element(s): ['Cl', 'O'] AFLOW prototype label: AB3_mC32_9_2a_6a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7931', '1.5736997', '1.8069773', '107.3511', '0.37658709', '0.81207099', '0.12324603', '0.10327972', '0.68180079', '0.35828784', '0.73061556', '0.43277426', '0.055663298', '0.29714049', '0.66622356', '0.078876112', '0.19429186', '0.67665148', '0.50647204', '0.68309904', '0.053466604', '0.30242802', '0.20803064', '0.81492021', '0.3155241', '0.8422556', '0.69263958', '0.31790256'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.37658709 0.81207099 0.12324603] [0.60327972 0.18180079 0.35828784] [0.23061556 0.93277426 0.0556633 ] [0.79714049 0.16622356 0.07887611] [0.69429186 0.17665148 0.50647204] [0.68309904 0.0534666 0.30242802] [0.70803064 0.31492021 0.3155241 ] [0.8422556 0.69263958 0.31790256]] spacegroup = 9 cell = [[5.7931, 0, 0], [0, 9.1166, 0], [-3.1218326128195, 0, 9.9916557755727]] ========================================= Step Time Energy fmax BFGS: 0 10:50:53 72.107787 163.1236 BFGS: 1 10:50:53 -46.609009 74.0876 BFGS: 2 10:50:54 -68.227205 77.4120 BFGS: 3 10:50:54 -76.252194 106.0854 BFGS: 4 10:50:54 -102.129499 79.1965 BFGS: 5 10:50:54 -112.583580 77.9778 BFGS: 6 10:50:54 -124.539086 59.6665 BFGS: 7 10:50:54 -133.719277 46.2841 BFGS: 8 10:50:54 -141.550719 32.4924 BFGS: 9 10:50:54 -147.911531 21.1916 BFGS: 10 10:50:54 -152.795930 14.0442 BFGS: 11 10:50:54 -157.791620 9.6162 BFGS: 12 10:50:54 -161.317112 8.0178 BFGS: 13 10:50:54 -164.375204 7.0861 BFGS: 14 10:50:54 -167.257692 7.3344 BFGS: 15 10:50:54 -170.063584 8.1164 BFGS: 16 10:50:54 -172.825546 8.8317 BFGS: 17 10:50:54 -175.563486 9.5105 BFGS: 18 10:50:54 -178.142773 10.1483 BFGS: 19 10:50:54 -180.506304 10.7352 BFGS: 20 10:50:54 -182.800934 11.3129 BFGS: 21 10:50:54 -185.003053 11.9003 BFGS: 22 10:50:54 -187.043446 12.5056 BFGS: 23 10:50:54 -188.993337 13.1331 BFGS: 24 10:50:54 -190.960026 13.7825 BFGS: 25 10:50:54 -192.856504 14.4184 BFGS: 26 10:50:54 -196.234034 15.2607 BFGS: 27 10:50:54 -200.275519 16.1121 BFGS: 28 10:50:54 -204.890506 16.6769 BFGS: 29 10:50:54 -209.825975 16.3015 BFGS: 30 10:50:54 -213.482972 14.7435 BFGS: 31 10:50:54 -216.136590 13.1112 BFGS: 32 10:50:54 -218.459668 12.1551 BFGS: 33 10:50:54 -220.687968 13.3438 BFGS: 34 10:50:54 -222.840179 14.5870 BFGS: 35 10:50:54 -224.953096 15.9170 BFGS: 36 10:50:54 -227.052562 17.4403 BFGS: 37 10:50:54 -229.124813 19.2063 BFGS: 38 10:50:54 -231.132372 21.1914 BFGS: 39 10:50:54 -233.057536 23.3699 BFGS: 40 10:50:54 -234.880220 25.6345 BFGS: 41 10:50:54 -236.605444 27.9289 BFGS: 42 10:50:54 -238.258219 30.2220 BFGS: 43 10:50:54 -239.874315 32.6170 BFGS: 44 10:50:54 -241.449370 35.0830 BFGS: 45 10:50:54 -242.951508 37.5679 BFGS: 46 10:50:54 -244.317161 40.1782 BFGS: 47 10:50:55 -245.552094 43.2900 BFGS: 48 10:50:55 -246.726865 45.4437 BFGS: 49 10:50:55 -247.954038 46.9394 BFGS: 50 10:50:55 -249.198189 48.1058 BFGS: 51 10:50:55 -250.477527 48.8209 BFGS: 52 10:50:55 -251.752274 49.4823 BFGS: 53 10:50:55 -253.029164 49.4487 BFGS: 54 10:50:55 -254.301091 49.7930 BFGS: 55 10:50:55 -255.537046 49.1749 BFGS: 56 10:50:55 -256.792255 49.0461 BFGS: 57 10:50:55 -258.015959 48.4084 BFGS: 58 10:50:55 -259.260170 47.8943 BFGS: 59 10:50:55 -260.498672 47.2159 BFGS: 60 10:50:55 -261.749579 46.4962 BFGS: 61 10:50:55 -263.000078 45.6746 BFGS: 62 10:50:55 -264.248033 44.8475 BFGS: 63 10:50:55 -265.366263 44.3024 BFGS: 64 10:50:55 -266.435848 43.8860 BFGS: 65 10:50:55 -267.468708 43.2589 BFGS: 66 10:50:55 -268.502320 42.5774 BFGS: 67 10:50:55 -269.539778 41.9990 BFGS: 68 10:50:55 -270.635912 41.5307 BFGS: 69 10:50:55 -271.856476 40.7648 BFGS: 70 10:50:55 -273.092130 40.0999 BFGS: 71 10:50:55 -274.337537 39.3291 BFGS: 72 10:50:55 -275.563870 38.5172 BFGS: 73 10:50:55 -276.773686 37.6532 BFGS: 74 10:50:56 -277.971874 36.7554 BFGS: 75 10:50:56 -279.164679 35.8349 BFGS: 76 10:50:56 -280.360576 34.8946 BFGS: 77 10:50:56 -281.561656 33.9360 BFGS: 78 10:50:56 -282.774018 32.9571 BFGS: 79 10:50:56 -283.996355 31.9685 BFGS: 80 10:50:56 -285.229172 30.9698 BFGS: 81 10:50:56 -286.470813 29.9694 BFGS: 82 10:50:56 -287.718073 