 11.222842 BFGS: 55 15:59:09 -286.385010 11.322955 BFGS: 56 15:59:09 -287.208958 11.402707 BFGS: 57 15:59:10 -288.078825 11.474962 BFGS: 58 15:59:10 -289.004402 11.543655 BFGS: 59 15:59:10 -289.999047 11.590728 BFGS: 60 15:59:10 -291.072545 11.628658 BFGS: 61 15:59:10 -292.240375 11.649614 BFGS: 62 15:59:10 -293.522555 11.660581 BFGS: 63 15:59:10 -294.941870 11.651518 BFGS: 64 15:59:10 -296.528634 11.630905 BFGS: 65 15:59:10 -298.319393 11.590173 BFGS: 66 15:59:10 -300.362345 11.533509 BFGS: 67 15:59:11 -302.716554 11.455089 BFGS: 68 15:59:11 -305.456634 11.361545 BFGS: 69 15:59:11 -308.689051 11.249079 BFGS: 70 15:59:11 -312.357883 11.130089 BFGS: 71 15:59:11 -316.302915 11.010888 BFGS: 72 15:59:11 -320.537111 10.897904 BFGS: 73 15:59:11 -325.050828 10.791491 BFGS: 74 15:59:11 -329.790071 10.694262 BFGS: 75 15:59:11 -334.657473 10.600979 BFGS: 76 15:59:11 -339.454096 10.460010 BFGS: 77 15:59:12 -343.430149 10.364307 BFGS: 78 15:59:12 -346.820847 10.285748 BFGS: 79 15:59:12 -350.149034 10.242437 BFGS: 80 15:59:12 -353.106700 10.743986 BFGS: 81 15:59:12 -356.305460 11.188828 BFGS: 82 15:59:12 -359.124373 13.265757 BFGS: 83 15:59:12 -362.029714 14.545176 BFGS: 84 15:59:12 -364.764924 16.618865 BFGS: 85 15:59:12 -367.520821 18.273903 BFGS: 86 15:59:12 -370.186978 20.501872 BFGS: 87 15:59:12 -372.902516 22.335996 BFGS: 88 15:59:12 -375.587574 24.778684 BFGS: 89 15:59:12 -378.363010 26.870087 BFGS: 90 15:59:13 -381.139672 29.556878 BFGS: 91 15:59:13 -383.969932 32.181655 BFGS: 92 15:59:13 -386.791512 35.243721 BFGS: 93 15:59:13 -389.623982 38.274186 BFGS: 94 15:59:13 -392.402648 41.742806 BFGS: 95 15:59:13 -395.171234 44.960908 BFGS: 96 15:59:13 -397.847724 48.736156 BFGS: 97 15:59:13 -400.513943 51.896914 BFGS: 98 15:59:13 -403.055555 55.759915 BFGS: 99 15:59:13 -405.580367 58.674297 BFGS: 100 15:59:13 -407.959516 62.131953 BFGS: 101 15:59:13 -410.282446 64.634475 BFGS: 102 15:59:13 -412.465845 67.289360 BFGS: 103 15:59:13 -414.578210 69.229342 BFGS: 104 15:59:13 -416.599883 71.109646 BFGS: 105 15:59:13 -418.580857 72.572200 BFGS: 106 15:59:13 -420.522625 73.929420 BFGS: 107 15:59:14 -422.446102 75.039906 BFGS: 108 15:59:14 -424.348064 76.033374 BFGS: 109 15:59:14 -426.232599 76.839089 BFGS: 110 15:59:14 -428.092613 77.525887 BFGS: 111 15:59:14 -429.928274 78.065283 BFGS: 112 15:59:14 -431.735511 78.508181 BFGS: 113 15:59:14 -433.516052 78.845112 BFGS: 114 15:59:14 -435.269224 79.117614 BFGS: 115 15:59:14 -436.998517 79.316034 BFGS: 116 15:59:14 -438.705956 79.481577 BFGS: 117 15:59:14 -440.393520 79.602381 BFGS: 118 15:59:14 -442.066193 79.703278 BFGS: 119 15:59:14 -443.726500 79.781651 BFGS: 120 15:59:14 -445.376970 79.848079 BFGS: 121 15:59:14 -447.021089 79.899538 BFGS: 122 15:59:14 -448.658951 79.952836 BFGS: 123 15:59:14 -450.291765 79.980920 BFGS: 124 15:59:14 -451.917257 80.021753 BFGS: 125 15:59:15 -453.537726 80.036217 BFGS: 126 15:59:15 -455.150333 80.065843 BFGS: 127 15:59:15 -456.759024 80.054838 BFGS: 128 15:59:15 -458.358534 80.087969 BFGS: 129 15:59:15 -459.956593 80.038062 BFGS: 130 15:59:15 -461.540067 80.077912 BFGS: 131 15:59:15 -463.124047 79.980892 BFGS: 132 15:59:15 -464.692349 79.962015 BFGS: 133 15:59:15 -466.255663 79.867947 BFGS: 134 15:59:15 -467.806387 79.779524 BFGS: 135 15:59:16 -469.349288 79.655201 BFGS: 136 15:59:16 -470.882010 79.512505 BFGS: 137 15:59:16 -472.404742 79.333815 BFGS: 138 15:59:16 -473.916464 79.129023 BFGS: 139 15:59:16 -475.417960 78.890044 BFGS: 140 15:59:16 -476.908641 78.622863 BFGS: 141 15:59:16 -478.388684 78.323405 BFGS: 142 15:59:16 -479.858458 77.991471 BFGS: 143 15:59:16 -481.318186 77.631934 BFGS: 144 15:59:17 -482.768382 77.244971 BFGS: 145 15:59:17 -484.209093 76.833486 BFGS: 146 15:59:17 -485.641568 76.385180 BFGS: 147 15:59:17 -487.065241 75.926639 BFGS: 148 15:59:17 -488.483144 