element(s): ['Cl', 'O'] AFLOW prototype label: A2B_tI24_141_h_e Parameter names: ['a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9676', '1.2305964', '0.094491096', '0.43054064', '0.19196707'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'O'] representative atom coordinates = [[0. 0.18054064 0.31696707] [0. 0. 0.2194911 ]] spacegroup = 141 cell = [[7.9676, 0, 0], [0, 7.9676, 0], [0, 0, 9.8049]] ========================================= Step Time Energy fmax BFGS: 0 16:07:58 -107.823765 5.031193 BFGS: 1 16:07:59 -109.760380 4.970051 BFGS: 2 16:07:59 -110.968424 3.256687 BFGS: 3 16:07:59 -111.872756 3.580684 BFGS: 4 16:07:59 -112.753354 3.937661 BFGS: 5 16:07:59 -113.536551 4.314627 BFGS: 6 16:07:59 -114.171243 4.649088 BFGS: 7 16:07:59 -114.725974 4.996145 BFGS: 8 16:07:59 -115.269474 5.356687 BFGS: 9 16:07:59 -115.820668 5.626882 BFGS: 10 16:07:59 -116.377297 5.854457 BFGS: 11 16:07:59 -116.941682 6.031540 BFGS: 12 16:07:59 -117.515092 6.154650 BFGS: 13 16:08:00 -118.106658 6.232230 BFGS: 14 16:08:00 -118.722133 6.275355 BFGS: 15 16:08:00 -119.368206 6.293536 BFGS: 16 16:08:00 -120.052286 6.285632 BFGS: 17 16:08:00 -120.767342 6.268218 BFGS: 18 16:08:00 -121.514314 6.245149 BFGS: 19 16:08:00 -122.294217 6.219647 BFGS: 20 16:08:00 -123.108215 6.194534 BFGS: 21 16:08:00 -123.957630 6.172355 BFGS: 22 16:08:00 -124.844616 6.147395 BFGS: 23 16:08:00 -125.778011 6.182938 BFGS: 24 16:08:00 -126.755877 6.235154 BFGS: 25 16:08:00 -127.777513 6.287088 BFGS: 26 16:08:00 -128.842778 6.356958 BFGS: 27 16:08:00 -129.957051 6.414304 BFGS: 28 16:08:00 -131.114713 6.474141 BFGS: 29 16:08:00 -132.313047 6.535169 BFGS: 30 16:08:00 -133.548369 6.595719 BFGS: 31 16:08:00 -134.816251 6.653825 BFGS: 32 16:08:00 -136.111757 6.707280 BFGS: 33 16:08:00 -137.429657 6.753674 BFGS: 34 16:08:00 -138.764592 6.790402 BFGS: 35 16:08:00 -140.111199 6.814642 BFGS: 36 16:08:00 -141.464212 6.823295 BFGS: 37 16:08:00 -142.818730 6.812685 BFGS: 38 16:08:00 -144.183780 6.774069 BFGS: 39 16:08:00 -145.585722 6.693021 BFGS: 40 16:08:00 -147.073546 6.541612 BFGS: 41 16:08:01 -148.731174 6.251373 BFGS: 42 16:08:01 -150.658092 5.634465 BFGS: 43 16:08:01 -152.257860 4.375479 BFGS: 44 16:08:01 -153.050995 4.616648 BFGS: 45 16:08:01 -153.893012 4.791049 BFGS: 46 16:08:01 -154.752767 4.949184 BFGS: 47 16:08:01 -155.614183 5.120770 BFGS: 48 16:08:01 -156.476263 5.306381 BFGS: 49 16:08:01 -157.338003 5.777960 BFGS: 50 16:08:01 -158.198981 6.866315 BFGS: 51 16:08:01 -159.058831 8.044666 BFGS: 52 16:08:01 -159.917250 9.318107 BFGS: 53 16:08:01 -160.773988 10.692106 BFGS: 54 16:08:01 -161.628945 12.170604 BFGS: 55 16:08:01 -162.482687 13.764925 BFGS: 56 16:08:01 -163.334943 15.480882 BFGS: 57 16:08:01 -164.184404 17.326567 BFGS: 58 16:08:01 -165.030975 19.310839 BFGS: 59 16:08:01 -165.872888 21.443047 BFGS: 60 16:08:01 -166.708700 