28.9735 BFGS: 83 10:50:56 -288.969392 27.9864 BFGS: 84 10:50:56 -290.223782 27.0117 BFGS: 85 10:50:56 -291.480270 26.0522 BFGS: 86 10:50:56 -292.735581 25.1137 BFGS: 87 10:50:56 -293.989255 24.1971 BFGS: 88 10:50:56 -295.240248 23.3044 BFGS: 89 10:50:56 -296.487873 22.4365 BFGS: 90 10:50:56 -297.732051 21.5949 BFGS: 91 10:50:56 -298.971131 20.7775 BFGS: 92 10:50:56 -300.208103 19.9845 BFGS: 93 10:50:56 -301.444223 19.2156 BFGS: 94 10:50:56 -302.679194 18.6870 BFGS: 95 10:50:56 -303.916089 18.7706 BFGS: 96 10:50:56 -305.153829 18.8250 BFGS: 97 10:50:56 -306.393347 18.8543 BFGS: 98 10:50:56 -307.639979 18.8517 BFGS: 99 10:50:56 -308.894152 18.8102 BFGS: 100 10:50:56 -310.155052 18.7298 BFGS: 101 10:50:56 -311.423654 18.6052 BFGS: 102 10:50:56 -312.701856 18.4343 BFGS: 103 10:50:57 -313.986959 18.2149 BFGS: 104 10:50:57 -315.279911 17.9448 BFGS: 105 10:50:57 -316.580159 17.6271 BFGS: 106 10:50:57 -317.886194 17.2646 BFGS: 107 10:50:57 -319.195776 16.8660 BFGS: 108 10:50:57 -320.507702 16.4341 BFGS: 109 10:50:57 -321.819971 15.9786 BFGS: 110 10:50:57 -323.130913 15.5616 BFGS: 111 10:50:57 -324.436408 15.5243 BFGS: 112 10:50:57 -325.736370 15.4637 BFGS: 113 10:50:57 -327.031981 15.3794 BFGS: 114 10:50:57 -328.322665 15.2697 BFGS: 115 10:50:57 -329.606311 15.1329 BFGS: 116 10:50:57 -330.885953 14.9646 BFGS: 117 10:50:57 -332.163510 14.7621 BFGS: 118 10:50:57 -333.443773 14.5090 BFGS: 119 10:50:57 -334.733945 14.1902 BFGS: 120 10:50:57 -336.046287 13.7701 BFGS: 121 10:50:57 -337.398952 13.1657 BFGS: 122 10:50:57 -338.811440 12.3131 BFGS: 123 10:50:57 -340.243611 11.6123 BFGS: 124 10:50:57 -341.612091 10.8792 BFGS: 125 10:50:57 -342.942672 10.3740 BFGS: 126 10:50:58 -344.238306 9.6897 BFGS: 127 10:50:58 -345.454564 9.0170 BFGS: 128 10:50:58 -346.604792 8.3610 BFGS: 129 10:50:58 -347.690875 7.7824 BFGS: 130 10:50:58 -348.718214 7.6308 BFGS: 131 10:50:58 -349.695598 7.4698 BFGS: 132 10:50:58 -350.631217 7.2992 BFGS: 133 10:50:58 -351.533107 7.1197 BFGS: 134 10:50:58 -352.409815 6.9408 BFGS: 135 10:50:58 -353.249961 6.7639 BFGS: 136 10:50:58 -354.048606 6.5881 BFGS: 137 10:50:58 -354.812980 6.4182 BFGS: 138 10:50:58 -355.547527 6.2515 BFGS: 139 10:50:58 -356.256422 6.0924 BFGS: 140 10:50:58 -356.940719 5.9391 BFGS: 141 10:50:58 -357.602198 5.9783 BFGS: 142 10:50:58 -358.242153 6.2702 BFGS: 143 10:50:58 -358.861721 6.5461 BFGS: 144 10:50:58 -359.460989 6.8118 BFGS: 145 10:50:58 -360.038540 7.0558 BFGS: 146 10:50:58 -360.596080 7.2864 BFGS: 147 10:50:58 -361.132033 7.4988 BFGS: 148 10:50:58 -361.653563 7.6971 BFGS: 149 10:50:58 -362.160917 7.8857 BFGS: 150 10:50:58 -362.648992 8.0588 BFGS: 151 10:50:58 -363.134909 8.2285 BFGS: 152 10:50:58 -363.603528 8.3851 BFGS: 153 10:50:58 -364.058399 8.5286 BFGS: 154 10:50:58 -364.514220 8.6673 BFGS: 155 10:50:58 -364.953328 8.7897 BFGS: 156 10:50:59 -365.408112 8.9195 BFGS: 157 10:50:59 -365.833046 9.0248 BFGS: 158 10:50:59 -366.376731 9.2362 BFGS: 159 10:50:59 -366.891684 9.4197 BFGS: 160 10:50:59 -367.413166 9.6073 BFGS: 161 10:50:59 -367.951271 9.8045 BFGS: 162 10:50:59 -368.525314 10.0257 BFGS: 163 10:50:59 -369.122854 10.2555 BFGS: 164 10:50:59 -369.758915 10.5039 BFGS: 165 10:50:59 -370.439340 10.7732 BFGS: 166 10:50:59 -371.166078 11.0630 BFGS: 167 10:50:59 -371.929060 11.3656 BFGS: 168 10:50:59 -372.713333 11.6735 BFGS: 169 10:50:59 -373.492444 11.9735 BFGS: 170 10:50:59 -374.249252 12.2611 BFGS: 171 10:50:59 -374.968293 12.5316 BFGS: 172 10:50:59 -375.641873 12.7824 BFGS: 173 10:50:59 -376.270996 13.0147 BFGS: 174 10:50:59 -376.857664 13.2271 BFGS: 175 10:50:59 -377.397399 13.4125 BFGS: 176 10:50:59 -377.913448 13.5917 BFGS: 177 10:50:59 -379.172089 14.3527 BFGS: 178 10:50:59 -380.003780 14.7575 BFGS: 179 10:50:59 -381.054660 15.3466 BFGS: 180 10:50:59 -382.066469 15.9074 BFGS: 181 10:50:59 -383.092163 16.4882 BFGS: 182 10:50:59 -384.225039 17.1684 BFGS: 183 10:50:59 -385.311664 17.8131 BFGS: 184 10:50:59 -386.393858 18.4563 BFGS: 185 10:50:59 -387.332807 18.9787 BFGS: 186 10:51:00 -388.373530 19.6009 BFGS: 187 10:51:00 -389.537348 20.3419 BFGS: 188 10:51:00 -390.767666 21.1449 BFGS: 189 10:51:00 -391.854717 21.8051 BFGS: 190 10:51:00 -392.825430 22.3574 BFGS: 191 10:51:00 -393.671781 22.7951 BFGS: 192 10:51:00 -394.451619 23.1776 BFGS: 193 10:51:00 -395.249223 23.5919 BFGS: 194 10:51:00 -396.177550 24.1582 BFGS: 195 10:51:00 -397.334983 24.9727 BFGS: 196 10:51:00 -398.651504 25.9361 BFGS: 197 10:51:00 -399.873033 26.7633 BFGS: 198 10:51:00 -400.861935 27.3121 BFGS: 199 10:51:00 -401.657948 27.6541 BFGS: 200 10:51:00 -402.405799 27.9727 BFGS: 201 10:51:00 -403.145313 28.3376 BFGS: 202 10:51:00 -404.642195 30.1420 BFGS: 203 10:51:00 -405.905964 31.9469 BFGS: 204 10:51:00 -407.365308 33.5269 BFGS: 205 10:51:00 -408.660331 34.7776 BFGS: 206 10:51:00 -410.078921 36.0116 BFGS: 207 10:51:00 -411.344082 36.7750 BFGS: 208 10:51:00 -412.553652 37.5645 BFGS: 209 10:51:00 -413.819652 38.3153 BFGS: 210 10:51:00 -415.014476 38.8955 BFGS: 211 10:51:00 -416.096239 39.2764 BFGS: 212 10:51:00 -417.044678 39.4819 BFGS: 213 10:51:00 -417.911667 39.5666 BFGS: 214 10:51:01 -418.726505 39.5655 BFGS: 215 10:51:01 -419.509615 39.5074 BFGS: 216 10:51:01 -420.278508 39.4070 BFGS: 217 10:51:01 -421.036915 39.2733 BFGS: 218 10:51:01 -421.786609 39.1210 BFGS: 219 10:51:01 -422.528233 38.9551 BFGS: 220 10:51:01 -423.256172 38.7798 BFGS: 221 10:51:01 -423.969709 38.5963 BFGS: 222 10:51:01 -424.605972 38.3488 BFGS: 223 10:51:01 -425.210040 38.1065 BFGS: 224 10:51:01 -425.805403 37.8642 BFGS: 225 10:51:01 -426.406675 37.6277 BFGS: 226 10:51:01 -427.031925 37.3722 BFGS: 227 10:51:01 -427.688650 37.0899 BFGS: 228 10:51:01 -428.398845 36.7763 BFGS: 229 10:51:01 -429.182931 36.4235 BFGS: 230 10:51:01 -430.089137 36.0157 BFGS: 231 10:51:01 -431.134069 35.5340 BFGS: 232 10:51:01 -432.226014 35.0429 BFGS: 233 10:51:01 -433.278071 34.6106 BFGS: 234 10:51:01 -434.336938 34.2227 BFGS: 235 10:51:01 -435.520658 33.8366 BFGS: 236 10:51:01 -437.054977 33.3765 BFGS: 237 10:51:01 -438.855573 32.7768 BFGS: 238 10:51:01 -440.688820 32.1289 BFGS: 239 10:51:01 -442.720997 31.3671 BFGS: 240 10:51:02 -445.439031 30.0844 BFGS: 241 10:51:02 -448.038944 28.0300 BFGS: 242 10:51:02 -449.657627 26.3455 BFGS: 243 10:51:02 -450.703959 25.2926 BFGS: 244 10:51:02 -451.575621 24.5237 BFGS: 245 10:51:02 -452.346611 23.9049 BFGS: 246 10:51:02 -453.092739 23.4693 BFGS: 247 10:51:02 -453.794148 23.5561 BFGS: 248 10:51:02 -454.499227 23.6449 BFGS: 249 10:51:02 -455.191542 23.7428 BFGS: 250 10:51:02 -455.885406 23.8452 BFGS: 251 10:51:02 -456.601640 23.9474 BFGS: 252 10:51:02 -457.304986 24.0703 BFGS: 253 10:51:02 -458.132018 24.1829 BFGS: 254 10:51:02 -459.024550 24.2623 BFGS: 255 10:51:02 -460.152110 24.1360 BFGS: 256 10:51:02 -460.980497 24.1898 BFGS: 257 10:51:02 -462.050236 24.0845 BFGS: 258 10:51:02 -463.082355 24.0068 BFGS: 259 10:51:02 -464.197163 23.8908 BFGS: 260 10:51:02 -465.357455 23.7676 BFGS: 261 10:51:02 -466.610900 23.6164 BFGS: 262 10:51:02 -467.961038 23.4420 BFGS: 263 10:51:02 -469.439647 23.2320 BFGS: 264 10:51:02 -471.075395 22.9780 BFGS: 265 10:51:02 -472.656704 22.7096 BFGS: 266 10:51:02 -474.191701 22.4294 BFGS: 267 10:51:03 -475.687076 22.1424 BFGS: 268 10:51:03 -477.146504 21.8457 BFGS: 269 10:51:03 -478.573806 21.5440 BFGS: 270 10:51:03 -479.971091 21.2408 BFGS: 271 10:51:03 -481.338484 20.9362 BFGS: 272 10:51:03 -482.677773 20.6358 BFGS: 273 10:51:03 -483.988917 20.3377 BFGS: 274 10:51:03 -485.270226 20.0442 BFGS: 275 10:51:03 -486.519914 19.7559 BFGS: 276 10:51:03 -487.739650 19.4759 BFGS: 277 10:51:03 -488.928827 19.2068 BFGS: 278 10:51:03 -490.089979 18.9504 BFGS: 279 10:51:03 -491.226628 18.7103 BFGS: 280 10:51:03 -492.339840 18.4910 BFGS: 281 10:51:03 -493.437076 18.2907 BFGS: 282 10:51:03 -494.521094 18.1172 BFGS: 283 10:51:03 -495.597357 17.9510 BFGS: 284 10:51:03 -496.670078 17.8028 BFGS: 285 10:51:03 -497.742472 17.6712 BFGS: 286 10:51:03 -498.816995 17.5562 BFGS: 287 10:51:03 -499.926482 17.4875 BFGS: 288 10:51:03 -501.120678 17.5397 BFGS: 289 10:51:03 -502.405752 17.6626 BFGS: 290 10:51:03 -503.779721 18.1588 BFGS: 291 10:51:03 -505.010362 18.4891 BFGS: 292 10:51:04 -506.119512 19.0825 BFGS: 293 10:51:04 -507.122624 19.0702 BFGS: 294 10:51:04 -508.133009 