75.441532 BFGS: 149 15:59:17 -489.894878 74.940831 BFGS: 150 15:59:17 -491.303079 74.417247 BFGS: 151 15:59:17 -492.706937 73.889305 BFGS: 152 15:59:17 -494.109186 73.338481 BFGS: 153 15:59:17 -495.510015 72.787185 BFGS: 154 15:59:17 -496.910093 72.231738 BFGS: 155 15:59:18 -498.310899 71.663320 BFGS: 156 15:59:18 -499.711118 71.090440 BFGS: 157 15:59:18 -501.112604 70.506420 BFGS: 158 15:59:18 -502.515349 69.918756 BFGS: 159 15:59:18 -503.919602 69.326268 BFGS: 160 15:59:18 -505.331005 68.710794 BFGS: 161 15:59:18 -506.709758 69.527888 BFGS: 162 15:59:18 -508.275520 69.146418 BFGS: 163 15:59:18 -510.005690 68.795894 BFGS: 164 15:59:19 -512.006296 67.897132 BFGS: 165 15:59:19 -514.029476 67.411414 BFGS: 166 15:59:19 -515.538520 68.102398 BFGS: 167 15:59:19 -517.924661 67.327231 BFGS: 168 15:59:19 -519.895656 67.053808 BFGS: 169 15:59:19 -523.004125 65.047031 BFGS: 170 15:59:19 -526.571852 63.046123 BFGS: 171 15:59:19 -530.574597 60.357479 BFGS: 172 15:59:19 -534.665933 58.325084 BFGS: 173 15:59:19 -539.368465 54.987051 BFGS: 174 15:59:20 -543.904128 54.025537 BFGS: 175 15:59:20 -548.242512 53.840495 BFGS: 176 15:59:20 -550.356874 53.511019 BFGS: 177 15:59:20 -552.603657 53.535805 BFGS: 178 15:59:20 -554.832409 53.566069 BFGS: 179 15:59:20 -557.076174 53.580895 BFGS: 180 15:59:20 -559.637210 53.275160 BFGS: 181 15:59:20 -561.875031 53.614997 BFGS: 182 15:59:20 -564.237752 54.103045 BFGS: 183 15:59:20 -566.326061 54.183281 BFGS: 184 15:59:20 -568.514571 54.610484 BFGS: 185 15:59:20 -570.674103 54.768384 BFGS: 186 15:59:20 -573.048198 55.333995 BFGS: 187 15:59:20 -576.127171 57.654538 BFGS: 188 15:59:21 -578.603117 57.513931 BFGS: 189 15:59:21 -581.283164 56.307092 BFGS: 190 15:59:21 -583.787264 56.673992 BFGS: 191 15:59:21 -586.344115 57.006542 BFGS: 192 15:59:21 -589.037142 57.319070 BFGS: 193 15:59:21 -591.881129 57.589796 BFGS: 194 15:59:22 -594.893693 57.800063 BFGS: 195 15:59:22 -598.102889 57.944486 BFGS: 196 15:59:22 -601.529485 58.005219 BFGS: 197 15:59:22 -605.196987 57.960691 BFGS: 198 15:59:23 -609.147787 57.801023 BFGS: 199 15:59:23 -613.418121 57.501797 BFGS: 200 15:59:23 -618.055260 57.046607 BFGS: 201 15:59:23 -623.112123 56.419016 BFGS: 202 15:59:23 -628.663263 55.603959 BFGS: 203 15:59:23 -634.800599 54.583093 BFGS: 204 15:59:23 -641.690430 53.329816 BFGS: 205 15:59:23 -649.561938 51.800154 BFGS: 206 15:59:23 -658.809472 49.909559 BFGS: 207 15:59:24 -669.144926 47.700763 BFGS: 208 15:59:24 -680.250135 45.231941 BFGS: 209 15:59:24 -691.058767 42.575251 BFGS: 210 15:59:24 -699.129848 40.150328 BFGS: 211 15:59:24 -705.491330 37.986311 BFGS: 212 15:59:24 -710.302321 36.204068 BFGS: 213 15:59:24 -714.568249 34.694063 BFGS: 214 15:59:25 -717.898143 33.333382 BFGS: 215 15:59:25 -721.166435 32.175107 BFGS: 216 15:59:25 -723.897633 31.076251 BFGS: 217 15:59:25 -726.487579 30.068179 BFGS: 218 15:59:25 -728.840342 29.157155 BFGS: 219 15:59:25 -731.067459 28.248454 BFGS: 220 15:59:25 -733.161488 27.452990 BFGS: 221 15:59:25 -735.165339 26.630460 BFGS: 222 15:59:25 -737.086738 25.913483 BFGS: 223 15:59:25 -738.939868 25.172258 BFGS: 224 15:59:25 -740.739160 24.512105 BFGS: 225 15:59:25 -742.484429 23.844932 BFGS: 226 15:59:25 -744.193740 23.233541 BFGS: 227 15:59:25 -745.858935 22.627596 BFGS: 228 15:59:25 -747.498859 22.059232 BFGS: 229 15:59:25 -749.101310 21.505638 BFGS: 230 15:59:25 -750.685013 20.975906 BFGS: 231 15:59:26 -752.233662 20.463648 BFGS: 232 15:59:26 -753.766785 19.972368 BFGS: 233 15:59:26 -755.266964 19.495414 BFGS: 234 15:59:26 -756.751942 19.035251 BFGS: 235 15:59:26 -758.205789 18.587000 BFGS: 236 15:59:26 -759.643471 18.151691 BFGS: 237 15:59:26 -761.050875 17.725234 BFGS: 238 15:59:26 -762.439948 17.310244 BFGS: 239 15:59:26 -763.797237 16.897910 BFGS: 240 15:59:26 -765.133925 16.501060 BFGS: 241 15:59:26 -766.437487 