23.732815 BFGS: 61 16:08:01 -167.538339 26.201142 BFGS: 62 16:08:01 -168.356403 28.861002 BFGS: 63 16:08:02 -169.157491 31.732893 BFGS: 64 16:08:02 -169.912822 34.752043 BFGS: 65 16:08:02 -170.605411 37.876458 BFGS: 66 16:08:02 -171.220795 41.039840 BFGS: 67 16:08:02 -171.748336 44.146562 BFGS: 68 16:08:02 -172.188888 47.060483 BFGS: 69 16:08:02 -172.560943 49.653308 BFGS: 70 16:08:02 -172.893212 51.843657 BFGS: 71 16:08:02 -173.212326 53.628912 BFGS: 72 16:08:02 -173.535884 55.067259 BFGS: 73 16:08:02 -173.869686 56.236940 BFGS: 74 16:08:02 -174.217010 57.191570 BFGS: 75 16:08:02 -174.577835 57.981114 BFGS: 76 16:08:02 -174.950923 58.644245 BFGS: 77 16:08:02 -175.335117 59.206449 BFGS: 78 16:08:02 -175.729299 59.686723 BFGS: 79 16:08:02 -176.133093 60.103964 BFGS: 80 16:08:02 -176.543947 60.465879 BFGS: 81 16:08:02 -176.961834 60.782264 BFGS: 82 16:08:02 -177.386163 61.059267 BFGS: 83 16:08:02 -177.816322 61.302918 BFGS: 84 16:08:02 -178.252531 61.517895 BFGS: 85 16:08:02 -178.692594 61.712584 BFGS: 86 16:08:02 -179.137173 61.885690 BFGS: 87 16:08:02 -179.585916 62.040160 BFGS: 88 16:08:02 -180.038511 62.178552 BFGS: 89 16:08:02 -180.494682 62.303085 BFGS: 90 16:08:02 -180.954187 62.415701 BFGS: 91 16:08:02 -181.416815 62.518100 BFGS: 92 16:08:02 -181.883147 62.611687 BFGS: 93 16:08:02 -182.350893 62.704881 BFGS: 94 16:08:03 -182.822907 62.791969 BFGS: 95 16:08:03 -183.295425 62.879009 BFGS: 96 16:08:03 -183.770658 62.960008 BFGS: 97 16:08:03 -184.248976 63.031924 BFGS: 98 16:08:03 -184.728285 63.112691 BFGS: 99 16:08:03 -185.210551 63.185557 BFGS: 100 16:08:03 -185.695131 63.257056 BFGS: 101 16:08:03 -186.182229 63.325321 BFGS: 102 16:08:03 -186.671702 63.391993 BFGS: 103 16:08:03 -187.163583 63.457074 BFGS: 104 16:08:03 -187.657846 63.521182 BFGS: 105 16:08:03 -188.154511 63.584573 BFGS: 106 16:08:03 -188.653596 63.647584 BFGS: 107 16:08:03 -189.155134 63.710443 BFGS: 108 16:08:03 -189.659168 63.773362 BFGS: 109 16:08:03 -190.165750 63.836503 BFGS: 110 16:08:03 -190.674941 63.899998 BFGS: 111 16:08:03 -191.186810 63.963948 BFGS: 112 16:08:03 -191.701857 64.030019 BFGS: 113 16:08:03 -192.218527 64.100822 BFGS: 114 16:08:03 -192.738679 64.167269 BFGS: 115 16:08:04 -193.261699 64.236103 BFGS: 116 16:08:04 -193.788000 64.304325 BFGS: 117 16:08:04 -194.319320 64.367810 BFGS: 118 16:08:04 -194.850343 64.447888 BFGS: 119 16:08:04 -195.385432 64.524350 BFGS: 120 16:08:04 -195.924692 64.594144 BFGS: 121 16:08:04 -196.466531 64.674641 BFGS: 122 16:08:04 -197.012566 64.753940 BFGS: 123 16:08:04 -197.564470 64.838193 BFGS: 124 16:08:04 -198.116909 64.926871 BFGS: 125 16:08:04 -198.675394 65.016687 BFGS: 126 16:08:04 -199.235436 65.110934 BFGS: 127 16:08:04 -199.801336 65.198856 BFGS: 128 16:08:04 -200.372693 65.289547 BFGS: 129 16:08:04 -200.947793 65.377792 BFGS: 130 16:08:04 -201.528755 65.466209 