19.1864 BFGS: 295 10:51:04 -509.133692 19.5206 BFGS: 296 10:51:04 -510.099196 19.9127 BFGS: 297 10:51:04 -511.031257 20.3607 BFGS: 298 10:51:04 -511.933459 20.8498 BFGS: 299 10:51:04 -512.801272 21.3530 BFGS: 300 10:51:04 -513.654445 21.8780 BFGS: 301 10:51:04 -514.533334 22.4729 BFGS: 302 10:51:04 -515.505651 23.2206 BFGS: 303 10:51:04 -516.955479 24.8039 BFGS: 304 10:51:04 -518.326363 26.3447 BFGS: 305 10:51:04 -519.642362 27.7594 BFGS: 306 10:51:04 -520.950594 29.1020 BFGS: 307 10:51:04 -522.268577 30.4222 BFGS: 308 10:51:04 -523.629156 31.7929 BFGS: 309 10:51:04 -524.917571 32.9946 BFGS: 310 10:51:04 -526.169643 34.0921 BFGS: 311 10:51:04 -527.373708 35.1661 BFGS: 312 10:51:04 -528.566598 36.2076 BFGS: 313 10:51:04 -529.716689 37.2167 BFGS: 314 10:51:04 -530.835617 38.1268 BFGS: 315 10:51:04 -531.954874 38.9911 BFGS: 316 10:51:05 -533.251210 39.7029 BFGS: 317 10:51:05 -534.568467 40.3673 BFGS: 318 10:51:05 -536.008245 41.2516 BFGS: 319 10:51:05 -537.425851 42.1618 BFGS: 320 10:51:05 -538.811972 42.8870 BFGS: 321 10:51:05 -540.147127 43.5074 BFGS: 322 10:51:05 -541.460518 44.0996 BFGS: 323 10:51:05 -542.780846 44.5912 BFGS: 324 10:51:05 -544.147473 45.1201 BFGS: 325 10:51:05 -545.564104 45.5815 BFGS: 326 10:51:05 -547.045438 46.0931 BFGS: 327 10:51:05 -548.587006 46.5006 BFGS: 328 10:51:05 -550.198713 46.8874 BFGS: 329 10:51:05 -551.870857 47.0825 BFGS: 330 10:51:05 -553.620843 47.1811 BFGS: 331 10:51:05 -555.441532 46.9698 BFGS: 332 10:51:05 -557.362793 46.6486 BFGS: 333 10:51:05 -559.365458 45.9254 BFGS: 334 10:51:05 -561.481740 45.1236 BFGS: 335 10:51:05 -563.670936 43.8989 BFGS: 336 10:51:05 -565.969282 42.5935 BFGS: 337 10:51:05 -568.321942 40.9559 BFGS: 338 10:51:06 -570.743965 39.2109 BFGS: 339 10:51:06 -573.185235 38.0238 BFGS: 340 10:51:06 -575.651405 37.4241 BFGS: 341 10:51:06 -578.085489 36.8072 BFGS: 342 10:51:06 -580.360149 36.1600 BFGS: 343 10:51:06 -582.502973 35.5407 BFGS: 344 10:51:06 -584.499955 34.9151 BFGS: 345 10:51:06 -586.414610 34.2867 BFGS: 346 10:51:06 -588.294801 33.5719 BFGS: 347 10:51:06 -590.176650 32.8126 BFGS: 348 10:51:06 -592.072759 32.6205 BFGS: 349 10:51:06 -593.947202 32.8644 BFGS: 350 10:51:06 -595.913956 33.2177 BFGS: 351 10:51:06 -597.912307 33.2914 BFGS: 352 10:51:06 -599.678527 33.9474 BFGS: 353 10:51:06 -601.654712 33.8655 BFGS: 354 10:51:06 -603.544138 34.2420 BFGS: 355 10:51:06 -605.313924 34.5533 BFGS: 356 10:51:06 -607.864185 33.5785 BFGS: 357 10:51:06 -609.986105 33.3686 BFGS: 358 10:51:06 -612.096148 33.1706 BFGS: 359 10:51:07 -614.210227 32.8875 BFGS: 360 10:51:07 -616.322145 32.5694 BFGS: 361 10:51:07 -618.429550 34.6559 BFGS: 362 10:51:07 -620.543943 37.4042 BFGS: 363 10:51:07 -622.673973 40.2649 BFGS: 364 10:51:07 -624.814458 43.1919 BFGS: 365 10:51:07 -626.974404 46.1995 BFGS: 366 10:51:07 -629.160329 49.2807 BFGS: 367 10:51:07 -631.366442 52.3959 BFGS: 368 10:51:07 -633.605279 55.5502 BFGS: 369 10:51:07 -635.883948 58.7336 BFGS: 370 10:51:07 -638.187823 61.8787 BFGS: 371 10:51:07 -640.541346 65.0177 BFGS: 372 10:51:07 -642.909920 68.0008 BFGS: 373 10:51:07 -645.324370 70.9094 BFGS: 374 10:51:07 -647.739126 73.5278 BFGS: 375 10:51:07 -650.176424 75.8975 BFGS: 376 10:51:07 -652.609322 77.8743 BFGS: 377 10:51:07 -655.051054 79.3871 BFGS: 378 10:51:08 -657.488578 80.3837 BFGS: 379 10:51:08 -659.982994 80.8608 BFGS: 380 10:51:08 -662.494530 80.8280 BFGS: 381 10:51:08 -665.121711 80.2676 BFGS: 382 10:51:08 -667.773016 79.3494 BFGS: 383 10:51:08 -670.614631 77.8447 BFGS: 384 10:51:08 -673.379698 76.2510 BFGS: 385 10:51:08 -676.515047 74.0030 BFGS: 386 10:51:08 -679.342557 71.9220 BFGS: 387 10:51:08 -682.710503 69.4014 BFGS: 388 10:51:08 -685.725564 68.6887 BFGS: 389 10:51:08 -689.189412 68.2381 BFGS: 390 10:51:08 -692.514831 67.1656 BFGS: 391 10:51:08 -696.239078 66.0434 BFGS: 392 10:51:08 -699.737500 64.8809 BFGS: 393 10:51:08 -703.385413 64.0937 BFGS: 394 10:51:08 -707.203374 63.2948 BFGS: 395 10:51:08 -711.090123 61.6393 BFGS: 396 10:51:09 -714.529730 60.6283 BFGS: 397 10:51:09 -718.061645 59.3124 BFGS: 398 10:51:09 -721.340128 58.4462 BFGS: 399 10:51:09 -724.668015 57.4131 BFGS: 400 