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 16:09:50 -107.823765 5.0312 BFGS: 1 16:09:50 -109.760380 4.9701 BFGS: 2 16:09:50 -110.968424 3.2567 BFGS: 3 16:09:50 -111.872756 3.5807 BFGS: 4 16:09:50 -112.753354 3.9377 BFGS: 5 16:09:50 -113.536551 4.3146 BFGS: 6 16:09:50 -114.171243 4.6491 BFGS: 7 16:09:50 -114.725974 4.9961 BFGS: 8 16:09:50 -115.269474 5.3567 BFGS: 9 16:09:50 -115.820668 5.6269 BFGS: 10 16:09:50 -116.377297 5.8545 BFGS: 11 16:09:50 -116.941682 6.0315 BFGS: 12 16:09:50 -117.515092 6.1546 BFGS: 13 16:09:50 -118.106658 6.2322 BFGS: 14 16:09:50 -118.722133 6.2754 BFGS: 15 16:09:51 -119.368206 6.2935 BFGS: 16 16:09:51 -120.052286 6.2856 BFGS: 17 16:09:51 -120.767342 6.2682 BFGS: 18 16:09:51 -121.514314 6.2451 BFGS: 19 16:09:51 -122.294217 6.2196 BFGS: 20 16:09:51 -123.108215 6.1945 BFGS: 21 16:09:51 -123.957630 6.1724 BFGS: 22 16:09:51 -124.844616 6.1474 BFGS: 23 16:09:51 -125.778011 6.1829 BFGS: 24 16:09:51 -126.755877 6.2352 BFGS: 25 16:09:51 -127.777513 6.2871 BFGS: 26 16:09:51 -128.842778 6.3570 BFGS: 27 16:09:51 -129.957051 6.4143 BFGS: 28 16:09:52 -131.114713 6.4741 BFGS: 29 16:09:52 -132.313047 6.5352 BFGS: 30 16:09:52 -133.548369 6.5957 BFGS: 31 16:09:52 -134.816251 6.6538 BFGS: 32 16:09:52 -136.111757 6.7073 BFGS: 33 16:09:52 -137.429657 6.7537 BFGS: 34 16:09:52 -138.764592 6.7904 BFGS: 35 16:09:52 -140.111199 6.8146 BFGS: 36 16:09:52 -141.464212 6.8233 BFGS: 37 16:09:52 -142.818730 6.8127 BFGS: 38 16:09:52 -144.183780 6.7741 BFGS: 39 16:09:52 -145.585722 6.6930 BFGS: 40 16:09:53 -147.073546 6.5416 BFGS: 41 16:09:53 -148.731174 6.2514 BFGS: 42 16:09:53 -150.658092 5.6345 BFGS: 43 16:09:53 -152.257860 4.3755 BFGS: 44 16:09:53 -153.050995 4.6166 BFGS: 45 16:09:53 -153.893012 4.7910 BFGS: 46 16:09:53 -154.752767 4.9492 BFGS: 47 16:09:53 -155.614183 5.1208 BFGS: 48 16:09:53 -156.476263 5.3064 BFGS: 49 16:09:53 -157.338003 5.7780 BFGS: 50 16:09:53 -158.198981 6.8663 BFGS: 51 16:09:53 -159.058831 8.0447 BFGS: 52 16:09:54 -159.917250 9.3181 BFGS: 53 16:09:54 -160.773988 10.6921 BFGS: 54 16:09:54 -161.628945 12.1706 BFGS: 55 16:09:54 -162.482687 13.7649 BFGS: 56 16:09:54 -163.334943 15.4809 BFGS: 57 16:09:54 -164.184404 17.3266 BFGS: 58 16:09:54 -165.030975 19.3108 BFGS: 59 16:09:54 -165.872888 21.4430 BFGS: 60 16:09:54 -166.708700 23.7328 BFGS: 61 16:09:54 -167.538339 26.2011 BFGS: 62 16:09:54 -168.356403 28.8610 BFGS: 63 16:09:54 -169.157491 31.7329 BFGS: 64 16:09:54 -169.912822 34.7520 BFGS: 65 16:09:54 -170.605411 37.8765 BFGS: 66 16:09:54 -171.220795 41.0398 BFGS: 67 16:09:54 -171.748336 44.1466 BFGS: 68 16:09:55 -172.188888 47.0605 BFGS: 69 16:09:55 -172.560943 49.6533 BFGS: 70 16:09:55 -172.893212 51.8437 BFGS: 71 16:09:55 -173.212326 53.6289 BFGS: 72 16:09:55 -173.535884 55.0673 BFGS: 73 16:09:55 -173.869686 56.2369 BFGS: 74 16:09:55 -174.217010 57.1916 BFGS: 75 16:09:55 -174.577835 57.9811 BFGS: 76 16:09:55 -174.950923 58.6442 BFGS: 77 16:09:55 -175.335117 59.2064 BFGS: 78 16:09:55 -175.729299 59.6867 BFGS: 79 16:09:55 -176.133093 60.1040 BFGS: 80 16:09:55 -176.543947 60.4659 BFGS: 81 16:09:55 -176.961834 60.7823 BFGS: 82 16:09:55 -177.386163 61.0593 BFGS: 83 16:09:55 -177.816322 61.3029 BFGS: 84 16:09:55 -178.252531 61.5179 BFGS: 85 16:09:55 -178.692594 61.7126 BFGS: 86 16:09:55 -179.137173 61.8857 BFGS: 87 16:09:55 -179.585916 62.0402 BFGS: 88 16:09:55 -180.038511 62.1786 BFGS: 89 16:09:55 -180.494682 62.3031 BFGS: 90 16:09:56 -180.954187 62.4157 BFGS: 91 16:09:56 -181.416815 62.5181 BFGS: 92 16:09:56 -181.883147 62.6117 BFGS: 93 16:09:56 -182.350893 62.7049 BFGS: 94 16:09:56 -182.822907 62.7920 BFGS: 95 16:09:56 -183.295425 62.8790 BFGS: 96 16:09:56 -183.770657 62.9600 BFGS: 97 16:09:56 -184.248976 63.0319 BFGS: 98 16:09:56 -184.728285 63.1127 BFGS: 99 16:09:56 -185.210551 63.1856 BFGS: 100 16:09:56 -185.695131 63.2571 BFGS: 101 16:09:56 -186.182229 63.3253 BFGS: 102 16:09:56 -186.671702 63.3920 BFGS: 103 16:09:57 -187.163583 63.4571 BFGS: 104 16:09:57 -187.657846 63.5212 BFGS: 105 16:09:57 -188.154511 63.5846 BFGS: 106 16:09:57 -188.653596 63.6476 BFGS: 107 16:09:57 -189.155134 63.7104 BFGS: 108 16:09:57 -189.659168 63.7734 BFGS: 109 16:09:57 -190.165750 63.8365 BFGS: 110 16:09:57 -190.674941 63.9000 BFGS: 111 16:09:57 -191.186810 63.9639 BFGS: 112 16:09:57 -191.701857 64.0300 BFGS: 113 16:09:57 -192.218526 64.1008 BFGS: 114 16:09:57 -192.738679 64.1673 BFGS: 115 16:09:57 -193.261699 64.2361 BFGS: 116 16:09:57 -193.788000 64.3043 BFGS: 117 16:09:58 -194.319320 64.3678 BFGS: 118 16:09:58 -194.850343 64.4479 BFGS: 119 16:09:58 -195.385432 64.5243 BFGS: 120 16:09:58 -195.924692 64.5941 BFGS: 121 16:09:58 -196.466531 64.6746 BFGS: 122 16:09:58 -197.012566 64.7539 BFGS: 123 16:09:58 -197.564470 64.8382 BFGS: 124 16:09:58 -198.116909 64.9269 BFGS: 125 16:09:58 -198.675394 65.0167 BFGS: 126 16:09:58 -199.235436 65.1109 BFGS: 127 16:09:58 -199.801336 65.1989 BFGS: 128 16:09:58 -200.372693 65.2895 BFGS: 129 16:09:59 -200.947793 65.3778 BFGS: 130 16:09:59 -201.528755 65.4662 BFGS: 131 16:09:59 -202.113973 65.5558 BFGS: 132 16:09:59 -202.703764 65.6456 BFGS: 133 16:09:59 -203.299894 65.7300 BFGS: 134 16:09:59 -203.902185 65.8113 BFGS: 135 16:09:59 -204.510828 65.8886 BFGS: 136 16:09:59 -205.125879 65.9624 BFGS: 137 16:09:59 -205.747785 66.0313 BFGS: 138 16:09:59 -206.373522 66.1072 BFGS: 139 16:09:59 -207.006609 66.1775 BFGS: 140 16:09:59 -207.649123 66.2365 BFGS: 141 16:09:59 -208.295096 66.3038 BFGS: 142 16:10:00 -208.948214 66.3663 BFGS: 143 16:10:00 -209.609058 66.4242 BFGS: 144 16:10:00 -210.277907 66.4760 BFGS: 145 16:10:00 -210.954817 66.5222 BFGS: 146 16:10:00 -211.640308 66.5648 BFGS: 147 16:10:00 -212.330387 66.6116 BFGS: 148 16:10:00 -213.029644 66.6492 BFGS: 149 16:10:00 -213.737889 66.6797 BFGS: 150 16:10:00 -214.455323 66.7024 BFGS: 151 16:10:00 -215.182028 66.7174 BFGS: 152 16:10:01 -215.918368 66.7221 BFGS: 153 16:10:01 -216.663150 66.7240 BFGS: 154 16:10:01 -217.417767 66.7169 BFGS: 155 16:10:01 -218.182297 66.7011 BFGS: 156 16:10:01 -218.956887 66.6761 BFGS: 157 16:10:01 -219.742189 66.6397 BFGS: 158 16:10:01 -220.538368 66.5907 BFGS: 159 16:10:01 -221.344518 66.5346 BFGS: 160 16:10:01 -222.161170 66.4679 BFGS: 161 16:10:01 -222.988369 66.3911 BFGS: 162 16:10:02 -223.819256 66.3041 BFGS: 163 16:10:02 -224.651703 66.2069 BFGS: 164 16:10:02 -225.485462 66.0991 BFGS: 165 16:10:02 -226.320245 65.9806 BFGS: 166 16:10:02 -227.155735 65.8512 BFGS: 167 16:10:02 -227.991590 65.7109 BFGS: 168 16:10:02 -228.827435 65.5596 BFGS: 169 16:10:02 -229.662876 65.3974 BFGS: 170 16:10:03 -230.497490 65.2244 BFGS: 171 16:10:03 -231.330834 65.0408 BFGS: 172 16:10:03 -232.162445 64.8468 BFGS: 173 16:10:03 -232.991842 64.6426 BFGS: 174 16:10:03 -233.818530 64.4286 BFGS: 175 16:10:03 -234.643665 64.2052 BFGS: 176 16:10:03 -235.459613 63.9855 BFGS: 177 16:10:04 -236.271752 63.7553 BFGS: 178 16:10:04 -237.079611 63.5191 BFGS: 179 16:10:04 -237.878520 63.2809 BFGS: 180 16:10:04 -238.672049 63.0331 BFGS: 181 16:10:04 -239.459849 62.7761 BFGS: 182 16:10:05 -240.241222 62.5110 BFGS: 183 16:10:05 -241.016135 62.2342 BFGS: 184 16:10:05 -241.780137 61.9603 BFGS: 185 16:10:05 -242.536457 61.6741 BFGS: 186 16:10:05 -243.269736 61.3907 BFGS: 187 16:10:05 -243.990380 61.0976 BFGS: 188 16:10:05 -244.696646 60.7950 BFGS: 189 16:10:05 -245.385656 60.4834 BFGS: 190 16:10:05 -246.053659 60.1623 BFGS: 191 16:10:06 -246.694717 59.8297 BFGS: 192 16:10:06 -247.298348 59.4815 BFGS: 193 16:10:06 -247.846774 59.1099 BFGS: 194 16:10:06 -248.331192 58.7072 BFGS: 195 16:10:06 -248.911379 58.3543 BFGS: 196 16:10:06 -249.498558 58.0129 BFGS: 197 16:10:06 -250.097202 57.6814 BFGS: 198 16:10:06 -250.711560 57.3577 BFGS: 199 16:10:06 -251.346386 57.0446 BFGS: 200 16:10:06 -252.035316 56.7283 BFGS: 201 16:10:06 -252.754723 56.4182 BFGS: 202 16:10:07 -253.508887 56.1115 BFGS: 203 16:10:07 -254.304830 55.8053 BFGS: 204 16:10:07 -255.182974 