BFGS: 131 16:08:04 -202.113973 65.555769 BFGS: 132 16:08:04 -202.703764 65.645650 BFGS: 133 16:08:04 -203.299894 65.730025 BFGS: 134 16:08:04 -203.902185 65.811261 BFGS: 135 16:08:04 -204.510828 65.888572 BFGS: 136 16:08:04 -205.125879 65.962412 BFGS: 137 16:08:04 -205.747785 66.031333 BFGS: 138 16:08:04 -206.373522 66.107179 BFGS: 139 16:08:04 -207.006609 66.177516 BFGS: 140 16:08:05 -207.649123 66.236465 BFGS: 141 16:08:05 -208.295096 66.303762 BFGS: 142 16:08:05 -208.948214 66.366337 BFGS: 143 16:08:05 -209.609058 66.424238 BFGS: 144 16:08:05 -210.277907 66.476031 BFGS: 145 16:08:05 -210.954817 66.522225 BFGS: 146 16:08:05 -211.640308 66.564813 BFGS: 147 16:08:05 -212.330387 66.611640 BFGS: 148 16:08:05 -213.029644 66.649158 BFGS: 149 16:08:05 -213.737889 66.679699 BFGS: 150 16:08:05 -214.455323 66.702397 BFGS: 151 16:08:05 -215.182028 66.717445 BFGS: 152 16:08:05 -215.918368 66.722111 BFGS: 153 16:08:05 -216.663150 66.723962 BFGS: 154 16:08:05 -217.417767 66.716890 BFGS: 155 16:08:05 -218.182297 66.701065 BFGS: 156 16:08:05 -218.956887 66.676126 BFGS: 157 16:08:05 -219.742189 66.639666 BFGS: 158 16:08:05 -220.538368 66.590718 BFGS: 159 16:08:05 -221.344518 66.534591 BFGS: 160 16:08:05 -222.161170 66.467890 BFGS: 161 16:08:05 -222.988369 66.391061 BFGS: 162 16:08:05 -223.819256 66.304083 BFGS: 163 16:08:05 -224.651703 66.206867 BFGS: 164 16:08:05 -225.485462 66.099111 BFGS: 165 16:08:05 -226.320245 65.980613 BFGS: 166 16:08:05 -227.155736 65.851233 BFGS: 167 16:08:05 -227.991590 65.710900 BFGS: 168 16:08:05 -228.827436 65.559607 BFGS: 169 16:08:05 -229.662876 65.397407 BFGS: 170 16:08:05 -230.497490 65.224411 BFGS: 171 16:08:05 -231.330834 65.040787 BFGS: 172 16:08:05 -232.162445 64.846755 BFGS: 173 16:08:05 -232.991842 64.642586 BFGS: 174 16:08:05 -233.818530 64.428599 BFGS: 175 16:08:06 -234.643665 64.205156 BFGS: 176 16:08:06 -235.459613 63.985516 BFGS: 177 16:08:06 -236.271752 63.755326 BFGS: 178 16:08:06 -237.079611 63.519092 BFGS: 179 16:08:06 -237.878520 63.280936 BFGS: 180 16:08:06 -238.672049 63.033116 BFGS: 181 16:08:06 -239.459849 62.776119 BFGS: 182 16:08:06 -240.241222 62.510976 BFGS: 183 16:08:06 -241.016136 62.234192 BFGS: 184 16:08:06 -241.780137 61.960328 BFGS: 185 16:08:06 -242.536457 61.674115 BFGS: 186 16:08:06 -243.269736 61.390654 BFGS: 187 16:08:06 -243.990380 61.097589 BFGS: 188 16:08:06 -244.696646 60.795032 BFGS: 189 16:08:06 -245.385656 60.483430 BFGS: 190 16:08:06 -246.053660 60.162265 BFGS: 191 16:08:06 -246.694717 59.829732 BFGS: 192 16:08:06 -247.298349 59.481536 BFGS: 193 16:08:06 -247.846775 59.109872 BFGS: 194 16:08:06 -248.331192 58.707229 BFGS: 195 16:08:06 -248.911380 58.354337 BFGS: 196 16:08:06 -249.498559 58.012939 BFGS: 197 16:08:06 -250.097203 57.681351 BFGS: 198 16:08:06 -250.711562 57.357728 BFGS: 199 16:08:06 -251.346391 57.044565 BFGS: 