element(s): ['Cs'] AFLOW prototype label: A_oC84_20_a10c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.5749', '0.70379917', '2.5858924', '0.64050137', '0.88315945', '0.2640993', '0.99714469', '0.62568402', '0.40130147', '0.95789746', '0.86195941', '0.50108168', '0.89513689', '0.37025586', '0.47174879', '0.90204897', '0.1221326', '0.68101137', '0.87459823', '0.10893955', '0.25383228', '0.89899753', '0.88955899', '0.74613331', '0.79649594', '0.12630936', '0.44706418', '0.78710069', '0.87541628', '0.20957831', '0.80556114', '0.63934341', '0.49960848', '0.80072349'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] representative atom coordinates = [[0.64050137 0. 0. ] [0.38315945 0.7640993 0.99714469] [0.12568402 0.90130147 0.95789746] [0.36195941 0.00108168 0.89513689] [0.87025586 0.97174879 0.90204897] [0.6221326 0.18101137 0.87459823] [0.60893955 0.75383228 0.89899753] [0.38955899 0.24613331 0.79649594] [0.62630936 0.94706418 0.78710069] [0.37541628 0.70957831 0.80556114] [0.13934341 0.99960848 0.80072349]] spacegroup = 20 cell = [[17.5749, 0, 0], [0, 12.3692, 0], [0, 0, 45.4468]] ========================================= Step Time Energy fmax BFGS: 0 13:04:25 -8.372304 0.598667 BFGS: 1 13:04:25 -8.387849 0.599508 BFGS: 2 13:04:25 -8.479049 0.604423 BFGS: 3 13:04:25 -8.570810 0.609334 BFGS: 4 13:04:26 -8.663136 0.614241 BFGS: 5 13:04:26 -8.756029 0.619144 BFGS: 6 13:04:26 -8.849491 0.624043 BFGS: 7 13:04:26 -8.943520 0.628935 BFGS: 8 13:04:26 -9.038118 0.633822 BFGS: 9 13:04:26 -9.133283 0.638702 BFGS: 10 13:04:26 -9.229013 0.643575 BFGS: 11 13:04:26 -9.325307 0.648440 BFGS: 12 13:04:27 -9.422162 0.653296 BFGS: 13 13:04:27 -9.519574 0.658144 BFGS: 14 13:04:27 -9.617541 0.662982 BFGS: 15 13:04:27 -9.716059 0.667809 BFGS: 16 13:04:27 -9.815123 0.672627 BFGS: 17 13:04:27 -9.914730 0.677432 BFGS: 18 13:04:27 -10.014875 0.682226 BFGS: 19 13:04:28 -10.115552 0.687008 BFGS: 20 13:04:28 -10.216757 0.691776 BFGS: 21 13:04:28 -10.318485 0.696531 BFGS: 22 13:04:28 -10.420731 0.701272 BFGS: 23 13:04:28 -10.523489 0.705999 BFGS: 24 13:04:28 -10.626753 0.710710 BFGS: 25 13:04:28 -10.730519 0.715406 BFGS: 26 13:04:29 -10.834780 0.720085 BFGS: 27 13:04:29 -10.939531 0.724747 BFGS: 28 13:04:29 -11.044766 0.729393 BFGS: 29 13:04:29 -11.150480 0.734021 BFGS: 30 13:04:29 -11.256666 0.738630 BFGS: 31 13:04:29 -11.363321 0.743221 BFGS: 32 13:04:29 -11.470436 0.747793 BFGS: 33 13:04:30 -11.578009 0.752345 BFGS: 34 13:04:30 -11.686032 0.756876 BFGS: 35 13:04:30 -11.794501 0.761388 BFGS: 36 13:04:30 -11.903410 0.765878 BFGS: 37 13:04:30 -12.012754 0.770347 BFGS: 38 13:04:30 -12.122529 0.774794 BFGS: 39 13:04:31 -12.232730 0.779219 BFGS: 40 13:04:31 -12.343351 0.783621 BFGS: 41 13:04:31 -12.454389 0.788000 BFGS: 42 13:04:31 -12.565839 0.792355 BFGS: 43 13:04:31 -12.677696 0.796687 BFGS: 44 13:04:31 -12.789957 0.800994 BFGS: 45 13:04:31 -12.902618 0.805277 BFGS: 46 13:04:31 -13.015676 0.809535 BFGS: 47 13:04:31 -13.129126 0.813767 BFGS: 48 13:04:32 -13.242965 0.817974 BFGS: 49 13:04:32 -13.357191 0.822154 BFGS: 50 13:04:32 -13.471808 0.826309 BFGS: 51 13:04:32 -13.586829 0.830436 BFGS: 52 13:04:32 -13.702267 0.834537 BFGS: 53 13:04:32 -13.818087 0.838610 BFGS: 54 13:04:32 -13.934286 0.842656 BFGS: 55 13:04:32 -14.050862 0.846674 BFGS: 56 13:04:32 -14.167813 0.850663 BFGS: 57 13:04:33 -14.285138 0.854624 BFGS: 58 13:04:33 -14.402836 0.858556 BFGS: 59 13:04:33 -14.520907 0.862458 BFGS: 60 13:04:33 -14.639349 0.866332 BFGS: 61 13:04:33 -14.758162 0.870175 BFGS: 62 13:04:33 -14.877346 0.873989 BFGS: 63 13:04:33 -14.996900 0.877772 BFGS: 64 13:04:33 -15.116824 0.881511 BFGS: 65 13:04:33 -15.237136 0.885498 BFGS: 66 13:04:33 -15.357829 0.889189 BFGS: 67 13:04:33 -15.478892 0.892863 BFGS: 68 13:04:34 -15.600332 0.896612 BFGS: 69 13:04:34 -15.722201 0.900335 BFGS: 70 13:04:34 -15.844447 0.903923 BFGS: 71 13:04:34 -15.967066 0.907476 BFGS: 72 13:04:34 -16.090060 0.910997 BFGS: 73 13:04:34 -16.213427 0.914486 BFGS: 74 13:04:35 -16.337168 0.917941 BFGS: 75 13:04:35 -16.461281 0.921364 BFGS: 76 13:04:35 -16.585767 0.924754 BFGS: 77 13:04:35 -16.710624 0.928111 BFGS: 78 13:04:35 -16.835852 0.931433 BFGS: 79 13:04:35 -16.961448 0.934722 BFGS: 80 13:04:35 -17.087412 0.937976 BFGS: 81 13:04:35 -17.213742 0.941196 BFGS: 82 13:04:35 -17.340435 0.944381 BFGS: 83 13:04:36 -17.467489 0.947530 BFGS: 84 13:04:36 -17.594901 0.950627 BFGS: 85 13:04:36 -17.722683 0.953971 BFGS: 86 13:04:36 -17.850829 0.957009 BFGS: 87 13:04:36 -17.979322 0.960026 BFGS: 88 13:04:36 -18.108160 0.963007 BFGS: 89 13:04:36 -18.237336 0.965952 BFGS: 90 13:04:36 -18.366847 0.968860 BFGS: 91 13:04:36 -18.496686 0.971730 BFGS: 92 13:04:37 -18.626848 0.974564 BFGS: 93 13:04:37 -18.757327 0.977360 BFGS: 94 13:04:37 -18.888117 0.980118 BFGS: 95 13:04:37 -19.019210 0.982839 BFGS: 96 13:04:37 -19.150599 0.985521 BFGS: 97 13:04:37 -19.282278 0.988165 BFGS: 98 13:04:37 -19.414238 0.990767 BFGS: 99 13:04:38 -19.546476 0.993432 BFGS: 100 13:04:38 -19.678989 0.995977 BFGS: 