element(s): ['Cl', 'O'] AFLOW prototype label: A2B7_mC36_15_f_e3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3291', '0.34194053', '0.96720659', '141.7943', '0.32822893', '0.089012897', '0.14347336', '0.22878043', '0.97448156', '0.97336591', '0.095823666', '0.21033056', '0.0018323616', '0.37257814', '0.13086497', '0.37316602', '0.20591167'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.5890129 0.64347336 0.22878043] [0. 0.32822893 0.25 ] [0.47448156 0.47336591 0.09582367] [0.71033056 0.50183236 0.37257814] [0.63086497 0.87316602 0.20591167]] spacegroup = 15 cell = [[14.3291, 0, 0], [0, 4.8997, 0], [-10.890495159886, 0, 8.5717291028419]] ========================================= Step Time Energy fmax BFGS: 0 10:32:48 150.267024 185.3396 BFGS: 1 10:32:49 -35.331111 91.2595 BFGS: 2 10:32:49 -65.360638 92.8019 BFGS: 3 10:32:49 -92.801504 65.9956 BFGS: 4 10:32:49 -117.556016 54.1009 BFGS: 5 10:32:49 -132.277124 44.0364 BFGS: 6 10:32:49 -145.740838 36.2667 BFGS: 7 10:32:50 -158.337030 27.9015 BFGS: 8 10:32:50 -166.573678 23.2056 BFGS: 9 10:32:50 -174.426601 19.5061 BFGS: 10 10:32:50 -180.873276 17.3310 BFGS: 11 10:32:51 -186.685494 14.9314 BFGS: 12 10:32:51 -191.678104 11.9441 BFGS: 13 10:32:51 -195.309485 6.9722 BFGS: 14 10:32:51 -196.299537 4.1502 BFGS: 15 10:32:51 -196.586746 1.3002 BFGS: 16 10:32:51 -196.715387 1.2023 BFGS: 17 10:32:51 -196.897417 1.2070 BFGS: 18 10:32:51 -197.034431 1.9793 BFGS: 19 10:32:51 -197.168234 2.6498 BFGS: 20 10:32:51 -197.308263 3.1744 BFGS: 21 10:32:52 -197.455460 3.6091 BFGS: 22 10:32:52 -197.608108 3.9990 BFGS: 23 10:32:52 -197.764798 4.3603 BFGS: 24 10:32:52 -197.923459 4.7067 BFGS: 25 10:32:52 -198.080323 5.0552 BFGS: 26 10:32:52 -198.234039 5.3335 BFGS: 27 10:32:52 -198.403675 5.5991 BFGS: 28 10:32:52 -198.654621 5.7738 BFGS: 29 10:32:52 -199.018436 5.7686 BFGS: 30 10:32:52 -199.480263 5.5981 BFGS: 31 10:32:52 -200.023319 5.2949 BFGS: 32 10:32:52 -200.638667 4.8976 BFGS: 33 10:32:52 -201.316866 4.4486 BFGS: 34 10:32:52 -202.052279 4.1662 BFGS: 35 10:32:52 -202.848184 4.0916 BFGS: 36 10:32:52 -203.724362 4.0436 BFGS: 37 10:32:52 -204.700710 4.0319 BFGS: 38 10:32:52 -205.835666 4.0415 BFGS: 39 10:32:53 -207.199615 4.0706 BFGS: 40 10:32:53 -208.884280 4.1288 BFGS: 41 10:32:53 -210.889921 4.2119 BFGS: 42 10:32:53 -213.134246 4.8988 BFGS: 43 10:32:53 -215.669364 5.7146 BFGS: 44 10:32:53 -218.556028 6.6092 BFGS: 45 10:32:53 -221.852724 7.5871 BFGS: 46 10:32:53 -225.600659 8.5734 BFGS: 47 10:32:53 -229.795858 9.4719 BFGS: 48 10:32:53 -234.335475 10.0370 BFGS: 49 10:32:53 -238.916721 9.7745 BFGS: 50 10:32:53 -242.920127 7.8292 BFGS: 51 10:32:53 -244.559889 6.1770 BFGS: 52 10:32:53 -245.388308 5.7792 BFGS: 53 10:32:53 -246.083177 5.9231 BFGS: 54 10:32:53 -246.740322 6.0740 BFGS: 55 10:32:53 -247.391668 6.2267 BFGS: 56 10:32:53 -248.043181 6.3833 BFGS: 57 10:32:53 -248.696573 6.5410 BFGS: 58 10:32:53 -249.352216 6.8153 BFGS: 59 10:32:53 -250.012141 7.2337 BFGS: 60 10:32:53 -250.679948 7.6492 BFGS: 61 10:32:53 -251.355375 8.0541 BFGS: 62 10:32:54 -252.043452 8.4461 BFGS: 63 10:32:54 -252.749953 8.8225 BFGS: 64 10:32:54 -253.476042 9.1846 BFGS: 65 10:32:54 -254.232992 9.5192 BFGS: 66 10:32:54 -255.025784 9.8250 BFGS: 67 10:32:54 -255.870072 10.1007 BFGS: 68 10:32:54 -256.788867 10.3318 BFGS: 69 10:32:54 -257.810139 10.5228 BFGS: 70 10:32:54 -258.974191 10.6684 BFGS: 71 10:32:54 -260.338350 10.7710 BFGS: 72 10:32:54 -261.974602 10.8421 BFGS: 73 10:32:54 -263.961506 10.8806 BFGS: 74 10:32:54 -266.407152 10.8862 BFGS: 75 10:32:54 -269.450789 10.8601 BFGS: 76 10:32:54 -273.051115 10.7954 BFGS: 77 10:32:54 -277.224299 10.7101 BFGS: 78 10:32:54 -282.034817 10.6259 BFGS: 79 10:32:54 -287.520698 11.1128 BFGS: 80 10:32:54 -293.658298 12.2384 BFGS: 81 10:32:54 -300.328152 12.9939 BFGS: 82 10:32:54 -307.257161 12.9563 BFGS: 83 10:32:54 -313.774159 11.4865 BFGS: 84 10:32:54 -318.759740 14.8428 BFGS: 85 10:32:54 -320.373245 17.1625 BFGS: 86 10:32:54 -321.377114 17.9318 BFGS: 87 10:32:54 -322.341366 18.2243 BFGS: 88 10:32:55 -323.306347 18.5230 BFGS: 89 10:32:55 -324.275652 18.8461 BFGS: 90 10:32:55 -325.256835 19.1765 BFGS: 91 10:32:55 -326.261220 19.5262 BFGS: 92 10:32:55 -327.302209 19.8670 BFGS: 93 10:32:55 -328.393316 20.2112 BFGS: 94 10:32:55 -329.556087 20.5310 BFGS: 95 10:32:55 -330.815364 20.8363 BFGS: 96 10:32:55 -332.203517 21.0761 BFGS: 97 10:32:55 -333.759436 21.2303 BFGS: 98 10:32:55 -335.526142 21.2325 BFGS: 99 10:32:55 -337.544137 21.0328 BFGS: 100 10:32:55 -339.829968 20.5566 BFGS: 101 10:32:55 -342.365764 20.0897 BFGS: 102 10:32:55 -345.087486 20.0716 BFGS: 103 10:32:55 -347.873316 19.6975 BFGS: 104 10:32:55 -350.593780 19.0995 BFGS: 105 10:32:56 -353.139379 18.4433 BFGS: 106 10:32:56 -355.524283 17.8198 BFGS: 107 10:32:56 -357.956309 17.0488 BFGS: 108 10:32:56 -360.621820 15.7999 BFGS: 109 10:32:56 -363.315327 14.7032 BFGS: 110 10:32:56 -365.925273 14.8757 BFGS: 111 10:32:56 -368.298454 14.9752 BFGS: 112 10:32:56 -370.368513 15.0116 BFGS: 113 10:32:56 -372.194836 15.2859 BFGS: 114 10:32:56 -373.903213 16.2219 BFGS: 115 10:32:56 -375.586426 16.9949 BFGS: 116 10:32:56 -377.282457 17.7987 BFGS: 117 10:32:56 -378.980484 18.5884 BFGS: 118 10:32:56 -380.678607 19.3816 BFGS: 119 10:32:56 -382.373107 20.1545 BFGS: 120 10:32:57 -384.060648 20.9080 BFGS: 121 10:32:57 -385.737371 21.6047 BFGS: 122 10:32:57 -387.397915 22.2562 BFGS: 123 10:32:57 -389.042075 22.7889 BFGS: 124 10:32:57 -390.676478 23.2366 BFGS: 125 10:32:57 -392.321782 23.5142 BFGS: 126 10:32:57 -394.001388 23.6848 BFGS: 127 10:32:57 -395.748523 23.6495 BFGS: 128 10:32:57 -397.587524 23.5153 BFGS: 129 10:32:57 -399.535005 23.1520 BFGS: 130 10:32:57 -401.594474 22.6761 BFGS: 131 10:32:57 -403.766930 21.9498 BFGS: 132 10:32:57 -406.042876 21.0808 BFGS: 133 10:32:57 -408.423643 19.9561 BFGS: 134 10:32:57 -410.894138 18.6924 BFGS: 135 10:32:57 -413.446006 18.2432 BFGS: 136 10:32:57 -416.047624 18.0943 BFGS: 137 10:32:57 -418.620422 17.8905 BFGS: 138 10:32:57 -420.997217 17.3848 BFGS: 139 10:32:58 -423.147040 16.9463 BFGS: 140 10:32:58 -425.118196 16.3779 BFGS: 141 10:32:58 -426.914841 15.9504 BFGS: 142 10:32:58 -428.587816 15.4563 BFGS: 143 10:32:58 -430.142022 15.1641 BFGS: 144 10:32:58 -431.614068 15.1053 BFGS: 145 10:32:58 -433.001011 14.9547 BFGS: 146 10:32:58 -434.328198 14.7477 BFGS: 147 10:32:58 -435.588836 14.4438 BFGS: 148 10:32:58 -436.797864 14.0843 BFGS: 149 10:32:58 -437.945628 13.6285 BFGS: 150 10:32:58 -439.040952 13.1186 BFGS: 151 10:32:58 -440.076070 12.5172 BFGS: 152 10:32:58 -441.056844 12.0627 BFGS: 153 10:32:58 -441.977036 11.9516 BFGS: 154 10:32:58 -442.823582 11.8406 BFGS: 155 10:32:58 -443.614540 11.9020 BFGS: 156 10:32:58 -444.354769 11.9943 BFGS: 157 10:32:58 -445.057336 12.2284 BFGS: 158 10:32:58 -445.730150 12.5233 BFGS: 159 10:32:59 -446.387502 12.9209 BFGS: 160 10:32:59 -447.037275 13.3803 BFGS: 161 10:32:59 -447.691371 13.9163 BFGS: 162 10:32:59 -448.359312 14.5045 BFGS: 163 10:32:59 -449.046086 15.1451 BFGS: 164 10:32:59 -449.752661 15.8261 BFGS: 165 10:32:59 -450.473096 16.5440 BFGS: 166 10:32:59 -451.194168 17.2929 BFGS: 167 10:32:59 -451.915355 18.0755 BFGS: 168 10:32:59 -452.635016 18.8878 BFGS: 169 10:32:59 -453.352974 19.7236 BFGS: 170 10:32:59 -454.068603 20.5796 BFGS: 171 10:32:59 -454.782147 21.4480 BFGS: 172 10:32:59 -455.491751 22.3324 BFGS: 173 10:32:59 -456.196972 23.2185 BFGS: 174 10:32:59 -456.899926 24.1048 BFGS: 175 10:32:59 -457.600268 24.9938 BFGS: 176 10:32:59 -458.297925 25.8735 BFGS: 177 10:32:59 -458.993631 26.7507 BFGS: 178 10:33:00 -459.685016 27.6125 BFGS: 179 10:33:00 -460.372764 28.4693 BFGS: 180 10:33:00 -461.057576 29.2924 BFGS: 181 10:33:00 -461.738633 30.1173 BFGS: 182 10:33:00 -462.416800 30.8889 BFGS: 183 10:33:00 -463.092900 31.6821 BFGS: 184 10:33:00 -463.766418 32.3899 BFGS: 185 10:33:00 -464.440394 33.1543 BFGS: 186 10:33:00 -465.113687 33.7758 BFGS: 187 10:33:00 -465.793259 34.5273 BFGS: 188 10:33:00 -466.477919 35.0277 BFGS: 189 10:33:00 -467.179031 35.7876 BFGS: 190 10:33:00 -467.898809 36.1720 BFGS: 191 10:33:00 -468.648001 36.8933 BFGS: 192 10:33:00 -469.432248 37.2448 BFGS: 193 10:33:00 -470.264441 37.8559 BFGS: 194 10:33:00 -471.146270 38.2549 BFGS: 195 10:33:01 -472.079773 38.7713 BFGS: 196 10:33:01 -472.995729 39.1984 BFGS: 197 10:33:01 -473.900748 39.6262 BFGS: 198 10:33:01 -474.806911 40.0287 BFGS: 199 10:33:01 -475.735144 40.4250 BFGS: 200 10:33:01 -476.701114 40.8011 BFGS: 201 10:33:01 -477.724544 41.1623 BFGS: 202 10:33:01 -478.827627 41.5169 BFGS: 203 10:33:01 -480.030765 41.8456 BFGS: 204 10:33:01 -481.362729 42.1635 BFGS: 205 10:33:01 -482.846786 42.4528 BFGS: 206 10:33:01 -484.518553 42.7124 BFGS: 207 10:33:01 -486.397382 42.9531 BFGS: 208 10:33:01 -488.493171 43.1480 BFGS: 209 10:33:01 -490.800594 43.2924 BFGS: 210 10:33:01 -493.290840 43.3829 BFGS: 211 10:33:01 -495.911255 43.4128 BFGS: 212 10:33:02 -498.606653 43.3713 BFGS: 213 10:33:02 -501.362453 43.2031 BFGS: 214 10:33:02 -504.237774 42.8426 BFGS: 215 10:33:02 -507.262828 42.3072 BFGS: 216 10:33:02 -510.451230 41.5682 BFGS: 217 10:33:02 -513.787412 40.6078 BFGS: 218 10:33:02 -517.305636 39.4149 BFGS: 219 10:33:02 -520.855767 38.0576 BFGS: 220 10:33:02 -524.136204 36.4688 BFGS: 221 10:33:02 -527.592968 34.6510 BFGS: 222 10:33:02 -531.096214 32.6056 BFGS: 223 10:33:02 -534.515900 30.3222 BFGS: 224 10:33:02 -537.846611 27.9555 BFGS: 225 10:33:02 -540.968981 25.5696 BFGS: 226 10:33:02 -543.818047 23.2820 BFGS: 227 10:33:02 -546.359862 21.3186 BFGS: 228 10:33:02 -548.653084 20.8950 BFGS: 229 10:33:02 -550.645143 20.2766 BFGS: 230 10:33:03 -552.386608 19.5034 BFGS: 231 10:33:03 -553.960211 18.5920 BFGS: 232 10:33:03 -555.408418 17.5485 BFGS: 233 10:33:03 -556.752358 16.3783 BFGS: 234 10:33:03 -558.005597 15.0868 BFGS: 235 10:33:03 -559.180567 13.6919 BFGS: 236 10:33:03 -560.133805 12.4511 BFGS: 237 10:33:03 -560.942353 11.3779 BFGS: 238 10:33:03 -561.660985 10.4421 BFGS: 239 10:33:03 -562.322541 9.9145 BFGS: 240 10:33:03 -562.949293 9.9192 BFGS: 241 10:33:03 -563.553070 9.9249 BFGS: 242 10:33:03 -564.144024 9.9325 BFGS: 243 10:33:03 -564.725654 9.9475 BFGS: 244 10:33:03 -565.304776 9.9622 BFGS: 245 10:33:03 -565.880169 9.9765 BFGS: 246 10:33:03 -566.456846 9.9949 BFGS: 247 10:33:04 -567.022641 10.0305 BFGS: 248 10:33:04 -567.603289 10.0642 BFGS: 249 10:33:04 -568.211457 10.1403 BFGS: 250 10:33:04 -568.834374 10.3098 BFGS: 251 10:33:04 -569.477517 10.4850 BFGS: 252 10:33:04 -570.142567 10.6646 BFGS: 253 10:33:04 -570.831511 10.8484 BFGS: 254 10:33:04 -571.546453 11.0329 BFGS: 255 10:33:04 -572.288375 11.2204 BFGS: 256 10:33:04 -573.058459 11.4095 BFGS: 257 10:33:04 -573.858049 11.6004 BFGS: 258 10:33:04 -574.688852 11.7995 BFGS: 259 10:33:04 -575.552910 11.9943 BFGS: 260 10:33:04 -576.449293 12.1908 BFGS: 261 10:33:04 -577.379820 12.3895 BFGS: 262 10:33:04 -578.345510 12.5907 BFGS: 263 10:33:05 -579.347513 12.7947 BFGS: 264 10:33:05 -580.387477 13.0031 BFGS: 265 10:33:05 -581.466660 13.2126 BFGS: 266 10:33:05 -582.585256 13.4386 BFGS: 267 10:33:05 -583.744328 13.6549 BFGS: 268 10:33:05 -584.944483 13.8743 BFGS: 269 10:33:05 -586.185695 14.0967 BFGS: 270 10:33:05 -587.468481 14.3222 BFGS: 271 10:33:05 -588.793112 14.5505 BFGS: 272 10:33:05 -590.159677 14.7815 BFGS: 273 10:33:05 -591.568049 15.0149 BFGS: 274 10:33:06 -593.017964 15.2516 BFGS: 275 10:33:06 -594.509557 15.5002 BFGS: 276 10:33:06 -596.040170 15.7383 BFGS: 277 10:33:06 -597.610307 15.9830 BFGS: 278 10:33:06 -599.217100 16.2239 BFGS: 279 10:33:06 -600.859948 16.4640 BFGS: 280 10:33:06 -602.536438 16.7036 BFGS: 281 10:33:06 -604.244252 16.9419 BFGS: 282 10:33:06 -605.981113 17.1826 BFGS: 283 10:33:07 -607.745249 17.4172 BFGS: 284 10:33:07 -609.533465 17.6478 BFGS: 285 10:33:07 -611.342116 17.8805 BFGS: 286 10:33:07 -613.168754 18.1033 BFGS: 287 10:33:07 -614.942380 18.3214 BFGS: 288 10:33:07 -616.666350 18.5194 BFGS: 289 10:33:07 -618.345867 18.7104 BFGS: 290 10:33:07 -619.984710 18.8882 BFGS: 291 10:33:08 -621.585669 19.0564 BFGS: 292 10:33:08 -623.152960 19.2157 BFGS: 293 10:33:08 -624.688558 19.3663 BFGS: 294 10:33:08 -626.195301 19.5088 BFGS: 295 10:33:08 -627.676211 19.6475 BFGS: 296 10:33:08 -629.134652 19.7746 BFGS: 297 10:33:08 -630.571898 19.8947 BFGS: 298 10:33:09 -631.990654 20.0099 BFGS: 299 10:33:09 -633.395123 20.1168 BFGS: 300 10:33:09 -634.784624 20.2167 BFGS: 301 10:33:09 -636.160783 20.3096 BFGS: 302 10:33:09 -637.529626 20.3954 BFGS: 303 10:33:09 -638.899554 20.4746 BFGS: 304 10:33:09 -640.278359 20.5463 BFGS: 305 10:33:10 -641.674069 20.6199 BFGS: 306 10:33:10 -643.096019 20.6780 BFGS: 307 10:33:10 -644.552405 20.7245 BFGS: 308 10:33:10 -646.054134 20.7602 BFGS: 309 10:33:10 -647.616235 20.7904 BFGS: 310 10:33:10 -649.218618 20.7966 BFGS: 311 10:33:10 -650.813099 20.7837 BFGS: 312 10:33:11 -652.399534 20.7573 BFGS: 313 10:33:11 -653.974689 20.7058 BFGS: 314 10:33:11 -655.536657 20.6284 BFGS: 315 10:33:11 -657.080856 20.5223 BFGS: 316 10:33:11 -658.600430 20.3906 BFGS: 317 10:33:11 -660.089660 20.2337 BFGS: 318 10:33:11 -661.542696 20.0529 BFGS: 319 10:33:11 -662.955137 19.8536 BFGS: 320 10:33:12 -664.323962 19.6412 BFGS: 321 10:33:12 -665.649282 19.4058 BFGS: 322 10:33:12 -666.931964 19.1597 BFGS: 323 10:33:12 -668.174831 18.9050 BFGS: 324 10:33:12 -669.381253 18.7957 BFGS: 325 10:33:12 -670.555745 18.8408 BFGS: 326 10:33:12 -671.700502 18.8986 BFGS: 327 10:33:12 -672.822663 18.9607 BFGS: 328 10:33:12 -673.924105 19.0278 BFGS: 329 10:33:12 -675.007668 19.1036 BFGS: 330 10:33:12 -676.075897 19.1902 BFGS: 331 10:33:12 -677.131460 19.2805 BFGS: 332 10:33:12 -678.175551 19.3804 BFGS: 333 10:33:12 -679.208760 19.4846 BFGS: 334 10:33:12 -680.233433 19.5958 BFGS: 335 10:33:13 -681.248569 19.7122 BFGS: 336 10:33:13 -682.257536 19.8285 BFGS: 337 10:33:13 -683.258351 19.9531 BFGS: 338 10:33:13 -684.252586 20.0816 BFGS: 339 10:33:13 -685.239295 20.2139 BFGS: 340 10:33:13 -686.218800 20.3498 BFGS: 341 10:33:13 -687.191476 20.4868 BFGS: 342 10:33:13 -688.155974 20.6288 BFGS: 343 10:33:13 -689.113134 20.7747 BFGS: 344 10:33:13 -690.062096 20.9230 BFGS: 345 10:33:13 -691.003020 21.0724 BFGS: 346 10:33:13 -691.935688 21.2237 BFGS: 347 10:33:14 -692.859067 21.3803 BFGS: 348 10:33:14 -693.773201 21.5398 BFGS: 349 10:33:14 -694.677543 21.7032 BFGS: 350 10:33:14 -695.572324 21.8687 BFGS: 351 10:33:14 -696.456552 22.0393 BFGS: 352 10:33:14 -697.331249 22.2103 BFGS: 353 10:33:14 -698.195233 22.3896 BFGS: 354 10:33:14 -699.048792 22.5661 BFGS: 355 10:33:14 -699.891947 22.7462 BFGS: 356 10:33:14 -700.724730 22.9289 BFGS: 357 10:33:14 -701.547491 23.1149 BFGS: 358 10:33:14 -702.361122 23.3037 BFGS: 359 10:33:15 -703.164932 23.4993 BFGS: 360 10:33:15 -703.960496 23.6964 BFGS: 361 10:33:15 -704.748223 23.8972 BFGS: 362 10:33:15 -705.529019 24.1024 BFGS: 363 10:33:15 -706.304117 24.3120 BFGS: 364 10:33:15 -707.074309 24.5267 BFGS: 365 10:33:15 -707.841156 24.7492 BFGS: 366 10:33:15 -708.606514 24.9736 BFGS: 367 10:33:15 -709.372275 25.2012 BFGS: 368 10:33:15 -710.139317 25.4396 BFGS: 369 10:33:15 -710.908868 25.6798 BFGS: 370 10:33:16 -711.684311 25.9263 BFGS: 371 10:33:16 -712.467244 26.1761 BFGS: 372 10:33:16 -713.259923 26.4291 BFGS: 373 10:33:16 -714.064032 26.6876 BFGS: 374 10:33:16 -714.882266 26.9484 BFGS: 375 10:33:16 -715.716461 27.2101 BFGS: 376 10:33:16 -716.569002 27.4714 BFGS: 377 10:33:16 -717.442181 27.7278 BFGS: 378 10:33:16 -718.337080 27.9810 BFGS: 379 10:33:16 -719.256560 28.2332 BFGS: 380 10:33:16 -720.201514 28.4670 BFGS: 381 10:33:16 -721.174495 28.6995 BFGS: 382 10:33:17 -722.176274 28.9044 BFGS: 383 10:33:17 -723.180255 29.0817 BFGS: 384 10:33:17 -724.170734 29.2303 BFGS: 385 10:33:17 -725.149246 29.3462 BFGS: 386 10:33:17 -726.116905 29.4281 BFGS: 387 10:33:17 -727.075553 29.4765 BFGS: 388 10:33:17 -728.026220 29.4937 BFGS: 389 10:33:17 -728.969531 29.4764 BFGS: 390 10:33:17 -729.906153 29.4277 BFGS: 391 10:33:17 -730.836181 29.3427 BFGS: 392 10:33:17 -731.760669 29.2261 BFGS: 393 10:33:17 -732.679957 29.0773 BFGS: 394 10:33:18 -733.594501 28.8975 BFGS: 395 10:33:18 -734.504653 28.6877 BFGS: 396 10:33:18 -735.410748 28.4489 BFGS: 397 10:33:18 -736.313186 28.1836 BFGS: 398 10:33:18 -737.212022 27.8894 BFGS: 399 10:33:18 -738.107086 27.5697 BFGS: 400 10:33:18 -738.999357 27.2273 BFGS: 401 10:33:18 -739.888963 26.8629 BFGS: 402 10:33:18 -740.776116 26.4755 BFGS: 403 10:33:18 -741.660048 26.0712 BFGS: 404 10:33:18 -742.542460 25.6468 BFGS: 405 10:33:18 -743.421866 25.2099 BFGS: 406 10:33:19 -744.299087 25.4047 BFGS: 407 10:33:19 -745.174557 25.7259 BFGS: 408 10:33:19 -746.043064 26.0333 BFGS: 409 10:33:19 -746.904439 26.3207 BFGS: 410 10:33:19 -747.758603 26.5999 BFGS: 411 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-1308.036755 12.6261 BFGS: 1808 10:37:43 -1308.328956 12.5163 BFGS: 1809 10:37:43 -1308.568262 12.4175 BFGS: 1810 10:37:43 -1308.773287 12.3219 BFGS: 1811 10:37:44 -1308.955787 12.2341 