200 16:08:06 -252.035324 56.728299 BFGS: 201 16:08:06 -252.754736 56.418215 BFGS: 202 16:08:06 -253.508907 56.111494 BFGS: 203 16:08:06 -254.304859 55.805268 BFGS: 204 16:08:06 -255.183014 55.509322 BFGS: 205 16:08:06 -256.112651 55.212927 BFGS: 206 16:08:07 -257.099259 54.920349 BFGS: 207 16:08:07 -258.148395 54.630109 BFGS: 208 16:08:07 -259.266702 54.342638 BFGS: 209 16:08:07 -260.477961 54.065731 BFGS: 210 16:08:07 -261.771529 53.789962 BFGS: 211 16:08:07 -263.153794 53.519911 BFGS: 212 16:08:07 -264.631960 53.254938 BFGS: 213 16:08:07 -266.213178 52.996755 BFGS: 214 16:08:07 -267.907023 52.745250 BFGS: 215 16:08:07 -269.746871 52.507528 BFGS: 216 16:08:07 -271.674668 52.284123 BFGS: 217 16:08:07 -273.651842 52.081023 BFGS: 218 16:08:07 -275.677814 51.896887 BFGS: 219 16:08:07 -277.751664 51.731277 BFGS: 220 16:08:07 -279.872525 51.583292 BFGS: 221 16:08:07 -282.039435 51.452157 BFGS: 222 16:08:07 -284.251459 51.336944 BFGS: 223 16:08:07 -286.507679 51.236678 BFGS: 224 16:08:07 -288.808399 51.155272 BFGS: 225 16:08:07 -291.159501 51.086513 BFGS: 226 16:08:07 -293.566564 51.023958 BFGS: 227 16:08:07 -296.017760 50.991409 BFGS: 228 16:08:07 -298.517683 50.961172 BFGS: 229 16:08:07 -301.058850 50.940806 BFGS: 230 16:08:07 -303.646463 50.920610 BFGS: 231 16:08:07 -306.279530 50.902821 BFGS: 232 16:08:07 -308.965110 50.887246 BFGS: 233 16:08:08 -311.703804 50.866820 BFGS: 234 16:08:08 -314.501860 50.840027 BFGS: 235 16:08:08 -317.365858 50.800714 BFGS: 236 16:08:08 -320.305313 50.742901 BFGS: 237 16:08:08 -323.330402 50.665319 BFGS: 238 16:08:08 -326.460074 50.557441 BFGS: 239 16:08:08 -329.702928 50.420765 BFGS: 240 16:08:08 -333.083206 50.247153 BFGS: 241 16:08:08 -336.650429 50.030962 BFGS: 242 16:08:08 -340.386222 49.781837 BFGS: 243 16:08:08 -344.317344 49.491497 BFGS: 244 16:08:08 -348.445276 49.172322 BFGS: 245 16:08:08 -352.796908 48.819469 BFGS: 246 16:08:08 -357.382957 48.436263 BFGS: 247 16:08:08 -362.188451 48.046337 BFGS: 248 16:08:08 -367.228331 47.645600 BFGS: 249 16:08:08 -372.484512 47.247061 BFGS: 250 16:08:08 -377.958302 46.853886 BFGS: 251 16:08:08 -383.626506 46.476113 BFGS: 252 16:08:08 -389.487028 46.115997 BFGS: 253 16:08:08 -395.522173 45.775118 BFGS: 254 16:08:08 -401.719012 45.457206 BFGS: 255 16:08:08 -408.067180 45.161347 BFGS: 256 16:08:08 -414.540231 44.890159 BFGS: 257 16:08:08 -421.175063 44.622746 BFGS: 258 16:08:08 -427.912805 44.375937 BFGS: 259 16:08:08 -434.821228 44.121664 BFGS: 260 16:08:09 -441.750057 43.864390 BFGS: 261 16:08:09 -448.900506 43.573843 BFGS: 262 16:08:09 -455.753041 43.279517 BFGS: 263 16:08:09 -462.200817 42.955040 BFGS: 264 16:08:09 -470.354282 42.558564 BFGS: 265 16:08:09 -477.020819 42.037033 BFGS: 266 16:08:09 -483.265907 41.402398 BFGS: 267 16:08:09 -488.978595 40.682801 BFGS: 268 16:08:09 -494.041680 39.871043 BFGS: 269 16:08:09 -498.326512 38.995582 BFGS: 270 16:08:09 -501.777865 38.071140 BFGS: 271 16:08:09 -504.337622 37.142613 BFGS: 272 16:08:09 -505.701347 36.460663 BFGS: 273 16:08:09 -506.415192 36.029900 BFGS: 274 16:08:09 -506.836908 35.796726 BFGS: 275 16:08:09 -507.147813 35.691954 BFGS: 276 16:08:09 -507.423635 35.661823 BFGS: 277 16:08:09 -507.692621 35.671926 BFGS: 278 16:08:09 -507.965104 35.703250 BFGS: 279 16:08:09 -508.245138 35.743133 BFGS: 280 16:08:09 -508.534402 35.784194 BFGS: 281 16:08:09 -508.833825 35.819670 BFGS: 282 16:08:09 -509.143990 35.845948 BFGS: 283 16:08:09 -509.465602 35.858011 BFGS: 284 16:08:10 -509.799343 35.854377 BFGS: 285 16:08:10 -510.146255 35.830252 BFGS: 286 16:08:10 -510.507334 35.786223 BFGS: 287 16:08:10 -510.884108 35.716350 BFGS: 288 16:08:10 -511.277864 35.624182 BFGS: 289 16:08:10 -511.690706 35.500463 BFGS: 290 16:08:10 -512.124538 35.356198 BFGS: 291 16:08:10 -512.580219 35.175713 BFGS: 292 16:08:10 -513.060517 34.975868 BFGS: 293 16:08:10 -513.569754 34.718568 BFGS: 294 16:08:10 -514.107727 34.457878 BFGS: 295 16:08:10 -514.681340 34.112455 BFGS: 296 16:08:10 -515.287370 33.793565 BFGS: 297 16:08:10 -515.937144 33.346745 BFGS: 298 16:08:10 -516.623385 32.960073 BFGS: 299 16:08:10 -517.363040 32.415649 BFGS: 300 16:08:10 -518.148947 31.926001 BFGS: 301 16:08:10 -519.000259 31.287954 BFGS: 302 16:08:10 -519.913982 30.664192 BFGS: 303 16:08:10 -520.908272 29.909126 BFGS: 304 16:08:10 -521.985658 29.125602 BFGS: 305 16:08:10 -523.165720 28.216048 BFGS: 306 16:08:10 -524.458279 27.225367 BFGS: 307 16:08:11 -525.886068 26.083225 BFGS: 308 16:08:11 -527.470164 24.812612 BFGS: 309 16:08:11 -529.247546 23.323029 BFGS: 310 16:08:11 -531.267667 21.588424 BFGS: 311 16:08:11 -533.619194 19.426963 BFGS: 312 16:08:11 -536.429920 16.629177 BFGS: 313 16:08:11 -540.049871 12.266438 BFGS: 314 16:08:11 -544.007316 6.805901 BFGS: 315 16:08:11 -544.547890 5.874549 BFGS: 316 16:08:11 -544.909204 5.088593 BFGS: 317 16:08:11 -545.212072 4.380125 BFGS: 318 16:08:11 -545.479861 3.737076 BFGS: 319 16:08:11 -545.718595 3.140662 BFGS: 320 16:08:11 -545.930536 2.628516 BFGS: 321 16:08:11 -546.115046 2.431765 BFGS: 322 16:08:11 -546.270895 2.142131 BFGS: 323 16:08:11 -546.395989 1.767824 BFGS: 324 16:08:11 -546.488316 1.302846 BFGS: 325 16:08:11 -546.545731 0.770605 BFGS: 326 16:08:11 -546.564529 0.161797 BFGS: 327 16:08:11 -546.564811 0.121678 BFGS: 328 16:08:12 -546.565125 0.013896 BFGS: 329 16:08:12 -546.565129 0.014936 BFGS: 330 16:08:12 -546.565132 0.004285 BFGS: 331 16:08:12 -546.565132 0.000164 BFGS: 332 16:08:12 -546.565132 0.000009 BFGS: 333 16:08:12 -546.565132 0.000002 BFGS: 334 16:08:12 -546.565132 0.000000 BFGS: 335 16:08:12 -546.565132 0.000000 BFGS: 336 16:08:12 -546.565132 0.000000 Minimization converged after 336 steps. Maximum force component: 9.731937361173403e-09 