10:51:09 -727.839303 56.5769 BFGS: 401 10:51:09 -730.997565 55.6171 BFGS: 402 10:51:09 -734.041738 54.6995 BFGS: 403 10:51:09 -737.064152 53.6803 BFGS: 404 10:51:09 -739.910782 52.6956 BFGS: 405 10:51:09 -742.618548 51.7138 BFGS: 406 10:51:09 -745.215452 50.7708 BFGS: 407 10:51:09 -747.729585 49.8557 BFGS: 408 10:51:09 -750.179899 48.9809 BFGS: 409 10:51:09 -752.582507 48.1232 BFGS: 410 10:51:09 -754.952351 47.2887 BFGS: 411 10:51:09 -757.289775 46.4620 BFGS: 412 10:51:09 -759.607034 45.6428 BFGS: 413 10:51:09 -761.913315 44.8054 BFGS: 414 10:51:10 -764.204557 43.9766 BFGS: 415 10:51:10 -766.482704 43.1198 BFGS: 416 10:51:10 -768.749327 42.2771 BFGS: 417 10:51:10 -771.011355 41.3846 BFGS: 418 10:51:10 -773.255612 40.5350 BFGS: 419 10:51:10 -775.499213 39.8032 BFGS: 420 10:51:10 -777.709344 39.3974 BFGS: 421 10:51:10 -779.923566 38.9420 BFGS: 422 10:51:10 -782.092620 38.4771 BFGS: 423 10:51:10 -784.263542 37.9539 BFGS: 424 10:51:10 -786.384131 37.4150 BFGS: 425 10:51:10 -788.476215 36.8329 BFGS: 426 10:51:10 -790.522166 36.2274 BFGS: 427 10:51:10 -792.524209 35.5938 BFGS: 428 10:51:10 -794.478414 34.9382 BFGS: 429 10:51:10 -796.377761 34.2635 BFGS: 430 10:51:10 -798.219376 33.5804 BFGS: 431 10:51:11 -800.002742 32.8895 BFGS: 432 10:51:11 -801.729117 32.1988 BFGS: 433 10:51:11 -803.400938 31.5114 BFGS: 434 10:51:11 -805.014393 30.8314 BFGS: 435 10:51:11 -806.576261 30.1610 BFGS: 436 10:51:11 -808.088201 29.5024 BFGS: 437 10:51:11 -809.547117 28.8706 BFGS: 438 10:51:11 -810.960648 28.2534 BFGS: 439 10:51:11 -812.333842 27.6552 BFGS: 440 10:51:11 -813.671774 27.0807 BFGS: 441 10:51:11 -814.977331 26.5296 BFGS: 442 10:51:11 -816.255916 26.0014 BFGS: 443 10:51:11 -817.510007 25.5005 BFGS: 444 10:51:11 -818.744061 25.0897 BFGS: 445 10:51:11 -819.964998 25.0001 BFGS: 446 10:51:11 -821.177011 24.9536 BFGS: 447 10:51:11 -822.382012 24.9440 BFGS: 448 10:51:12 -823.590075 24.9721 BFGS: 449 10:51:12 -824.808063 25.0451 BFGS: 450 10:51:12 -826.046234 25.1662 BFGS: 451 10:51:12 -827.321026 25.3431 BFGS: 452 10:51:12 -828.617641 25.5834 BFGS: 453 10:51:12 -829.818716 25.8578 BFGS: 454 10:51:12 -830.928198 26.1634 BFGS: 455 10:51:12 -831.974772 26.4909 BFGS: 456 10:51:12 -833.014089 26.8228 BFGS: 457 10:51:12 -834.071796 27.1568 BFGS: 458 10:51:12 -835.151674 27.4901 BFGS: 459 10:51:12 -836.256058 27.8233 BFGS: 460 10:51:12 -837.389833 28.1574 BFGS: 461 10:51:12 -838.550439 28.4954 BFGS: 462 10:51:12 -839.734877 28.8345 BFGS: 463 10:51:12 -840.939091 29.1802 BFGS: 464 10:51:12 -842.159638 29.5305 BFGS: 465 10:51:13 -843.391874 29.8879 BFGS: 466 10:51:13 -844.630952 30.2485 BFGS: 467 10:51:13 -845.874210 30.6110 BFGS: 468 10:51:13 -847.118078 30.9774 BFGS: 469 10:51:13 -848.363612 31.3481 BFGS: 470 10:51:13 -849.609731 31.7183 BFGS: 471 10:51:13 -850.858502 32.0950 BFGS: 472 10:51:13 -852.110797 32.4651 BFGS: 473 10:51:13 -853.371377 32.8321 BFGS: 474 10:51:13 -854.638900 33.2694 BFGS: 475 10:51:13 -855.918668 33.8622 BFGS: 476 10:51:13 -857.210572 34.4750 BFGS: 477 10:51:13 -858.516343 35.0801 BFGS: 478 10:51:13 -859.837228 35.6921 BFGS: 479 10:51:13 -861.175622 36.3060 BFGS: 480 10:51:13 -862.531551 36.9256 BFGS: 481 10:51:13 -863.905745 37.5452 BFGS: 482 10:51:14 -865.299037 38.1767 BFGS: 483 10:51:14 -866.716320 38.8073 BFGS: 484 10:51:14 -868.155143 39.4434 BFGS: 485 10:51:14 -869.616480 40.0915 BFGS: 486 10:51:14 -871.101259 40.7469 BFGS: 487 10:51:14 -872.612349 41.4054 BFGS: 488 10:51:14 -874.148003 42.0875 BFGS: 489 10:51:14 -875.708084 42.7677 BFGS: 490 10:51:14 -877.290826 43.4751 BFGS: 491 10:51:14 -878.900407 44.1634 BFGS: 492 10:51:14 -880.526968 44.9080 BFGS: 493 10:51:14 -882.181784 45.5933 BFGS: 494 10:51:14 -883.843849 46.3896 BFGS: 495 10:51:14 -885.540762 47.0390 BFGS: 496 10:51:14 -887.228503 47.8947 BFGS: 497 10:51:14 -888.958091 48.5391 BFGS: 498 10:51:15 -890.682007 49.3796 BFGS: 499 10:51:15 -892.448167 50.0723 BFGS: 500 10:51:15 -894.230851 50.8781 BFGS: 501 10:51:15 -896.060719 51.5954 BFGS: 502 10:51:15 -897.927595 52.3381 BFGS: 503 10:51:15 -899.848790 53.0093 BFGS: 504 10:51:15 -901.806658 53.6323 BFGS: 505 10:51:15 -903.787223 54.1226 BFGS: 506 10:51:15 -905.753405 54.5108 BFGS: 507 10:51:15 -907.686512 54.7252 BFGS: 508 10:51:15 -909.580946 54.8492 BFGS: 509 10:51:15 -911.456751 54.7848 BFGS: 510 10:51:15 -913.327925 54.6211 BFGS: 511 10:51:15 -915.208518 54.1725 BFGS: 512 10:51:15 -917.095244 54.1439 BFGS: 513 10:51:16 -918.979790 55.3285 BFGS: 514 10:51:16 -920.886166 56.1167 BFGS: 515 10:51:16 -922.776041 56.8826 BFGS: 516 10:51:16 -924.771853 56.9509 BFGS: 517 10:51:16 -926.653932 57.3538 BFGS: 518 10:51:16 -928.723079 56.4804 BFGS: 519 10:51:16 -930.668999 56.4493 BFGS: 520 10:51:16 -932.988567 55.0201 BFGS: 521 10:51:16 -935.300422 54.1671 BFGS: 522 10:51:16 -938.330646 52.2538 BFGS: 523 10:51:16 -941.245072 50.5432 BFGS: 524 10:51:16 -944.591933 48.3101 BFGS: 525 10:51:16 -948.049916 45.8885 BFGS: 526 10:51:16 -951.686866 43.1571 BFGS: 527 10:51:17 -955.403612 40.1096 BFGS: 528 10:51:17 -959.146937 36.7404 BFGS: 529 10:51:17 -962.857614 36.0392 BFGS: 530 10:51:17 -966.494737 35.3992 BFGS: 531 10:51:17 -970.038075 34.3287 BFGS: 532 10:51:17 -973.482277 32.8672 BFGS: 533 10:51:17 -976.822926 31.0984 BFGS: 534 10:51:17 -980.062549 29.0934 BFGS: 535 10:51:17 -983.249350 26.8696 BFGS: 536 10:51:17 -986.395382 24.4951 BFGS: 537 10:51:17 -989.586992 21.9535 BFGS: 538 10:51:17 -992.953404 20.1358 BFGS: 539 10:51:17 -995.626875 19.9460 BFGS: 540 10:51:17 -997.971053 20.5390 BFGS: 541 10:51:17 -1000.205536 21.6739 BFGS: 542 10:51:18 -1002.459155 23.0664 BFGS: 543 10:51:18 -1004.786823 24.5879 BFGS: 544 10:51:18 -1007.235153 26.0819 BFGS: 545 10:51:18 -1009.782138 29.8196 BFGS: 546 10:51:18 -1012.406176 34.3304 BFGS: 547 10:51:18 -1015.033916 38.9568 BFGS: 548 10:51:18 -1017.587661 43.4854 BFGS: 549 10:51:18 -1020.040574 47.4522 BFGS: 550 10:51:18 -1022.434653 50.8864 BFGS: 551 10:51:18 -1024.831365 53.7181 BFGS: 552 10:51:18 -1027.244638 56.0255 BFGS: 553 10:51:18 -1029.747003 57.8998 BFGS: 554 10:51:18 -1032.289146 59.3934 BFGS: 555 10:51:18 -1034.960502 60.5794 BFGS: 556 10:51:19 -1037.651381 61.5188 BFGS: 557 10:51:19 -1040.532452 62.2349 BFGS: 558 10:51:19 -1043.348908 62.8246 BFGS: 559 10:51:19 -1046.482419 63.1992 BFGS: 560 10:51:19 -1049.387122 63.5847 BFGS: 561 10:51:19 -1052.779762 63.7006 BFGS: 562 10:51:19 -1055.823080 63.9063 BFGS: 563 10:51:19 -1059.406830 63.8361 BFGS: 564 10:51:19 -1062.711363 63.8001 BFGS: 565 10:51:19 -1066.486894 63.4940 BFGS: 566 10:51:19 -1070.081548 63.1201 BFGS: 567 10:51:19 -1073.527846 62.5019 BFGS: 568 10:51:19 -1076.973182 61.7065 BFGS: 569 10:51:20 -1080.081224 60.7033 BFGS: 570 10:51:20 -1083.185123 59.4640 BFGS: 571 10:51:20 -1086.066037 57.9908 BFGS: 572 10:51:20 -1088.944501 56.1850 BFGS: 573 10:51:20 -1091.598744 54.0694 BFGS: 574 10:51:20 -1094.245107 51.3275 BFGS: 575 10:51:20 -1096.563347 47.9469 BFGS: 576 10:51:20 -1098.555185 43.5054 BFGS: 577 10:51:20 -1100.001694 40.9769 BFGS: 578 10:51:20 -1101.212007 39.0695 BFGS: 579 10:51:20 -1102.360308 38.0144 BFGS: 580 10:51:20 -1103.403827 36.8427 BFGS: 581 10:51:20 -1104.441580 35.8848 BFGS: 582 10:51:21 -1105.498396 34.7220 BFGS: 583 10:51:21 -1106.555401 33.4751 BFGS: 584 10:51:21 -1107.651345 31.8999 BFGS: 585 10:51:21 -1108.754354 30.0594 BFGS: 586 10:51:21 -1109.914449 27.6608 BFGS: 587 10:51:21 -1111.101202 24.6486 BFGS: 588 10:51:21 -1112.439746 20.2726 BFGS: 589 10:51:21 -1113.877891 13.2220 BFGS: 590 10:51:21 -1114.874031 13.7635 BFGS: 591 10:51:21 -1116.039342 13.5561 BFGS: 592 10:51:21 -1116.740122 14.7077 BFGS: 593 10:51:21 -1117.353308 15.4931 BFGS: 594 10:51:21 -1117.901647 16.1933 BFGS: 595 10:51:22 -1118.460119 16.6198 BFGS: 596 10:51:22 -1119.084596 16.9650 BFGS: 597 10:51:22 -1119.892162 16.9077 BFGS: 598 10:51:22 -1121.109782 16.3299 BFGS: 599 10:51:22 -1122.697927 14.5353 BFGS: 600 10:51:22 -1124.080075 14.1592 BFGS: 601 10:51:22 -1125.095856 13.3146 BFGS: 602 10:51:22 -1125.902874 14.4047 BFGS: 603 10:51:22 -1126.637848 15.1593 BFGS: 604 10:51:22 -1127.337905 15.7797 BFGS: 605 10:51:22 -1128.033511 16.2995 BFGS: 606 10:51:22 -1128.741191 16.7686 BFGS: 607 10:51:22 -1129.480506 17.1778 BFGS: 608 10:51:23 -1130.265796 17.5519 BFGS: 609 