55.5093 BFGS: 205 16:10:07 -256.112595 55.2129 BFGS: 206 16:10:07 -257.099186 54.9203 BFGS: 207 16:10:07 -258.148299 54.6301 BFGS: 208 16:10:07 -259.266581 54.3426 BFGS: 209 16:10:08 -260.477808 54.0657 BFGS: 210 16:10:08 -261.771339 53.7900 BFGS: 211 16:10:08 -263.153560 53.5199 BFGS: 212 16:10:08 -264.631675 53.2549 BFGS: 213 16:10:08 -266.212835 52.9967 BFGS: 214 16:10:08 -267.906611 52.7452 BFGS: 215 16:10:08 -269.746379 52.5075 BFGS: 216 16:10:08 -271.674153 52.2841 BFGS: 217 16:10:08 -273.651303 52.0810 BFGS: 218 16:10:08 -275.677249 51.8968 BFGS: 219 16:10:08 -277.751073 51.7312 BFGS: 220 16:10:08 -279.871905 51.5832 BFGS: 221 16:10:08 -282.038785 51.4521 BFGS: 222 16:10:08 -284.250778 51.3369 BFGS: 223 16:10:09 -286.506967 51.2366 BFGS: 224 16:10:09 -288.807651 51.1552 BFGS: 225 16:10:09 -291.158718 51.0864 BFGS: 226 16:10:09 -293.565743 51.0239 BFGS: 227 16:10:09 -296.016900 50.9913 BFGS: 228 16:10:09 -298.516783 50.9611 BFGS: 229 16:10:09 -301.057908 50.9407 BFGS: 230 16:10:09 -303.645476 50.9205 BFGS: 231 16:10:09 -306.278497 50.9027 BFGS: 232 16:10:09 -308.964027 50.8871 BFGS: 233 16:10:09 -311.702668 50.8667 BFGS: 234 16:10:09 -314.500669 50.8399 BFGS: 235 16:10:09 -317.364607 50.8006 BFGS: 236 16:10:09 -320.304000 50.7428 BFGS: 237 16:10:09 -323.329023 50.6652 BFGS: 238 16:10:09 -326.458628 50.5573 BFGS: 239 16:10:09 -329.701414 50.4207 BFGS: 240 16:10:09 -333.081617 50.2471 BFGS: 241 16:10:10 -336.648772 50.0309 BFGS: 242 16:10:10 -340.384499 49.7817 BFGS: 243 16:10:10 -344.315556 49.4914 BFGS: 244 16:10:10 -348.443425 49.1722 BFGS: 245 16:10:10 -352.794998 48.8193 BFGS: 246 16:10:10 -357.380991 48.4361 BFGS: 247 16:10:10 -362.186433 48.0462 BFGS: 248 16:10:10 -367.226265 47.6454 BFGS: 249 16:10:10 -372.482401 47.2469 BFGS: 250 16:10:10 -377.956149 46.8537 BFGS: 251 16:10:10 -383.624312 46.4759 BFGS: 252 16:10:10 -389.484794 46.1158 BFGS: 253 16:10:10 -395.519900 45.7749 BFGS: 254 16:10:10 -401.716697 45.4570 BFGS: 255 16:10:11 -408.064825 45.1611 BFGS: 256 16:10:11 -414.537834 44.8899 BFGS: 257 16:10:11 -421.172622 44.6225 BFGS: 258 16:10:11 -427.910325 44.3757 BFGS: 259 16:10:11 -434.818712 44.1214 BFGS: 260 16:10:11 -441.747524 43.8641 BFGS: 261 16:10:11 -448.897951 43.5736 BFGS: 262 16:10:11 -455.750577 43.2793 BFGS: 263 16:10:11 -462.197106 42.9549 BFGS: 264 16:10:11 -470.349221 42.5562 BFGS: 265 16:10:11 -477.018826 42.0340 BFGS: 266 16:10:11 -483.266197 41.3989 BFGS: 267 16:10:11 -488.980699 40.6788 BFGS: 268 16:10:12 -494.044985 39.8665 BFGS: 269 16:10:12 -498.330208 38.9906 BFGS: 270 16:10:12 -501.781098 38.0660 BFGS: 271 16:10:12 -504.339719 37.1378 