16.096878 BFGS: 242 15:59:26 -767.719987 15.709124 BFGS: 243 15:59:26 -768.968184 15.309736 BFGS: 244 15:59:26 -770.193756 14.926821 BFGS: 245 15:59:27 -771.384885 14.811089 BFGS: 246 15:59:27 -772.555277 14.682195 BFGS: 247 15:59:27 -773.690096 14.577276 BFGS: 248 15:59:27 -774.804411 14.429545 BFGS: 249 15:59:27 -775.884237 14.307756 BFGS: 250 15:59:27 -776.943571 14.145300 BFGS: 251 15:59:27 -777.969667 14.012287 BFGS: 252 15:59:27 -778.977262 13.833907 BFGS: 253 15:59:27 -779.953622 13.692611 BFGS: 254 15:59:28 -780.911244 13.508755 BFGS: 255 15:59:28 -781.839979 13.358807 BFGS: 256 15:59:28 -782.751812 13.171738 BFGS: 257 15:59:28 -783.636841 13.019812 BFGS: 258 15:59:28 -784.505509 12.835090 BFGS: 259 15:59:28 -785.349652 12.683097 BFGS: 260 15:59:28 -786.179633 12.499404 BFGS: 261 15:59:28 -786.987351 12.348386 BFGS: 262 15:59:28 -787.781572 12.171963 BFGS: 263 15:59:28 -788.556677 12.024490 BFGS: 264 15:59:28 -789.319833 11.855687 BFGS: 265 15:59:28 -790.066339 11.714244 BFGS: 266 15:59:28 -790.802482 11.554743 BFGS: 267 15:59:28 -791.524326 11.421499 BFGS: 268 15:59:28 -792.237499 11.272191 BFGS: 269 15:59:28 -792.938658 11.147706 BFGS: 270 15:59:28 -793.632687 11.008975 BFGS: 271 15:59:28 -794.316669 10.894968 BFGS: 272 15:59:28 -794.995656 10.766892 BFGS: 273 15:59:29 -795.665716 10.665875 BFGS: 274 15:59:29 -796.332489 10.549294 BFGS: 275 15:59:29 -796.992871 10.456761 BFGS: 276 15:59:29 -797.651088 10.353660 BFGS: 277 15:59:29 -798.304762 10.271032 BFGS: 278 15:59:29 -798.957212 10.179468 BFGS: 279 15:59:29 -799.606895 10.102758 BFGS: 280 15:59:29 -800.256025 10.022822 BFGS: 281 15:59:29 -800.904314 9.951503 BFGS: 282 15:59:29 -801.552888 9.876652 BFGS: 283 15:59:29 -802.199969 10.064024 BFGS: 284 15:59:29 -802.852931 10.353156 BFGS: 285 15:59:29 -803.506258 10.576328 BFGS: 286 15:59:30 -804.186810 11.033660 BFGS: 287 15:59:30 -804.861208 11.326239 BFGS: 288 15:59:30 -805.549537 11.515102 BFGS: 289 15:59:30 -806.249380 11.712755 BFGS: 290 15:59:30 -806.964428 11.885117 BFGS: 291 15:59:30 -807.696404 12.042850 BFGS: 292 15:59:30 -808.447051 12.183195 BFGS: 293 15:59:30 -809.217265 12.311487 BFGS: 294 15:59:30 -810.008176 12.424351 BFGS: 295 15:59:30 -810.820513 12.530134 BFGS: 296 15:59:30 -811.654660 12.625777 BFGS: 297 15:59:30 -812.511978 12.713166 BFGS: 298 15:59:31 -813.392636 12.792525 BFGS: 299 15:59:31 -814.297814 12.866333 BFGS: 300 15:59:31 -815.228105 12.932461 BFGS: 301 15:59:31 -816.183858 12.996235 BFGS: 302 15:59:31 -817.165853 13.053367 BFGS: 303 15:59:31 -818.174606 13.105115 BFGS: 304 15:59:31 -819.210789 13.153302 BFGS: 305 15:59:31 -820.274513 13.196885 BFGS: 306 15:59:31 -821.367097 13.234973 BFGS: 307 15:59:31 -822.488446 13.271158 BFGS: 308 15:59:31 -823.636810 13.300724 BFGS: 309 15:59:31 -824.813231 13.327830 BFGS: 310 15:59:32 -826.017724 13.350735 BFGS: 311 15:59:32 -827.249777 13.372106 BFGS: 312 15:59:32 -828.509767 13.389255 BFGS: 313 15:59:32 -829.797367 13.400680 BFGS: 314 15:59:32 -831.112580 13.411688 BFGS: 315 15:59:32 -832.455032 13.418810 BFGS: 316 15:59:32 -833.824812 13.422071 BFGS: 317 15:59:32 -835.221055 13.423585 BFGS: 318 15:59:32 -836.643686 13.544268 BFGS: 319 15:59:32 -838.092019 13.816449 BFGS: 320 15:59:32 -839.565709 14.088961 BFGS: 321 15:59:32 -841.064479 14.361076 BFGS: 322 15:59:32 -842.588280 14.635357 BFGS: 323 15:59:32 -844.135705 14.904780 BFGS: 324 15:59:33 -845.705711 15.177060 BFGS: 325 15:59:33 -847.297146 15.446821 BFGS: 326 15:59:33 -848.910451 15.715784 BFGS: 327 15:59:33 -850.544270 15.982976 BFGS: 328 15:59:33 -852.198082 16.249391 BFGS: 329 15:59:33 -853.869450 16.512861 BFGS: 330 15:59:33 -855.558975 16.774865 BFGS: 331 15:59:33 -857.264964 17.034032 BFGS: 332 15:59:33 -858.986249 17.292395 BFGS: 333 15:59:33 -860.722814 17.544500 BFGS: 334 15:59:33 -862.471370 17.795230 BFGS: 335 15:59:33 -864.230842 18.042174 BFGS: 336 15:59:34 -865.999486 18.285631 BFGS: 337 15:59:34 -867.775605 18.525084 BFGS: 338 15:59:34 -869.557503 18.760400 BFGS: 339 15:59:34 -871.343511 18.991037 BFGS: 340 15:59:34 -873.131524 19.217687 BFGS: 341 15:59:34 -874.919277 19.438926 BFGS: 342 15:59:34 -876.705340 19.655665 BFGS: 343 15:59:34 -878.486340 19.867378 BFGS: 344 15:59:34 -880.260376 20.074903 BFGS: 345 15:59:34 -882.024692 20.276837 BFGS: 346 15:59:34 -883.777165 20.476342 BFGS: 347 15:59:34 -885.515106 20.664688 BFGS: 348 15:59:35 -887.235132 20.853713 BFGS: 349 15:59:35 -888.935025 21.038469 BFGS: 350 15:59:35 -890.609356 21.218281 BFGS: 351 15:59:35 -892.243138 21.395456 BFGS: 352 15:59:35 -893.870187 21.567628 BFGS: 353 15:59:35 -895.490068 21.739290 BFGS: 354 15:59:35 -897.102686 21.909047 BFGS: 355 15:59:35 -898.707464 22.080216 BFGS: 356 15:59:36 -900.304959 22.246188 BFGS: 357 15:59:36 -901.895341 22.411605 BFGS: 358 15:59:36 -903.478043 22.572318 BFGS: 359 15:59:36 -905.053480 22.734868 BFGS: 360 15:59:36 -906.621295 22.892838 BFGS: 361 15:59:36 -908.181515 23.048449 BFGS: 362 15:59:36 -909.734190 23.200772 BFGS: 363 15:59:37 -911.279498 23.350345 BFGS: 364 15:59:37 -912.817626 23.496739 BFGS: 365 15:59:37 -914.348946 23.640114 BFGS: 366 15:59:37 -915.873219 23.778063 BFGS: 367 15:59:37 -917.391791 23.917061 BFGS: 368 15:59:37 -918.903660 24.049848 BFGS: 369 15:59:38 -920.411091 24.181188 BFGS: 370 15:59:38 -921.913672 24.314647 BFGS: 371 15:59:38 -923.411677 24.439560 BFGS: 372 15:59:38 -924.905815 24.564162 BFGS: 373 15:59:38 -926.396521 24.682739 BFGS: 374 15:59:38 -927.884386 24.799497 BFGS: 375 15:59:38 -929.370903 24.913696 BFGS: 376 15:59:38 -930.855488 25.023721 BFGS: 377 15:59:38 -932.338369 25.134062 BFGS: 378 15:59:38 -933.821474 25.241413 BFGS: 379 15:59:39 -935.304331 25.342519 BFGS: 380 15:59:39 -936.788945 25.446237 BFGS: 381 15:59:39 -938.275770 25.546776 BFGS: 382 15:59:39 -939.764977 25.647305 BFGS: 383 15:59:39 -941.257132 25.747022 BFGS: 384 15:59:39 -942.753011 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16:00:15 -1290.560835 18.459132 BFGS: 696 16:00:15 -1294.813397 19.255634 BFGS: 697 16:00:15 -1298.496653 20.958659 BFGS: 698 16:00:15 -1301.824616 22.306492 BFGS: 699 16:00:15 -1305.015741 23.267106 BFGS: 700 16:00:15 -1308.062338 23.903374 BFGS: 701 16:00:15 -1311.076269 24.109503 BFGS: 702 16:00:15 -1313.912294 23.938731 BFGS: 703 16:00:15 -1316.233795 23.460080 BFGS: 704 16:00:15 -1318.114515 22.855429 BFGS: 705 16:00:15 -1319.778856 22.201659 BFGS: 706 16:00:15 -1321.240264 21.491009 BFGS: 707 16:00:16 -1322.609095 20.823288 BFGS: 708 16:00:16 -1323.876658 20.084562 BFGS: 709 16:00:16 -1325.102184 19.414030 BFGS: 710 16:00:16 -1326.284413 18.674530 BFGS: 711 16:00:16 -1327.467161 17.995671 BFGS: 712 16:00:16 -1328.639540 17.460255 BFGS: 713 16:00:16 -1329.833145 17.592212 BFGS: 714 16:00:16 -1331.058088 17.708124 BFGS: 715 16:00:16 -1332.313132 17.853394 BFGS: 716 16:00:16 -1333.621996 17.961952 BFGS: 717 16:00:16 -1335.000578 18.051278 BFGS: 718 16:00:16 -1336.438874 18.299678 BFGS: 719 16:00:16 -1337.941515 19.450977 BFGS: 720 16:00:16 -1339.539389 20.891689 BFGS: 721 16:00:16 -1341.228257 22.632641 BFGS: 722 16:00:16 -1343.019583 24.636814 BFGS: 723 16:00:16 -1344.900753 26.800019 BFGS: 724 16:00:17 -1346.870068 29.033220 BFGS: 725 16:00:17 -1348.905710 31.232464 BFGS: 726 16:00:17 -1351.013679 33.371528 BFGS: 727 16:00:17 -1353.196028 35.438797 BFGS: 728 16:00:17 -1355.440252 37.411511 BFGS: 729 16:00:17 -1357.768198 39.344834 BFGS: 730 16:00:17 -1360.147100 41.171712 BFGS: 731 16:00:17 -1362.599030 42.989761 BFGS: 732 16:00:17 -1365.079263 44.694511 BFGS: 733 16:00:17 -1367.631195 46.446273 BFGS: 734 16:00:17 -1370.167394 48.009786 BFGS: 735 16:00:17 -1372.826769 