BFGS: 1812 10:37:44 -1309.121616 12.1501 BFGS: 1813 10:37:44 -1309.274622 12.0704 BFGS: 1814 10:37:44 -1309.417481 11.9942 BFGS: 1815 10:37:45 -1309.553154 11.9226 BFGS: 1816 10:37:45 -1309.681540 11.8530 BFGS: 1817 10:37:45 -1309.804023 11.7850 BFGS: 1818 10:37:45 -1309.921521 11.7195 BFGS: 1819 10:37:46 -1310.033509 11.6577 BFGS: 1820 10:37:46 -1310.142359 11.5977 BFGS: 1821 10:37:46 -1310.248116 11.5386 BFGS: 1822 10:37:46 -1310.351151 11.4815 BFGS: 1823 10:37:47 -1310.451712 11.4258 BFGS: 1824 10:37:47 -1310.550027 11.3715 BFGS: 1825 10:37:47 -1310.646290 11.3185 BFGS: 1826 10:37:48 -1310.740672 11.2668 BFGS: 1827 10:37:48 -1310.833321 11.2163 BFGS: 1828 10:37:48 -1310.924370 11.1670 BFGS: 1829 10:37:48 -1311.013933 11.1186 BFGS: 1830 10:37:49 -1311.102116 11.0714 BFGS: 1831 10:37:49 -1311.189010 11.0251 BFGS: 1832 10:37:49 -1311.274699 10.9797 BFGS: 1833 10:37:49 -1311.359260 10.9352 BFGS: 1834 10:37:50 -1311.442761 10.8915 BFGS: 1835 10:37:50 -1311.525266 10.8487 BFGS: 1836 10:37:50 -1311.606833 10.8067 BFGS: 1837 10:37:50 -1311.687517 10.7653 BFGS: 1838 10:37:51 -1311.767372 10.7259 BFGS: 1839 10:37:51 -1311.845639 10.6919 BFGS: 1840 10:37:51 -1311.923444 10.6491 BFGS: 1841 10:37:51 -1312.000730 10.6107 BFGS: 1842 10:37:52 -1312.077491 10.5722 BFGS: 1843 10:37:52 -1312.153699 10.5347 BFGS: 1844 10:37:52 -1312.229374 10.4977 BFGS: 1845 10:37:52 -1312.304525 10.4613 BFGS: 1846 10:37:53 -1312.379182 10.4277 BFGS: 1847 10:37:53 -1312.452751 10.3906 BFGS: 1848 10:37:53 -1312.525135 10.3561 BFGS: 1849 10:37:53 -1312.597504 10.3220 BFGS: 1850 10:37:54 -1312.669673 10.2885 BFGS: 1851 10:37:54 -1312.741676 10.2553 BFGS: 1852 10:37:54 -1312.813457 10.2223 BFGS: 1853 10:37:55 -1312.885006 10.1896 BFGS: 1854 10:37:55 -1312.955846 10.1545 BFGS: 1855 10:37:55 -1313.026121 10.1252 BFGS: 1856 10:37:55 -1313.096638 10.0931 BFGS: 1857 10:37:56 -1313.166889 10.0621 BFGS: 1858 10:37:56 -1313.237057 10.0308 BFGS: 1859 10:37:56 -1313.307036 9.9999 BFGS: 1860 10:37:57 -1313.376870 9.9690 BFGS: 1861 10:37:57 -1313.446732 9.9384 BFGS: 1862 10:37:57 -1313.516159 9.9120 BFGS: 1863 10:37:57 -1313.584530 9.8805 BFGS: 1864 10:37:58 -1313.653045 9.8512 BFGS: 1865 10:37:58 -1313.721572 9.8216 BFGS: 1866 10:37:58 -1313.790143 9.7923 BFGS: 1867 10:37:59 -1313.858713 9.7629 BFGS: 1868 10:37:59 -1313.927265 9.7336 BFGS: 1869 10:37:59 -1313.995787 9.7043 BFGS: 1870 10:37:59 -1314.064270 9.6751 BFGS: 1871 10:38:00 -1314.132711 9.6459 BFGS: 1872 10:38:00 -1314.201110 9.6167 BFGS: 1873 10:38:00 -1314.269470 9.5876 BFGS: 1874 10:38:01 -1314.337793 9.5585 BFGS: 1875 10:38:01 -1314.406085 9.5294 BFGS: 1876 10:38:01 -1314.474350 9.5004 BFGS: 1877 10:38:01 -1314.542598 9.4714 BFGS: 1878 10:38:02 -1314.611700 9.4425 BFGS: 1879 10:38:02 -1314.678048 9.4131 BFGS: 1880 10:38:02 -1314.746597 9.3847 BFGS: 1881 10:38:02 -1314.813817 9.3557 BFGS: 1882 10:38:03 -1314.882208 9.3272 BFGS: 1883 10:38:03 -1314.949903 9.2982 BFGS: 1884 10:38:03 -1315.018275 9.2694 BFGS: 1885 10:38:03 -1315.086246 9.2403 BFGS: 1886 10:38:04 -1315.154658 9.2113 BFGS: 1887 10:38:04 -1315.222816 9.1820 BFGS: 1888 10:38:04 -1315.291299 9.1527 BFGS: 1889 10:38:04 -1315.359606 9.1233 BFGS: 1890 10:38:05 -1315.428181 9.0938 BFGS: 1891 10:38:05 -1315.496622 9.0641 BFGS: 1892 10:38:05 -1315.565307 9.0343 BFGS: 1893 10:38:05 -1315.633879 9.0044 BFGS: 1894 10:38:06 -1315.702692 8.9744 BFGS: 1895 10:38:06 -1315.771403 8.9441 BFGS: 1896 10:38:06 -1315.840223 8.9203 BFGS: 1897 10:38:06 -1315.908714 8.8870 BFGS: 1898 10:38:07 -1315.977871 8.8573 BFGS: 1899 10:38:07 -1316.046627 8.8257 BFGS: 1900 10:38:07 -1316.116108 8.7948 BFGS: 1901 10:38:08 -1316.184983 8.7632 BFGS: 1902 10:38:08 -1316.253312 8.7332 BFGS: 1903 10:38:08 -1316.323477 8.7022 BFGS: 1904 10:38:08 -1316.391806 8.6698 BFGS: 1905 10:38:09 -1316.462801 8.6384 BFGS: 1906 10:38:09 -1316.530693 8.6050 BFGS: 1907 10:38:09 -1316.602776 8.5737 BFGS: 1908 10:38:09 -1316.669975 8.5394 BFGS: 1909 10:38:10 -1316.743154 8.5081 BFGS: 1910 10:38:10 -1316.810007 8.4729 BFGS: 1911 10:38:10 -1316.883376 8.4412 BFGS: 1912 10:38:10 -1316.950826 8.4057 BFGS: 1913 10:38:11 -1317.023483 8.3730 BFGS: 1914 10:38:11 -1317.091925 8.3374 BFGS: 1915 10:38:11 -1317.163891 8.3036 