BFGS: 272 16:10:12 -505.702405 36.4567 BFGS: 273 16:10:12 -506.415614 36.0272 BFGS: 274 16:10:12 -506.837041 35.7953 BFGS: 275 16:10:12 -507.147847 35.6916 BFGS: 276 16:10:12 -507.423640 35.6623 BFGS: 277 16:10:12 -507.692618 35.6731 BFGS: 278 16:10:12 -507.965093 35.7050 BFGS: 279 16:10:12 -508.245116 35.7453 BFGS: 280 16:10:12 -508.534363 35.7867 BFGS: 281 16:10:12 -508.833763 35.8224 BFGS: 282 16:10:13 -509.143902 35.8488 BFGS: 283 16:10:13 -509.465484 35.8610 BFGS: 284 16:10:13 -509.799195 35.8574 BFGS: 285 16:10:13 -510.146075 35.8333 BFGS: 286 16:10:13 -510.507125 35.7892 BFGS: 287 16:10:13 -510.883871 35.7193 BFGS: 288 16:10:13 -511.277606 35.6270 BFGS: 289 16:10:13 -511.690428 35.5033 BFGS: 290 16:10:13 -512.124254 35.3589 BFGS: 291 16:10:13 -512.579926 35.1784 BFGS: 292 16:10:13 -513.060242 34.9782 BFGS: 293 16:10:13 -513.569488 34.7211 BFGS: 294 16:10:13 -514.107532 34.4598 BFGS: 295 16:10:14 -514.681204 34.1148 BFGS: 296 16:10:14 -515.287419 33.7950 BFGS: 297 16:10:14 -515.937389 33.3484 BFGS: 298 16:10:14 -516.623893 32.9614 BFGS: 299 16:10:14 -517.363838 32.4161 BFGS: 300 16:10:14 -518.149868 31.9271 BFGS: 301 16:10:14 -519.001366 31.2878 BFGS: 302 16:10:14 -519.915083 30.6647 BFGS: 303 16:10:14 -520.909456 29.9086 BFGS: 304 16:10:14 -521.986799 29.1256 BFGS: 305 16:10:14 -523.166901 28.2153 BFGS: 306 16:10:14 -524.459415 27.2248 BFGS: 307 16:10:15 -525.887237 26.0820 BFGS: 308 16:10:15 -527.471302 24.8115 BFGS: 309 16:10:15 -529.248729 23.3213 BFGS: 310 16:10:15 -531.268833 21.5867 BFGS: 311 16:10:15 -533.620441 19.4245 BFGS: 312 16:10:15 -536.431181 16.6267 BFGS: 313 16:10:15 -540.051389 12.2624 BFGS: 314 16:10:15 -544.007509 6.8061 BFGS: 315 16:10:15 -544.548035 5.8748 BFGS: 316 16:10:15 -544.909350 5.0889 BFGS: 317 16:10:15 -545.212194 4.3804 BFGS: 318 16:10:15 -545.479966 3.7373 BFGS: 319 16:10:15 -545.718675 3.1408 BFGS: 320 16:10:16 -545.930595 2.6281 BFGS: 321 16:10:16 -546.115083 2.4315 BFGS: 322 16:10:16 -546.270914 2.1420 BFGS: 323 16:10:16 -546.395995 1.7678 BFGS: 324 16:10:16 -546.488314 1.3030 BFGS: 325 16:10:16 -546.545727 0.7708 BFGS: 326 16:10:16 -546.564528 0.1620 BFGS: 327 16:10:16 -546.564810 0.1218 BFGS: 328 16:10:16 -546.565125 0.0138 BFGS: 329 16:10:16 -546.565129 0.0148 BFGS: 330 16:10:16 -546.565132 0.0040 BFGS: 331 16:10:16 -546.565132 0.0001 BFGS: 332 16:10:17 -546.565132 0.0000 BFGS: 333 16:10:17 -546.565132 0.0000 BFGS: 334 16:10:17 -546.565132 0.0000 BFGS: 335 16:10:17 -546.565132 0.0000 BFGS: 336 16:10:17 -546.565132 0.0000 Minimization converged after 336 steps. Maximum force component: 8.507625352929903e-09 eV/Angstrom Maximum