49.767087 BFGS: 736 16:00:17 -1375.341562 51.128361 BFGS: 737 16:00:17 -1378.084221 52.900021 BFGS: 738 16:00:17 -1380.623786 54.197147 BFGS: 739 16:00:17 -1383.315336 55.755883 BFGS: 740 16:00:18 -1385.924942 57.068348 BFGS: 741 16:00:18 -1388.598862 58.445460 BFGS: 742 16:00:18 -1391.242787 59.691887 BFGS: 743 16:00:18 -1393.940294 60.931184 BFGS: 744 16:00:18 -1396.641030 62.074075 BFGS: 745 16:00:18 -1399.371661 63.166045 BFGS: 746 16:00:18 -1402.127236 64.161812 BFGS: 747 16:00:18 -1404.940141 65.099319 BFGS: 748 16:00:18 -1407.773770 65.926842 BFGS: 749 16:00:18 -1410.672083 66.676663 BFGS: 750 16:00:18 -1413.619004 67.311386 BFGS: 751 16:00:18 -1416.617668 67.842599 BFGS: 752 16:00:18 -1419.715063 68.253182 BFGS: 753 16:00:18 -1422.872600 68.539037 BFGS: 754 16:00:18 -1426.139097 68.696744 BFGS: 755 16:00:18 -1429.479034 68.712543 BFGS: 756 16:00:18 -1432.958732 68.592734 BFGS: 757 16:00:19 -1436.517387 68.314029 BFGS: 758 16:00:19 -1440.209805 67.900183 BFGS: 759 16:00:19 -1443.975196 67.328634 BFGS: 760 16:00:19 -1447.920280 66.604544 BFGS: 761 16:00:19 -1451.884509 65.719737 BFGS: 762 16:00:19 -1456.078658 64.669951 BFGS: 763 16:00:19 -1460.188976 63.473995 BFGS: 764 16:00:19 -1464.636323 62.083246 BFGS: 765 16:00:19 -1468.832167 60.544397 BFGS: 766 16:00:19 -1473.559125 58.735892 BFGS: 767 16:00:19 -1477.653633 56.826878 BFGS: 768 16:00:19 -1482.596155 54.456953 BFGS: 769 16:00:19 -1486.361980 54.964034 BFGS: 770 16:00:19 -1490.600895 55.346231 BFGS: 771 16:00:19 -1493.913809 56.738439 BFGS: 772 16:00:19 -1497.325856 56.612817 BFGS: 773 16:00:19 -1500.573211 57.093486 BFGS: 774 16:00:20 -1503.652858 56.155235 BFGS: 775 16:00:20 -1506.594715 55.450331 BFGS: 776 16:00:20 -1509.193876 54.254619 BFGS: 777 16:00:20 -1511.879973 53.213019 BFGS: 778 16:00:20 -1514.334888 52.013093 BFGS: 779 16:00:20 -1516.916917 50.954621 BFGS: 780 16:00:20 -1519.310732 49.815023 BFGS: 781 16:00:20 -1521.832874 48.789623 BFGS: 782 16:00:20 -1524.182178 47.696680 BFGS: 783 16:00:20 -1526.646754 46.690515 BFGS: 784 16:00:20 -1528.963080 45.607026 BFGS: 785 16:00:20 -1531.369680 44.578889 BFGS: 786 16:00:20 -1533.651386 43.467170 BFGS: 787 16:00:20 -1535.996015 42.376226 BFGS: 788 16:00:20 -1538.238950 41.197957 BFGS: 789 16:00:20 -1540.527351 40.016240 BFGS: 790 16:00:20 -1542.731717 38.734147 BFGS: 791 16:00:20 -1544.972267 37.430473 BFGS: 792 16:00:21 -1547.159046 35.998882 BFGS: 793 16:00:21 -1549.379038 34.534369 BFGS: 794 16:00:21 -1551.593155 32.895780 BFGS: 795 16:00:21 -1553.844405 31.222892 BFGS: 796 16:00:21 -1556.209595 29.239737 BFGS: 797 16:00:21 -1558.593380 27.263459 BFGS: 798 16:00:21 -1561.021959 25.009775 BFGS: 799 16:00:21 -1563.943767 22.275751 BFGS: 800 16:00:21 -1566.902538 19.439391 BFGS: 801 16:00:21 -1571.359422 15.095566 BFGS: 802 16:00:21 -1575.211889 12.735834 BFGS: 803 16:00:21 -1578.062270 11.133456 BFGS: 804 16:00:21 -1579.878760 10.465900 BFGS: 805 16:00:21 -1581.436694 9.887195 BFGS: 806 16:00:21 -1582.786144 9.391674 BFGS: 807 16:00:22 -1584.014651 9.433236 BFGS: 808 16:00:22 -1585.112053 9.554411 BFGS: 809 16:00:22 -1586.136101 9.651413 BFGS: 810 16:00:22 -1587.050635 9.753280 BFGS: 811 16:00:22 -1587.905619 9.805489 BFGS: 812 16:00:22 -1588.671288 9.835309 BFGS: 813 16:00:22 -1589.384476 9.791204 BFGS: 814 16:00:22 -1590.024501 9.713520 BFGS: 815 16:00:22 -1590.619393 9.546571 BFGS: 816 16:00:22 -1591.154197 9.325182 BFGS: 817 16:00:22 -1591.654217 8.988712 BFGS: 818 16:00:22 -1592.105187 8.572327 BFGS: 819 16:00:22 -1592.542431 7.946524 BFGS: 820 16:00:22 -1592.953828 7.417874 BFGS: 821 16:00:23 -1593.366538 7.185366 BFGS: 822 16:00:23 -1593.676410 6.909556 BFGS: 823 16:00:23 -1594.020753 6.324076 BFGS: 824 16:00:23 -1594.236144 5.921241 BFGS: 825 16:00:23 -1594.400882 5.560588 BFGS: 826 16:00:23 -1594.530868 5.479895 