BFGS: 1916 10:38:11 -1317.233138 8.2679 BFGS: 1917 10:38:12 -1317.304730 8.2332 BFGS: 1918 10:38:12 -1317.374529 8.1971 BFGS: 1919 10:38:12 -1317.445310 8.1667 BFGS: 1920 10:38:13 -1317.515963 8.1279 BFGS: 1921 10:38:13 -1317.586848 8.1175 BFGS: 1922 10:38:13 -1317.657748 8.1112 BFGS: 1923 10:38:13 -1317.728833 8.1049 BFGS: 1924 10:38:14 -1317.799928 8.0986 BFGS: 1925 10:38:14 -1317.871187 8.0924 BFGS: 1926 10:38:14 -1317.942443 8.0861 BFGS: 1927 10:38:14 -1318.013856 8.0799 BFGS: 1928 10:38:15 -1318.085260 8.0736 BFGS: 1929 10:38:15 -1318.154831 8.0682 BFGS: 1930 10:38:15 -1318.227750 8.0625 BFGS: 1931 10:38:15 -1318.297364 8.0558 BFGS: 1932 10:38:16 -1318.370940 8.0502 BFGS: 1933 10:38:16 -1318.440446 8.0435 BFGS: 1934 10:38:16 -1318.514520 8.0379 BFGS: 1935 10:38:16 -1318.583938 8.0312 BFGS: 1936 10:38:17 -1318.658279 8.0257 BFGS: 1937 10:38:17 -1318.727761 8.0190 BFGS: 1938 10:38:17 -1318.802083 8.0136 BFGS: 1939 10:38:17 -1318.871799 8.0069 BFGS: 1940 10:38:18 -1318.945896 8.0015 BFGS: 1941 10:38:18 -1319.015923 7.9949 BFGS: 1942 10:38:18 -1319.089729 7.9894 BFGS: 1943 10:38:18 -1319.160042 7.9830 BFGS: 1944 10:38:19 -1319.233578 7.9774 BFGS: 1945 10:38:19 -1319.304099 7.9711 BFGS: 1946 10:38:19 -1319.377421 7.9656 BFGS: 1947 10:38:19 -1319.448053 7.9594 BFGS: 1948 10:38:20 -1319.521216 7.9539 BFGS: 1949 10:38:20 -1319.591865 7.9477 BFGS: 1950 10:38:20 -1319.664915 7.9423 BFGS: 1951 10:38:21 -1319.735492 7.9362 BFGS: 1952 10:38:21 -1319.808469 7.9308 BFGS: 1953 10:38:21 -1319.878882 7.9248 BFGS: 1954 10:38:21 -1319.951824 7.9196 BFGS: 1955 10:38:22 -1320.021979 7.9136 BFGS: 1956 10:38:22 -1320.094928 7.9085 BFGS: 1957 10:38:22 -1320.164724 7.9025 BFGS: 1958 10:38:23 -1320.237721 7.8976 BFGS: 1959 10:38:23 -1320.307063 7.8917 BFGS: 1960 10:38:23 -1320.380134 7.8869 BFGS: 1961 10:38:23 -1320.448947 7.8810 BFGS: 1962 10:38:24 -1320.522072 7.8764 BFGS: 1963 10:38:24 -1320.590345 7.8706 BFGS: 1964 10:38:24 -1320.663409 7.8662 BFGS: 1965 10:38:24 -1320.731783 7.8605 BFGS: 1966 10:38:25 -1320.803945 7.8560 BFGS: 1967 10:38:25 -1320.871995 7.8505 BFGS: 1968 10:38:25 -1320.943858 7.8463 BFGS: 1969 10:38:25 -1321.011379 7.8410 BFGS: 1970 10:38:26 -1321.082887 7.8370 BFGS: 1971 10:38:26 -1321.149886 7.8318 BFGS: 1972 10:38:26 -1321.222427 7.8313 BFGS: 1973 10:38:26 -1321.287573 7.8257 BFGS: 1974 10:38:27 -1321.358537 7.8224 BFGS: 1975 10:38:27 -1321.423951 7.8177 BFGS: 1976 10:38:27 -1321.493705 7.8142 BFGS: 1977 10:38:27 -1321.559270 7.8099 BFGS: 1978 10:38:28 -1321.627939 7.8064 BFGS: 1979 10:38:28 -1321.694556 7.8054 BFGS: 1980 10:38:28 -1321.760873 7.8014 BFGS: 1981 10:38:29 -1321.826589 7.7982 BFGS: 1982 10:38:29 -1321.892341 7.7948 BFGS: 1983 10:38:29 -1321.957474 7.7917 BFGS: 1984 10:38:29 -1322.022573 7.7887 BFGS: 1985 10:38:30 -1322.087009 7.7858 BFGS: 1986 10:38:30 -1322.151363 7.7831 BFGS: 1987 10:38:30 -1322.214996 7.7804 BFGS: 1988 10:38:31 -1322.278528 7.7780 BFGS: 1989 10:38:31 -1322.341258 7.7757 BFGS: 1990 10:38:31 -1322.403905 7.7737 BFGS: 1991 10:38:32 -1322.465635 7.7717 BFGS: 1992 10:38:32 -1322.527349 7.7700 BFGS: 1993 10:38:32 -1322.587973 7.7689 BFGS: 1994 10:38:32 -1322.649541 7.7698 BFGS: 1995 10:38:33 -1322.707132 7.7676 BFGS: 1996 10:38:33 -1322.768591 7.7676 BFGS: 1997 10:38:33 -1322.824462 7.7662 BFGS: 1998 10:38:34 -1322.885588 7.7667 BFGS: 1999 10:38:34 -1322.939748 7.7655 BFGS: 2000 10:38:34 -1322.999959 7.7666 BFGS: 2001 10:38:35 -1323.052866 7.7659 BFGS: 2002 10:38:35 -1323.111276 7.7673 BFGS: 2003 10:38:35 -1323.163365 7.7673 BFGS: 2004 10:38:36 -1323.219522 7.7690 BFGS: 2005 10:38:36 -1323.270807 7.7697 BFGS: 2006 10:38:36 -1323.324742 7.7719 BFGS: 2007 10:38:36 -1323.374987 7.7733 BFGS: 2008 10:38:37 -1323.426843 7.7759 BFGS: 2009 10:38:37 -1323.475786 7.7780 BFGS: 2010 10:38:37 -1323.525658 7.7812 BFGS: 2011 10:38:38 -1323.573119 7.7840 BFGS: 2012 10:38:38 -1323.621452 7.7896 BFGS: 2013 10:38:38 -1323.666657 7.7924 BFGS: 2014 10:38:39 -1323.712862 7.7974 BFGS: 2015 10:38:39 -1323.756377 7.8014 BFGS: 2016 10:38:39 -1323.800578 7.8068 BFGS: 2017 10:38:39 -1323.841246 7.8119 BFGS: 2018 10:38:40 -1323.884093 7.8176 BFGS: 2019 10:38:40 -1323.923034 7.8232 BFGS: 2020 10:38:40 -1323.963593 7.8302 BFGS: 2021 