stress component: 4.324956224153305e-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 = [[3.09907791e-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 2.30412614e-16 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 2.99087799e-16 6.73476155e-01] [2.50814115e-01 2.71219356e-16 6.73476155e-01] [2.49185885e-01 5.00000000e-01 1.73476155e-01] [2.49185885e-01 2.30412614e-16 7.65238447e-02] [2.50814115e-01 5.00000000e-01 5.76523845e-01] [5.00000000e-01 7.50814115e-01 8.26523845e-01] [4.57424088e-32 7.49185885e-01 3.26523845e-01] [0.00000000e+00 7.50814115e-01 9.23476155e-01] [5.00000000e-01 7.49185885e-01 4.23476155e-01] [0.00000000e+00 2.19546600e-16 2.01349162e-01] [5.00000000e-01 5.00000000e-01 7.01349162e-01] [6.74963820e-32 5.00000000e-01 4.51349162e-01] [5.00000000e-01 3.03151929e-16 9.51349162e-01] [5.00000000e-01 2.54216927e-16 5.48650838e-01] [9.46470748e-33 5.00000000e-01 4.86508380e-02] [5.00000000e-01 5.00000000e-01 2.98650838e-01] [1.86769113e-32 2.82085370e-16 7.98650838e-01]] cellpar = Cell([[3.763007519837605, -5.3605355528363675e-37, -2.3016100320892607e-36], [1.0888395669368456e-35, 3.7630075198376445, -4.032087278234419e-16], [-1.2157393956482878e-50, -8.852022385466592e-16, 10.461490216285679]]) forces = [[ 4.17443839e-31 8.50762535e-09 -2.81796807e-09] [ 2.72498061e-31 -8.50762535e-09 -2.81796807e-09] [-8.50762535e-09 2.38443335e-25 -2.81796807e-09] [ 8.50762535e-09 2.38444077e-25 -2.81796807e-09] [-3.94252514e-31 8.50762535e-09 2.81796807e-09] [ 3.71061190e-31 -8.50762535e-09 2.81796807e-09] [ 8.50762535e-09 -2.38443665e-25 2.81796807e-09] [-8.50762535e-09 -2.38444170e-25 2.81796807e-09] [ 8.50762535e-09 -2.38443254e-25 2.81796807e-09] [-8.50762535e-09 -2.38442361e-25 2.81796807e-09] [-8.50762535e-09 2.38443613e-25 -2.81796807e-09] [ 8.50762535e-09 2.38442732e-25 -2.81796807e-09] [ 2.49306737e-31 8.50762535e-09 -2.81796807e-09] [ 2.78295892e-31 -8.50762535e-09 -2.81796807e-09] [ 2.46171156e-44 8.50762535e-09 2.81796807e-09] [ 6.95739731e-31 -8.50762535e-09 2.81796807e-09] [ 9.27652975e-31 -7.02629222e-25 8.30385983e-09] [ 7.42122380e-31 -7.02642580e-25 8.30385983e-09] [ 1.48424476e-30 -7.02633304e-25 8.30385983e-09] [ 4.45273428e-30 -7.02633675e-25 8.30385983e-09] [-1.48424476e-30 7.02626253e-25 -8.30385983e-09] [-1.48424476e-30 7.02635159e-25 -8.30385983e-09] [ 2.59742833e-30 7.02634417e-25 -8.30385983e-09] [ 4.45273428e-30 7.02633675e-25 -8.30385983e-09]] stress = [4.32495622e-10 4.32495622e-10 2.07033118e-10 7.21723858e-26 1.00194019e-32 1.42394000e-48] energy per atom = -22.773547186619172 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0