10:51:23 -1131.101863 17.8837 BFGS: 610 10:51:23 -1131.992068 18.1824 BFGS: 611 10:51:23 -1132.935084 18.4525 BFGS: 612 10:51:23 -1133.930141 18.6907 BFGS: 613 10:51:23 -1134.975662 18.8958 BFGS: 614 10:51:23 -1136.069327 19.0630 BFGS: 615 10:51:23 -1137.216183 19.1770 BFGS: 616 10:51:23 -1138.412889 19.2402 BFGS: 617 10:51:23 -1139.663209 19.2316 BFGS: 618 10:51:23 -1140.974791 19.6319 BFGS: 619 10:51:23 -1142.353593 20.5233 BFGS: 620 10:51:23 -1143.812062 21.3384 BFGS: 621 10:51:23 -1145.354787 22.0387 BFGS: 622 10:51:24 -1146.987294 22.6392 BFGS: 623 10:51:24 -1148.566429 22.9682 BFGS: 624 10:51:24 -1150.088511 23.1495 BFGS: 625 10:51:24 -1151.589345 22.8340 BFGS: 626 10:51:24 -1153.034500 22.4960 BFGS: 627 10:51:24 -1154.471982 20.8794 BFGS: 628 10:51:24 -1155.851652 19.7655 BFGS: 629 10:51:24 -1157.057576 16.2897 BFGS: 630 10:51:24 -1158.071205 13.6502 BFGS: 631 10:51:24 -1158.919379 9.1685 BFGS: 632 10:51:24 -1159.702129 8.5622 BFGS: 633 10:51:24 -1160.253814 6.0338 BFGS: 634 10:51:24 -1160.478281 6.1643 BFGS: 635 10:51:25 -1160.616917 5.8942 BFGS: 636 10:51:25 -1160.717167 5.7700 BFGS: 637 10:51:25 -1160.837858 5.1757 BFGS: 638 10:51:25 -1160.953778 5.0387 BFGS: 639 10:51:25 -1161.048076 4.7089 BFGS: 640 10:51:25 -1161.146613 4.6327 BFGS: 641 10:51:25 -1161.277100 4.5273 BFGS: 642 10:51:25 -1161.401911 4.1195 BFGS: 643 10:51:25 -1161.473461 3.8048 BFGS: 644 10:51:25 -1161.508358 3.4645 BFGS: 645 10:51:25 -1161.535268 3.4998 BFGS: 646 10:51:25 -1161.576070 3.6579 BFGS: 647 10:51:25 -1161.631158 3.6643 BFGS: 648 10:51:26 -1161.694817 3.3156 BFGS: 649 10:51:26 -1161.740945 2.7069 BFGS: 650 10:51:26 -1161.762316 2.2667 BFGS: 651 10:51:26 -1161.772842 2.0306 BFGS: 652 10:51:26 -1161.782536 1.8905 BFGS: 653 10:51:26 -1161.794643 1.8595 BFGS: 654 10:51:26 -1161.809576 1.7552 BFGS: 655 10:51:26 -1161.824315 1.6501 BFGS: 656 10:51:26 -1161.837071 1.6260 BFGS: 657 10:51:26 -1161.848101 1.6102 BFGS: 658 10:51:26 -1161.858877 1.5476 BFGS: 659 10:51:26 -1161.869703 1.3701 BFGS: 660 10:51:26 -1161.879848 1.0872 BFGS: 661 10:51:26 -1161.886830 0.8803 BFGS: 662 10:51:27 -1161.890348 0.8711 BFGS: 663 10:51:27 -1161.891805 0.8388 BFGS: 664 10:51:27 -1161.892539 0.7970 BFGS: 665 10:51:27 -1161.893013 0.8241 BFGS: 666 10:51:27 -1161.893364 0.8596 BFGS: 667 10:51:27 -1161.893640 0.8820 BFGS: 668 10:51:27 -1161.893916 0.8878 BFGS: 669 10:51:27 -1161.894286 0.8720 BFGS: 670 10:51:27 -1161.894983 0.8157 BFGS: 671 10:51:27 -1161.896179 0.7192 BFGS: 672 10:51:27 -1161.898103 0.7219 BFGS: 673 10:51:27 -1161.900493 0.7194 BFGS: 674 10:51:27 -1161.903803 0.7740 BFGS: 675 10:51:28 -1161.908374 0.7198 BFGS: 676 10:51:28 -1161.914700 0.5507 BFGS: 677 10:51:28 -1161.920943 0.4212 BFGS: 678 10:51:28 -1161.924606 0.4669 BFGS: 679 10:51:28 -1161.925806 0.4768 BFGS: 680 10:51:28 -1161.926134 0.4706 BFGS: 681 10:51:28 -1161.926273 0.4630 BFGS: 682 10:51:28 -1161.926358 0.4555 BFGS: 683 10:51:28 -1161.926422 0.4485 BFGS: 684 10:51:28 -1161.926491 0.4407 BFGS: 685 10:51:28 -1161.926594 0.4312 BFGS: 686 10:51:28 -1161.926813 0.4148 BFGS: 687 10:51:28 -1161.927227 0.4264 BFGS: 688 10:51:29 -1161.927978 0.4516 BFGS: 689 10:51:29 -1161.928770 0.4490 BFGS: 690 10:51:29 -1161.929250 0.4316 BFGS: 691 10:51:29 -1161.929376 0.4204 BFGS: 692 10:51:29 -1161.929415 0.4205 BFGS: 693 10:51:29 -1161.929454 0.4247 BFGS: 694 10:51:29 -1161.929531 0.4312 BFGS: 695 10:51:29 -1161.929725 0.4420 BFGS: 696 10:51:29 -1161.930184 0.4504 BFGS: 697 10:51:29 -1161.931266 0.4507 BFGS: 698 10:51:29 -1161.933132 0.4060 BFGS: 699 10:51:29 -1161.935279 0.3183 BFGS: 700 10:51:29 -1161.936342 0.2781 BFGS: 701 10:51:29 -1161.936554 0.2621 BFGS: 702 10:51:30 -1161.936584 0.2541 BFGS: 703 10:51:30 -1161.936610 0.2495 BFGS: 704 10:51:30 -1161.936672 0.2421 BFGS: 705 10:51:30 -1161.936807 0.2286 BFGS: 706 10:51:30 -1161.937139 0.2042 BFGS: 707 10:51:30 -1161.937665 0.1827 BFGS: 708 10:51:30 -1161.938265 0.1982 BFGS: 709 10:51:30 -1161.938509 0.2248 BFGS: 710 10:51:30 -1161.938553 0.2287 BFGS: 711 10:51:30 -1161.938560 0.2276 BFGS: 712 10:51:30 -1161.938563 0.2272 BFGS: 713 10:51:30 -1161.938563 0.2270 