eV/Angstrom Maximum stress component: 4.5934738677997005e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.64876073e-32 2.50814115e-01 3.26523845e-01] [5.00000000e-01 2.49185885e-01 8.26523845e-01] [7.49185885e-01 5.00000000e-01 5.76523845e-01] [7.50814115e-01 7.46507184e-18 7.65238447e-02] [5.00000000e-01 2.50814115e-01 4.23476155e-01] [0.00000000e+00 2.49185885e-01 9.23476155e-01] [7.50814115e-01 5.00000000e-01 1.73476155e-01] [7.49185885e-01 7.61402566e-17 6.73476155e-01] [2.50814115e-01 4.82718138e-17 6.73476155e-01] [2.49185885e-01 5.00000000e-01 1.73476155e-01] [2.49185885e-01 7.46507184e-18 7.65238447e-02] [2.50814115e-01 5.00000000e-01 5.76523845e-01] [5.00000000e-01 7.50814115e-01 8.26523845e-01] [0.00000000e+00 7.49185885e-01 3.26523845e-01] [2.14203074e-32 7.50814115e-01 9.23476155e-01] [5.00000000e-01 7.49185885e-01 4.23476155e-01] [4.95545754e-32 0.00000000e+00 2.01349162e-01] [5.00000000e-01 5.00000000e-01 7.01349162e-01] [0.00000000e+00 5.00000000e-01 4.51349162e-01] [5.00000000e-01 8.02043863e-17 9.51349162e-01] [5.00000000e-01 3.12693849e-17 5.48650838e-01] [0.00000000e+00 5.00000000e-01 4.86508380e-02] [5.00000000e-01 5.00000000e-01 2.98650838e-01] [0.00000000e+00 5.91378278e-17 7.98650838e-01]] cellpar = Cell([[3.7630075198390243, -3.516797465976448e-35, -1.1487941544214129e-35], [1.1364844973260742e-34, 3.763007519839003, 8.746246937024501e-17], [-2.0220074750125322e-35, -3.89450313266516e-16, 10.46149021628562]]) forces = [[ 2.99419984e-43 9.73193736e-09 -2.84608109e-09] [ 1.85530595e-31 -9.73193736e-09 -2.84608109e-09] [-9.73193736e-09 1.05949968e-25 -2.84608109e-09] [ 9.73193736e-09 1.05951684e-25 -2.84608109e-09] [ 4.17443839e-31 9.73193736e-09 2.84608109e-09] [-7.42122380e-31 -9.73193736e-09 2.84608109e-09] [ 9.73193736e-09 -1.05952102e-25 2.84608109e-09] [-9.73193736e-09 -1.05950525e-25 2.84608109e-09] [ 9.73193736e-09 -1.05951916e-25 2.84608109e-09] [-9.73193736e-09 -1.05951545e-25 2.84608109e-09] [-9.73193736e-09 1.05951731e-25 -2.84608109e-09] [ 9.73193736e-09 1.05951383e-25 -2.84608109e-09] [-2.31913244e-31 9.73193736e-09 -2.84608109e-09] [ 7.42122380e-31 -9.73193736e-09 -2.84608109e-09] [-1.85530595e-31 9.73193736e-09 2.84608109e-09] [-8.52281170e-31 -9.73193736e-09 2.84608109e-09] [ 5.93697904e-30 -3.26751836e-25 8.77743098e-09] [ 5.93697904e-30 -3.26757773e-25 8.77743098e-09] [-2.96848952e-30 -3.26754804e-25 8.77743098e-09] [ 2.96848952e-30 -3.26758144e-25 8.77743098e-09] [ 4.45273428e-30 3.26745899e-25 -8.77743098e-09] [ 5.93697904e-30 3.26765194e-25 -8.77743098e-09] [-2.96848952e-30 3.26760741e-25 -8.77743098e-09] [-1.48424476e-29 3.26754804e-25 -8.77743098e-09]] stress = [ 4.59347387e-10 4.59347387e-10 2.09029392e-10 -9.20676262e-26 1.00194019e-32 -2.84788000e-48] energy per atom = -22.773547186619385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0