BFGS: 827 16:00:23 -1594.753877 5.658752 BFGS: 828 16:00:23 -1595.134994 6.139964 BFGS: 829 16:00:23 -1595.577685 6.762499 BFGS: 830 16:00:23 -1595.935514 7.178637 BFGS: 831 16:00:23 -1596.279671 7.536626 BFGS: 832 16:00:23 -1596.628281 7.854561 BFGS: 833 16:00:23 -1596.989442 8.147493 BFGS: 834 16:00:23 -1597.370501 8.438331 BFGS: 835 16:00:23 -1597.769560 8.709266 BFGS: 836 16:00:24 -1598.191878 8.966362 BFGS: 837 16:00:24 -1598.639492 9.211611 BFGS: 838 16:00:24 -1599.108962 9.436279 BFGS: 839 16:00:24 -1599.610811 9.650608 BFGS: 840 16:00:24 -1600.140776 9.837629 BFGS: 841 16:00:24 -1600.693790 9.995028 BFGS: 842 16:00:24 -1601.283492 10.117967 BFGS: 843 16:00:24 -1601.919932 10.202058 BFGS: 844 16:00:24 -1602.621125 10.244454 BFGS: 845 16:00:24 -1603.405865 10.337202 BFGS: 846 16:00:24 -1604.295485 10.960133 BFGS: 847 16:00:24 -1605.325739 11.600455 BFGS: 848 16:00:24 -1606.554290 12.243584 BFGS: 849 16:00:24 -1608.063245 12.901586 BFGS: 850 16:00:24 -1610.007829 13.569995 BFGS: 851 16:00:25 -1612.378848 14.122406 BFGS: 852 16:00:25 -1614.853375 14.283847 BFGS: 853 16:00:25 -1617.068423 14.031926 BFGS: 854 16:00:25 -1619.003781 13.371624 BFGS: 855 16:00:25 -1620.754419 12.503756 BFGS: 856 16:00:25 -1622.390809 11.469219 BFGS: 857 16:00:25 -1623.933507 10.527947 BFGS: 858 16:00:25 -1625.400945 10.522856 BFGS: 859 16:00:25 -1626.799085 10.473865 BFGS: 860 16:00:25 -1628.136804 10.367835 BFGS: 861 16:00:25 -1629.414385 10.210739 BFGS: 862 16:00:25 -1630.641132 9.992884 BFGS: 863 16:00:25 -1631.808803 9.719592 BFGS: 864 16:00:25 -1632.929327 9.385322 BFGS: 865 16:00:25 -1633.978583 9.001309 BFGS: 866 16:00:25 -1634.968789 8.571119 BFGS: 867 16:00:26 -1635.870754 8.133493 BFGS: 868 16:00:26 -1636.712589 7.689705 BFGS: 869 16:00:26 -1637.458374 7.280981 BFGS: 870 16:00:26 -1638.177659 6.928684 BFGS: 871 16:00:26 -1638.802366 6.676064 BFGS: 872 16:00:26 -1639.457909 6.799533 BFGS: 873 16:00:26 -1640.054902 6.952773 BFGS: 874 16:00:26 -1640.697693 7.127480 BFGS: 875 16:00:26 -1641.368084 7.266753 BFGS: 876 16:00:26 -1642.077152 7.456075 BFGS: 877 16:00:26 -1642.846050 7.546907 BFGS: 878 16:00:26 -1643.644909 7.386713 BFGS: 879 16:00:26 -1644.481723 7.006986 BFGS: 880 16:00:26 -1645.318637 6.435223 BFGS: 881 16:00:26 -1646.144678 5.942280 BFGS: 882 16:00:27 -1646.934234 5.392947 BFGS: 883 16:00:27 -1647.692696 4.942297 BFGS: 884 16:00:27 -1648.419674 4.603828 BFGS: 885 16:00:27 -1649.123794 4.165569 BFGS: 886 16:00:27 -1649.802999 3.755143 BFGS: 887 16:00:27 -1650.431555 4.898753 BFGS: 888 16:00:27 -1650.953409 6.579091 BFGS: 889 16:00:27 -1651.214672 6.994853 BFGS: 890 16:00:27 -1651.419334 6.823589 BFGS: 891 16:00:27 -1651.540886 6.512185 BFGS: 892 16:00:27 -1651.675107 6.014703 BFGS: 893 16:00:27 -1651.799098 5.761699 BFGS: 894 16:00:27 -1651.921325 5.523850 BFGS: 895 16:00:28 -1652.016426 5.585367 BFGS: 896 16:00:28 -1652.099592 5.474993 BFGS: 897 16:00:28 -1652.178723 5.246144 BFGS: 898 16:00:28 -1652.239920 4.711426 BFGS: 899 16:00:28 -1652.285750 4.186928 BFGS: 900 16:00:28 -1652.327160 3.593136 BFGS: 901 16:00:28 -1652.364406 3.135853 BFGS: 902 16:00:28 -1652.403591 2.723526 BFGS: 903 16:00:28 -1652.434495 2.498759 BFGS: 904 16:00:28 -1652.461636 2.405520 BFGS: 905 16:00:28 -1652.477840 2.352926 BFGS: 906 16:00:28 -1652.486560 2.302377 BFGS: 907 16:00:28 -1652.492229 2.224964 BFGS: 908 16:00:28 -1652.498175 2.132543 BFGS: 909 16:00:28 -1652.505074 2.061923 BFGS: 910 16:00:29 -1652.513995 2.097385 BFGS: 911 16:00:29 -1652.526221 2.130562 BFGS: 912 16:00:29 -1652.544216 2.355537 BFGS: 913 16:00:29 -1652.570366 2.553155 BFGS: 914 16:00:29 -1652.608038 2.645239 BFGS: 915 16:00:29 -1652.660071 2.552183 BFGS: 916 16:00:29 -1652.718983 2.319038 BFGS: 917 16:00:29 -1652.783087 2.040217 BFGS: 918 16:00:29 -1652.841747 2.010311 BFGS: 919 