10:38:41 -1324.000582 7.8364 BFGS: 2022 10:38:41 -1324.038762 7.8443 BFGS: 2023 10:38:41 -1324.073646 7.8513 BFGS: 2024 10:38:41 -1324.109374 7.8601 BFGS: 2025 10:38:42 -1324.142010 7.8679 BFGS: 2026 10:38:42 -1324.175218 7.8777 BFGS: 2027 10:38:42 -1324.205471 7.8864 BFGS: 2028 10:38:43 -1324.236092 7.8971 BFGS: 2029 10:38:43 -1324.263838 7.9067 BFGS: 2030 10:38:43 -1324.291801 7.9184 BFGS: 2031 10:38:43 -1324.316923 7.9289 BFGS: 2032 10:38:44 -1324.342156 7.9417 BFGS: 2033 10:38:44 -1324.364550 7.9531 BFGS: 2034 10:38:44 -1324.386978 7.9670 BFGS: 2035 10:38:45 -1324.406555 7.9792 BFGS: 2036 10:38:45 -1324.426110 7.9943 BFGS: 2037 10:38:45 -1324.443036 8.0081 BFGS: 2038 10:38:46 -1324.459183 8.0226 BFGS: 2039 10:38:46 -1324.473390 8.0377 BFGS: 2040 10:38:46 -1324.486568 8.0539 BFGS: 2041 10:38:47 -1324.497785 8.0696 BFGS: 2042 10:38:47 -1324.508052 8.0874 BFGS: 2043 10:38:47 -1324.516451 8.1058 BFGS: 2044 10:38:47 -1324.523611 8.1236 BFGS: 2045 10:38:48 -1324.529071 8.1418 BFGS: 2046 10:38:48 -1324.533505 8.1620 BFGS: 2047 10:38:48 -1324.536345 8.1797 BFGS: 2048 10:38:49 -1324.538485 8.2041 BFGS: 2049 10:38:49 -1324.539406 8.2175 BFGS: 2050 10:38:49 -1324.539748 8.2362 BFGS: 2051 10:38:49 -1324.539918 8.2418 BFGS: 2052 10:38:50 -1324.540677 8.2828 BFGS: 2053 10:38:50 -1324.541089 8.3029 BFGS: 2054 10:38:50 -1324.541364 8.3168 BFGS: 2055 10:38:51 -1324.541470 8.3094 BFGS: 2056 10:38:51 -1324.541603 8.3034 BFGS: 2057 10:38:51 -1324.541843 8.2913 BFGS: 2058 10:38:52 -1324.542306 8.2842 BFGS: 2059 10:38:52 -1324.542955 8.2856 BFGS: 2060 10:38:52 -1324.544686 8.3097 BFGS: 2061 10:38:52 -1324.547531 8.3546 BFGS: 2062 10:38:53 -1324.554559 8.4486 BFGS: 2063 10:38:53 -1324.571110 8.6118 BFGS: 2064 10:38:53 -1324.597930 8.7750 BFGS: 2065 10:38:53 -1324.639261 8.9309 BFGS: 2066 10:38:54 -1324.696138 9.0706 BFGS: 2067 10:38:54 -1324.769689 9.1910 BFGS: 2068 10:38:54 -1324.859249 9.2892 BFGS: 2069 10:38:55 -1324.964665 9.3629 BFGS: 2070 10:38:55 -1325.084405 9.4129 BFGS: 2071 10:38:55 -1325.219460 9.4381 BFGS: 2072 10:38:55 -1325.369135 9.4372 BFGS: 2073 10:38:56 -1325.534496 9.4080 BFGS: 2074 10:38:56 -1325.713637 9.3502 BFGS: 2075 10:38:56 -1325.907929 9.2649 BFGS: 2076 10:38:57 -1326.111833 9.1435 BFGS: 2077 10:38:57 -1326.336001 8.9836 BFGS: 2078 10:38:57 -1326.577310 8.7796 BFGS: 2079 10:38:58 -1326.835068 8.5261 BFGS: 2080 10:38:58 -1327.109986 8.2156 BFGS: 2081 10:38:58 -1327.393829 7.8448 BFGS: 2082 10:38:58 -1327.705278 7.3700 BFGS: 2083 10:38:59 -1328.040515 6.7597 BFGS: 2084 10:38:59 -1328.392015 5.9666 BFGS: 2085 10:38:59 -1328.763596 4.8346 BFGS: 2086 10:39:00 -1329.114962 2.9731 BFGS: 2087 10:39:00 -1329.219973 2.9107 BFGS: 2088 10:39:00 -1329.238738 2.8516 BFGS: 2089 10:39:01 -1329.271026 2.5491 BFGS: 2090 10:39:01 -1329.276214 2.3870 BFGS: 2091 10:39:01 -1329.276587 2.3660 BFGS: 2092 10:39:01 -1329.276837 2.3787 BFGS: 2093 10:39:02 -1329.276941 2.3798 BFGS: 2094 10:39:02 -1329.277044 2.3896 BFGS: 2095 10:39:02 -1329.277059 2.3904 BFGS: 2096 10:39:02 -1329.277066 2.3907 BFGS: 2097 10:39:03 -1329.277068 2.3902 BFGS: 2098 10:39:03 -1329.277070 2.3895 BFGS: 2099 10:39:03 -1329.277071 2.3892 BFGS: 2100 10:39:03 -1329.277078 2.3879 BFGS: 2101 10:39:04 -1329.277091 2.3862 BFGS: 2102 10:39:04 -1329.277130 2.3832 BFGS: 2103 10:39:04 -1329.277226 2.3783 BFGS: 2104 10:39:04 -1329.277482 2.3699 BFGS: 2105 10:39:05 -1329.278149 2.3552 BFGS: 2106 10:39:05 -1329.279892 2.3285 BFGS: 2107 10:39:05 -1329.284419 2.2777 BFGS: 2108 10:39:06 -1329.296043 2.1772 BFGS: 2109 10:39:06 -1329.324924 1.9733 BFGS: 2110 10:39:06 -1329.391151 1.6416 BFGS: 2111 10:39:06 -1329.517405 2.2573 BFGS: 2112 10:39:07 -1329.680181 2.1326 BFGS: 2113 10:39:07 -1329.779504 1.0931 BFGS: 2114 10:39:07 -1329.801930 0.2207 BFGS: 2115 10:39:07 -1329.803717 0.0335 BFGS: 2116 10:39:08 -1329.803774 0.0092 BFGS: 2117 10:39:08 -1329.803776 0.0016 BFGS: 2118 10:39:08 -1329.803776 0.0003 BFGS: 2119 10:39:08 -1329.803776 0.0001 BFGS: 2120 10:39:09 -1329.803776 0.0000 BFGS: 2121 10:39:09 -1329.803776 0.0000 BFGS: 2122 10:39:09 -1329.803776 0.0000 BFGS: 2123 10:39:10 -1329.803776 0.0000 BFGS: 2124 10:39:10 -1329.803776 0.0000 BFGS: 2125 10:39:10 -1329.803776 0.0000 BFGS: 2126 10:39:10 -1329.803776 0.0000 Minimization converged after 2126 steps. Maximum force component: 5.889827310912619e-09 eV/Angstrom Maximum stress component: 2.4191495533275826e-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', 'O', 'O', 'O', 'O'] basis = [[7.06024159e-01 5.00000000e-01 3.16122234e-01] [2.93975841e-01 5.00000000e-01 1.83877766e-01] [2.06024159e-01 1.00000000e+00 3.16122234e-01] [7.93975841e-01 1.00000000e+00 1.83877766e-01] [2.93975841e-01 5.00000000e-01 6.83877766e-01] [7.06024159e-01 5.00000000e-01 8.16122234e-01] [7.93975841e-01 2.51110244e-12 6.83877766e-01] [2.06024159e-01 2.51065835e-12 8.16122234e-01] [1.00000000e+00 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.00000000e+00 2.49755772e-12 7.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [6.42613229e-01 1.00000000e+00 3.48465337e-01] [3.57386771e-01 1.00000000e+00 1.51534663e-01] [1.42613229e-01 5.00000000e-01 3.48465337e-01] [8.57386771e-01 5.00000000e-01 1.51534663e-01] [3.57386771e-01 8.52429238e-13 6.51534663e-01] [6.42613229e-01 8.52873328e-13 8.48465337e-01] [8.57386771e-01 5.00000000e-01 6.51534663e-01] [1.42613229e-01 5.00000000e-01 8.48465337e-01] [9.42363519e-01 1.20414789e-12 5.62851196e-01] [5.76364807e-02 1.20392585e-12 9.37148804e-01] [4.42363519e-01 5.00000000e-01 5.62851196e-01] [5.57636481e-01 5.00000000e-01 9.37148804e-01] [5.76364807e-02 1.00000000e+00 4.37148804e-01] [9.42363519e-01 1.00000000e+00 6.28511957e-02] [5.57636481e-01 5.00000000e-01 4.37148804e-01] [4.42363519e-01 5.00000000e-01 6.28511957e-02] [6.34700824e-01 2.56483723e-12 1.06493833e-01] [3.65299176e-01 2.56572541e-12 3.93506167e-01] [1.34700824e-01 5.00000000e-01 1.06493833e-01] [8.65299176e-01 5.00000000e-01 3.93506167e-01] [3.65299176e-01 1.00000000e+00 8.93506167e-01] [6.34700824e-01 1.00000000e+00 6.06493833e-01] [8.65299176e-01 5.00000000e-01 8.93506167e-01] [1.34700824e-01 5.00000000e-01 6.06493833e-01]] cellpar = Cell([[15.363589973674365, -4.4995078026450026e-17, 3.722431882726169], [1.2489251420314342e-17, 1.97447390179097, 3.656123938392726e-18], [-11.406035789969735, 2.5447468980796766e-17, 0.15044420976935885]]) forces = [[-4.44779071e-09 5.88982731e-09 -2.85720186e-09] [ 4.44779071e-09 5.88982731e-09 2.85720186e-09] [-4.44779071e-09 5.88982731e-09 -2.85720186e-09] [ 4.44779071e-09 5.88982731e-09 2.85720186e-09] [ 4.44779071e-09 -5.88982731e-09 2.85720186e-09] [-4.44779071e-09 -5.88982731e-09 -2.85720186e-09] [ 4.44779071e-09 -5.88982731e-09 2.85720186e-09] [-4.44779071e-09 -5.88982731e-09 -2.85720186e-09] [ 3.67241825e-26 5.37853334e-09 1.03200832e-26] [ 3.67241825e-26 5.37853334e-09 1.03200832e-26] [-3.55724672e-26 -5.37853334e-09 -1.03352742e-26] [-3.55724672e-26 -5.37853334e-09 -1.03352742e-26] [ 1.79312475e-09 3.37873054e-10 -9.36594625e-11] [-1.79312475e-09 3.37873054e-10 9.36594625e-11] [ 1.79312475e-09 3.37873054e-10 -9.36594625e-11] [-1.79312475e-09 3.37873054e-10 9.36594625e-11] [-1.79312475e-09 -3.37873054e-10 9.36594625e-11] [ 1.79312475e-09 -3.37873054e-10 -9.36594625e-11] [-1.79312475e-09 -3.37873054e-10 9.36594625e-11] [ 1.79312475e-09 -3.37873054e-10 -9.36594625e-11] [ 2.86001150e-09 -1.42796451e-09 1.90311958e-09] [-2.86001150e-09 -1.42796451e-09 -1.90311958e-09] [ 2.86001150e-09 -1.42796451e-09 1.90311958e-09] [-2.86001150e-09 -1.42796451e-09 -1.90311958e-09] [-2.86001150e-09 1.42796451e-09 -1.90311958e-09] [ 2.86001150e-09 1.42796451e-09 1.90311958e-09] [-2.86001150e-09 1.42796451e-09 -1.90311958e-09] [ 2.86001150e-09 1.42796451e-09 1.90311958e-09] [ 3.20337891e-09 -2.39365622e-09 -2.55918327e-09] [-3.20337891e-09 -2.39365622e-09 2.55918327e-09] [ 3.20337891e-09 -2.39365622e-09 -2.55918327e-09] [-3.20337891e-09 -2.39365622e-09 2.55918327e-09] [-3.20337891e-09 2.39365622e-09 2.55918327e-09] [ 3.20337891e-09 2.39365622e-09 -2.55918327e-09] [-3.20337891e-09 2.39365622e-09 2.55918327e-09] [ 3.20337891e-09 2.39365622e-09 -2.55918327e-09]] stress = [ 7.86088186e-11 2.41914955e-10 9.28967334e-11 1.12206554e-27 -1.88257158e-10 -2.59051344e-28] energy per atom = -36.93899377391738 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B7_mC36_15_f_e3f, while relaxed is A2B7_mC18_12_i_a3i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.