101 13:04:38 -19.811761 0.998469 BFGS: 102 13:04:38 -19.944781 1.000922 BFGS: 103 13:04:39 -20.078043 1.003336 BFGS: 104 13:04:39 -20.211537 1.005710 BFGS: 105 13:04:39 -20.345255 1.008045 BFGS: 106 13:04:39 -20.479188 1.010340 BFGS: 107 13:04:39 -20.613328 1.012595 BFGS: 108 13:04:39 -20.747666 1.014811 BFGS: 109 13:04:39 -20.882193 1.016987 BFGS: 110 13:04:39 -21.016902 1.019123 BFGS: 111 13:04:39 -21.151783 1.021224 BFGS: 112 13:04:39 -21.286831 1.023365 BFGS: 113 13:04:39 -21.422056 1.025523 BFGS: 114 13:04:40 -21.557433 1.027544 BFGS: 115 13:04:40 -21.692951 1.029523 BFGS: 116 13:04:40 -21.828601 1.031459 BFGS: 117 13:04:40 -21.964379 1.033339 BFGS: 118 13:04:40 -22.100291 1.035378 BFGS: 119 13:04:40 -22.236321 1.037181 BFGS: 120 13:04:40 -22.372468 1.038947 BFGS: 121 13:04:40 -22.508727 1.040678 BFGS: 122 13:04:40 -22.645136 1.042555 BFGS: 123 13:04:40 -22.781695 1.044227 BFGS: 124 13:04:41 -22.918387 1.045865 BFGS: 125 13:04:41 -23.055200 1.047472 BFGS: 126 13:04:41 -23.192140 1.049050 BFGS: 127 13:04:41 -23.329220 1.050602 BFGS: 128 13:04:41 -23.466456 1.052132 BFGS: 129 13:04:41 -23.603870 1.053643 BFGS: 130 13:04:41 -23.741493 1.055142 BFGS: 131 13:04:41 -23.879363 1.056634 BFGS: 132 13:04:41 -24.017525 1.058127 BFGS: 133 13:04:41 -24.156032 1.059627 BFGS: 134 13:04:42 -24.294943 1.061144 BFGS: 135 13:04:42 -24.434319 1.062683 BFGS: 136 13:04:42 -24.574220 1.064253 BFGS: 137 13:04:42 -24.714707 1.065805 BFGS: 138 13:04:42 -24.855863 1.067400 BFGS: 139 13:04:42 -24.997735 1.069097 BFGS: 140 13:04:42 -25.140328 1.070827 BFGS: 141 13:04:42 -25.283671 1.072597 BFGS: 142 13:04:42 -25.427782 1.074403 BFGS: 143 13:04:42 -25.572670 1.076243 BFGS: 144 13:04:43 -25.718337 1.078112 BFGS: 145 13:04:43 -25.864777 1.080003 BFGS: 146 13:04:43 -26.011982 1.081913 BFGS: 147 13:04:43 -26.159938 1.083835 BFGS: 148 13:04:43 -26.308630 1.085763 BFGS: 149 13:04:43 -26.458040 1.087676 BFGS: 150 13:04:43 -26.608157 1.089818 BFGS: 151 13:04:43 -26.759030 1.091813 BFGS: 152 13:04:43 -26.910585 1.093846 BFGS: 153 13:04:43 -27.062791 1.095738 BFGS: 154 13:04:43 -27.215624 1.097608 BFGS: 155 13:04:44 -27.369069 1.099446 BFGS: 156 13:04:44 -27.523108 1.101250 BFGS: 157 13:04:44 -27.677726 1.103014 BFGS: 158 13:04:44 -27.832909 1.104735 BFGS: 159 13:04:44 -27.988644 1.106410 BFGS: 160 13:04:44 -28.144917 1.108033 BFGS: 161 13:04:44 -28.301718 1.109603 BFGS: 162 13:04:44 -28.459038 1.111116 BFGS: 163 13:04:44 -28.616868 1.112568 BFGS: 164 13:04:44 -28.775201 1.113957 BFGS: 