16:00:29 -1652.858912 2.017411 BFGS: 920 16:00:29 -1652.866570 2.023456 BFGS: 921 16:00:29 -1652.869353 2.009956 BFGS: 922 16:00:29 -1652.873626 1.996976 BFGS: 923 16:00:30 -1652.876740 1.977068 BFGS: 924 16:00:30 -1652.893282 1.912088 BFGS: 925 16:00:30 -1652.918076 1.824749 BFGS: 926 16:00:30 -1652.996341 1.619958 BFGS: 927 16:00:30 -1653.146115 1.808425 BFGS: 928 16:00:30 -1653.428492 2.032555 BFGS: 929 16:00:30 -1653.731618 1.631602 BFGS: 930 16:00:30 -1653.966252 1.642507 BFGS: 931 16:00:30 -1654.130044 2.123937 BFGS: 932 16:00:31 -1654.253281 2.493853 BFGS: 933 16:00:31 -1654.370887 2.794920 BFGS: 934 16:00:31 -1654.486814 3.023601 BFGS: 935 16:00:31 -1654.598451 3.232008 BFGS: 936 16:00:31 -1654.698919 3.387863 BFGS: 937 16:00:31 -1654.772718 3.496401 BFGS: 938 16:00:31 -1654.804596 3.601178 BFGS: 939 16:00:31 -1654.819962 3.634798 BFGS: 940 16:00:32 -1654.822978 3.831847 BFGS: 941 16:00:32 -1654.831023 3.702549 BFGS: 942 16:00:32 -1654.834080 3.665343 BFGS: 943 16:00:32 -1654.837115 3.635115 BFGS: 944 16:00:32 -1654.838118 3.662498 BFGS: 945 16:00:32 -1654.839871 3.702101 BFGS: 946 16:00:32 -1654.841538 3.730059 BFGS: 947 16:00:32 -1654.845843 3.770347 BFGS: 948 16:00:33 -1654.855768 3.822423 BFGS: 949 16:00:33 -1654.880968 3.896233 BFGS: 950 16:00:33 -1654.942285 3.990256 BFGS: 951 16:00:33 -1655.087402 4.086970 BFGS: 952 16:00:33 -1655.390317 4.112154 BFGS: 953 16:00:33 -1655.859271 3.897855 BFGS: 954 16:00:33 -1656.469321 3.277660 BFGS: 955 16:00:33 -1656.865516 2.544498 BFGS: 956 16:00:34 -1657.034892 2.282382 BFGS: 957 16:00:34 -1657.179694 1.900651 BFGS: 958 16:00:34 -1657.269442 1.638453 BFGS: 959 16:00:34 -1657.314229 1.364872 BFGS: 960 16:00:34 -1657.329111 1.256402 BFGS: 961 16:00:34 -1657.339664 1.147924 BFGS: 962 16:00:34 -1657.344559 1.115332 BFGS: 963 16:00:34 -1657.347298 1.071337 BFGS: 964 16:00:34 -1657.348310 1.063648 BFGS: 965 16:00:35 -1657.349918 1.030830 BFGS: 966 16:00:35 -1657.350879 1.012127 BFGS: 967 16:00:35 -1657.355169 1.123233 BFGS: 968 16:00:35 -1657.362959 1.284519 BFGS: 969 16:00:35 -1657.382399 1.462067 BFGS: 970 16:00:35 -1657.418534 1.494753 BFGS: 971 16:00:35 -1657.465338 1.123209 BFGS: 972 16:00:35 -1657.498665 0.425167 BFGS: 973 16:00:36 -1657.507778 0.054151 BFGS: 974 16:00:36 -1657.508582 0.025496 BFGS: 975 16:00:36 -1657.508617 0.012956 BFGS: 976 16:00:36 -1657.508627 0.004233 BFGS: 977 16:00:36 -1657.508628 0.000686 BFGS: 978 16:00:36 -1657.508628 0.000155 BFGS: 979 16:00:36 -1657.508628 0.000088 BFGS: 980 16:00:36 -1657.508628 0.000016 BFGS: 981 16:00:37 -1657.508628 0.000004 BFGS: 982 16:00:37 -1657.508628 0.000001 BFGS: 983 16:00:37 -1657.508628 0.000000 BFGS: 984 16:00:37 -1657.508628 0.000000 BFGS: 985 16:00:37 -1657.508628 0.000000 BFGS: 986 16:00:37 -1657.508628 0.000000 BFGS: 987 16:00:37 -1657.508628 0.000000 Minimization converged after 987 steps. Maximum force component: 1.4908022610275715e-08 eV/Angstrom Maximum stress component: 3.127696892915257e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.83460706 0.25 0.53692294] [0.66539294 0.75 0.03692294] [0.16539294 0.75 0.46307706] [0.33460706 0.25 0.96307706] [0.49587122 0.25 0.56391499] [0.00412878 0.75 0.06391499] [0.50412878 0.75 0.43608501] [0.99587122 0.25 0.93608501] [0.85391575 0.57690304 0.00800695] [0.64608425 0.42309696 0.50800695] [0.14608425 0.07690304 0.99199305] [0.35391575 0.92309696 0.49199305] [0.14608425 0.42309696 0.99199305] [0.35391575 0.57690304 0.49199305] [0.85391575 0.92309696 0.00800695] [0.64608425 0.07690304 0.50800695] [0.37339867 0.55918572 0.00768859] [0.12660133 0.44081428 0.50768859] [0.62660133 0.05918572 0.99231141] [0.87339867 0.94081428 0.49231141] [0.62660133 0.44081428 0.99231141] [0.87339867 0.55918572 0.49231141] [0.37339867 0.94081428 0.00768859] [0.12660133 0.05918572 0.50768859] [0.1131393 