BFGS: 714 10:51:30 -1161.938577 0.2242 BFGS: 715 10:51:31 -1161.938612 0.2191 BFGS: 716 10:51:31 -1161.938700 0.2089 BFGS: 717 10:51:31 -1161.938918 0.1926 BFGS: 718 10:51:31 -1161.939407 0.2017 BFGS: 719 10:51:31 -1161.940297 0.2088 BFGS: 720 10:51:31 -1161.941317 0.1870 BFGS: 721 10:51:31 -1161.941972 0.0853 BFGS: 722 10:51:31 -1161.942096 0.0150 BFGS: 723 10:51:31 -1161.942103 0.0018 BFGS: 724 10:51:31 -1161.942103 0.0004 BFGS: 725 10:51:31 -1161.942103 0.0001 BFGS: 726 10:51:31 -1161.942103 0.0000 BFGS: 727 10:51:31 -1161.942103 0.0000 BFGS: 728 10:51:32 -1161.942103 0.0000 BFGS: 729 10:51:32 -1161.942103 0.0000 BFGS: 730 10:51:32 -1161.942103 0.0000 BFGS: 731 10:51:32 -1161.942103 0.0000 Minimization converged after 731 steps. Maximum force component: 1.2197813397524498e-08 eV/Angstrom Maximum stress component: 8.12350902510847e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.55441247 0.69297948 0.25729999] [0.55441247 0.30702052 0.75729999] [0.05441247 0.19297948 0.25729999] [0.05441247 0.80702052 0.75729999] [0.55441247 0.19297948 0.25729999] [0.55441247 0.80702052 0.75729999] [0.05441247 0.69297948 0.25729999] [0.05441247 0.30702052 0.75729999] [0.64326037 0.94212086 0.11556034] [0.64326037 0.05787914 0.61556034] [0.14326037 0.44212086 0.11556034] [0.14326037 0.55787914 0.61556034] [0.80441247 0.09182123 0.91843354] [0.80441247 0.90817877 0.41843354] [0.30441247 0.59182123 0.91843354] [0.30441247 0.40817877 0.41843354] [0.64326037 0.44212086 0.39903963] [0.64326037 0.55787914 0.89903963] [0.14326037 0.94212086 0.39903963] [0.14326037 0.05787914 0.89903963] [0.46556457 0.94212086 0.39903963] [0.46556457 0.05787914 0.89903963] [0.96556457 0.44212086 0.39903963] [0.96556457 0.55787914 0.89903963] [0.46556457 0.44212086 0.11556034] [0.46556457 0.55787914 0.61556034] [0.96556457 0.94212086 0.11556034] [0.96556457 0.05787914 0.61556034] [0.80441247 0.59182123 0.59616644] [0.80441247 0.40817877 0.09616644] [0.30441247 0.09182123 0.59616644] [0.30441247 0.90817877 0.09616644]] cellpar = Cell([[3.484683557465986, -1.2721057146606928e-18, 1.6024346582626479], [2.020794283344577e-18, 5.910031017094139, 2.854580949819108e-17], [-1.5642725687562284, 1.70636359040612e-17, 3.4016955834027276]]) forces = [[ 3.54787168e-11 -1.12335480e-09 -3.72378198e-09] [ 3.54787168e-11 1.12335480e-09 -3.72378198e-09] [ 3.54787168e-11 -1.12335480e-09 -3.72378198e-09] [ 3.54787168e-11 1.12335480e-09 -3.72378198e-09] [ 4.13814548e-09 -7.72938449e-09 3.51660310e-09] [ 4.13814548e-09 7.72938449e-09 3.51660310e-09] [ 4.13814548e-09 -7.72938449e-09 3.51660310e-09] [ 4.13814548e-09 7.72938449e-09 3.51660310e-09] [ 7.31059472e-09 -6.32735954e-10 1.52384635e-09] [ 7.31059472e-09 6.32735954e-10 1.52384635e-09] [ 7.31059472e-09 -6.32735954e-10 1.52384635e-09] [ 7.31059472e-09 6.32735954e-10 1.52384635e-09] [-1.04776720e-08 5.36833113e-09 -2.57589284e-09] [-1.04776720e-08 -5.36833113e-09 -2.57589284e-09] [-1.04776720e-08 5.36833113e-09 -2.57589284e-09] [-1.04776720e-08 -5.36833113e-09 -2.57589284e-09] [ 5.59286902e-09 -4.38872400e-09 -4.99156229e-09] [ 5.59286902e-09 4.38872400e-09 -4.99156229e-09] [ 5.59286902e-09 -4.38872400e-09 -4.99156229e-09] [ 5.59286902e-09 4.38872400e-09 -4.99156229e-09] [ 1.70488065e-09 3.11504422e-11 -6.09434864e-09] [ 1.70488065e-09 -3.11504422e-11 -6.09434864e-09] [ 1.70488065e-09 3.11504422e-11 -6.09434864e-09] [ 1.70488065e-09 -3.11504422e-11 -6.09434864e-09] [-3.45571465e-09 1.28199137e-09 1.47327413e-10] [-3.45571465e-09 -1.28199137e-09 1.47327413e-10] [-3.45571465e-09 1.28199137e-09 1.47327413e-10] [-3.45571465e-09 -1.28199137e-09 1.47327413e-10] [-4.84858285e-09 7.03413942e-09 1.21978134e-08] [-4.84858285e-09 -7.03413942e-09 1.21978134e-08] [-4.84858285e-09 7.03413942e-09 1.21978134e-08] [-4.84858285e-09 -7.03413942e-09 1.21978134e-08]] stress = [-3.37579791e-10 -8.12350903e-10 -1.07629931e-10 -7.69687760e-29 -1.73410997e-10 -5.33368856e-28] energy per atom = -36.31069072750482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_mC32_9_2a_6a, while relaxed is AB3_oC32_64_e_fg. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.