0.58811837 0.23194274] [0.3868607 0.41188163 0.73194274] [0.8868607 0.08811837 0.76805726] [0.6131393 0.91188163 0.26805726] [0.8868607 0.41188163 0.76805726] [0.6131393 0.58811837 0.26805726] [0.1131393 0.91188163 0.23194274] [0.3868607 0.08811837 0.73194274] [0.323833 0.686204 0.21356226] [0.176167 0.313796 0.71356226] [0.676167 0.186204 0.78643774] [0.823833 0.813796 0.28643774] [0.676167 0.313796 0.78643774] [0.823833 0.686204 0.28643774] [0.323833 0.813796 0.21356226] [0.176167 0.186204 0.71356226] [0.64208742 0.25 0.15029549] [0.85791258 0.75 0.65029549] [0.35791258 0.75 0.84970451] [0.14208742 0.25 0.34970451] [0.11252011 0.60688072 0.76978937] [0.38747989 0.39311928 0.26978937] [0.88747989 0.10688072 0.23021063] [0.61252011 0.89311928 0.73021063] [0.88747989 0.39311928 0.23021063] [0.61252011 0.60688072 0.73021063] [0.11252011 0.89311928 0.76978937] [0.38747989 0.10688072 0.26978937]] cellpar = Cell([[6.435847342427111, -4.7546547347227184e-35, 0.0], [2.996418224787721e-34, 10.113948690261408, 0.0], [0.0, 0.0, 4.401964119400995]]) forces = [[ 7.30210622e-09 -4.78709923e-29 -4.30872445e-09] [-7.30210622e-09 1.27655980e-28 -4.30872445e-09] [-7.30210622e-09 5.39462670e-44 4.30872445e-09] [ 7.30210622e-09 -1.27655980e-28 4.30872445e-09] [ 2.58118654e-09 6.38279898e-29 1.49080226e-08] [-2.58118654e-09 2.55311959e-28 1.49080226e-08] [-2.58118654e-09 1.90692075e-44 -1.49080226e-08] [ 2.58118654e-09 -1.59569974e-28 -1.49080226e-08] [-3.17231273e-09 3.91113901e-09 8.74757940e-10] [ 3.17231273e-09 -3.91113901e-09 8.74757940e-10] [ 3.17231273e-09 3.91113901e-09 -8.74757940e-10] [-3.17231273e-09 -3.91113901e-09 -8.74757940e-10] [ 3.17231273e-09 -3.91113901e-09 -8.74757940e-10] [-3.17231273e-09 3.91113901e-09 -8.74757940e-10] [-3.17231273e-09 -3.91113901e-09 8.74757940e-10] [ 3.17231273e-09 3.91113901e-09 8.74757940e-10] [ 8.96163911e-09 6.23694700e-10 5.11217652e-09] [-8.96163911e-09 -6.23694700e-10 5.11217652e-09] [-8.96163911e-09 6.23694700e-10 -5.11217652e-09] [ 8.96163911e-09 -6.23694700e-10 -5.11217652e-09] [-8.96163911e-09 -6.23694700e-10 -5.11217652e-09] [ 8.96163911e-09 6.23694700e-10 -5.11217652e-09] [ 8.96163911e-09 -6.23694700e-10 5.11217652e-09] [-8.96163911e-09 6.23694700e-10 5.11217652e-09] [ 1.87122908e-09 -5.98686867e-11 2.19741171e-09] [-1.87122908e-09 5.98686867e-11 2.19741171e-09] [-1.87122908e-09 -5.98686867e-11 -2.19741171e-09] [ 1.87122908e-09 5.98686867e-11 -2.19741171e-09] [-1.87122908e-09 5.98686867e-11 -2.19741171e-09] [ 1.87122908e-09 -5.98686867e-11 -2.19741171e-09] [ 1.87122908e-09 5.98686867e-11 2.19741171e-09] [-1.87122908e-09 -5.98686867e-11 2.19741171e-09] [ 8.47101772e-09 5.55921849e-09 5.19020580e-09] [-8.47101772e-09 -5.55921849e-09 5.19020580e-09] [-8.47101772e-09 5.55921849e-09 -5.19020580e-09] [ 8.47101772e-09 -5.55921849e-09 -5.19020580e-09] [-8.47101772e-09 -5.55921849e-09 -5.19020580e-09] [ 8.47101772e-09 5.55921849e-09 -5.19020580e-09] [ 8.47101772e-09 -5.55921849e-09 5.19020580e-09] [-8.47101772e-09 5.55921849e-09 5.19020580e-09] [ 5.51816996e-09 3.19139949e-29 -1.14164069e-08] [-5.51816996e-09 -3.19139949e-29 -1.14164069e-08] [-5.51816996e-09 4.07669597e-44 1.14164069e-08] [ 5.51816996e-09 1.59569974e-29 1.14164069e-08] [-5.09674079e-09 8.68715583e-09 -1.44040789e-09] [ 5.09674079e-09 -8.68715583e-09 -1.44040789e-09] [ 5.09674079e-09 8.68715583e-09 1.44040789e-09] [-5.09674079e-09 -8.68715583e-09 1.44040789e-09] [ 5.09674079e-09 -8.68715583e-09 1.44040789e-09] [-5.09674079e-09 8.68715583e-09 1.44040789e-09] [-5.09674079e-09 -8.68715583e-09 -1.44040789e-09] [ 5.09674079e-09 8.68715583e-09 -1.44040789e-09]] stress = [-3.12769689e-10 1.72261595e-10 -3.12325034e-10 0.00000000e+00 0.00000000e+00 -1.93907200e-31] energy per atom = -31.87516593242538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0