165 13:04:44 -28.934034 1.115281 BFGS: 166 13:04:44 -29.093366 1.116536 BFGS: 167 13:04:45 -29.253198 1.117721 BFGS: 168 13:04:45 -29.413538 1.118833 BFGS: 169 13:04:45 -29.574397 1.119871 BFGS: 170 13:04:45 -29.735797 1.120833 BFGS: 171 13:04:45 -29.897767 1.121718 BFGS: 172 13:04:45 -30.060353 1.122526 BFGS: 173 13:04:45 -30.223618 1.123258 BFGS: 174 13:04:45 -30.387653 1.123915 BFGS: 175 13:04:45 -30.552580 1.124500 BFGS: 176 13:04:45 -30.718561 1.125016 BFGS: 177 13:04:45 -30.885802 1.125470 BFGS: 178 13:04:45 -31.054546 1.125867 BFGS: 179 13:04:46 -31.225053 1.126211 BFGS: 180 13:04:46 -31.397575 1.126507 BFGS: 181 13:04:46 -31.572318 1.126753 BFGS: 182 13:04:46 -31.749405 1.126945 BFGS: 183 13:04:46 -31.928865 1.127075 BFGS: 184 13:04:46 -32.110628 1.127129 BFGS: 185 13:04:46 -32.294546 1.127092 BFGS: 186 13:04:46 -32.480435 1.126951 BFGS: 187 13:04:46 -32.668192 1.126696 BFGS: 188 13:04:46 -32.856413 1.126264 BFGS: 189 13:04:46 -33.044529 1.125567 BFGS: 190 13:04:47 -33.232071 1.124584 BFGS: 191 13:04:47 -33.418579 1.123567 BFGS: 192 13:04:47 -33.603423 1.122322 BFGS: 193 13:04:47 -33.786223 1.120865 BFGS: 194 13:04:47 -33.966661 1.119200 BFGS: 195 13:04:47 -34.144495 1.117337 BFGS: 196 13:04:47 -34.319556 1.115286 BFGS: 197 13:04:47 -34.491742 1.113058 BFGS: 198 13:04:47 -34.661009 1.110665 BFGS: 199 13:04:47 -34.827364 1.108119 BFGS: 200 13:04:47 -34.990849 1.105432 BFGS: 201 13:04:47 -35.151541 1.102614 BFGS: 202 13:04:48 -35.309534 1.099674 BFGS: 203 13:04:48 -35.464937 1.096622 BFGS: 204 13:04:48 -35.617870 1.093464 BFGS: 205 13:04:48 -35.768498 1.090209 BFGS: 206 13:04:48 -35.916965 1.086860 BFGS: 207 13:04:48 -36.063294 1.083422 BFGS: 208 13:04:48 -36.207603 1.079902 BFGS: 209 13:04:48 -36.350005 1.076301 BFGS: 210 13:04:48 -36.490605 1.072623 BFGS: 211 13:04:48 -36.629502 1.068870 BFGS: 212 13:04:48 -36.766784 1.065044 BFGS: 213 13:04:48 -36.902535 1.061147 BFGS: 214 13:04:49 -37.036829 1.057180 BFGS: 215 13:04:49 -37.169734 1.053145 BFGS: 216 13:04:49 -37.301315 1.049041 BFGS: 217 13:04:49 -37.431627 1.044870 BFGS: 218 13:04:49 -37.560721 1.040623 BFGS: 219 13:04:49 -37.688670 1.036506 BFGS: 220 13:04:49 -37.815433 1.032136 BFGS: 221 13:04:49 -37.941120 1.027792 BFGS: 222 13:04:49 -38.065853 1.023347 BFGS: 223 13:04:49 -38.189542 1.018972 BFGS: 224 13:04:49 -38.312186 1.014374 BFGS: 225 13:04:49 -38.433866 1.009699 BFGS: 226 13:04:50 -38.554614 1.004956 BFGS: 227 13:04:50 -38.674453 1.000148 BFGS: 228 13:04:50 -38.793411 0.995275 BFGS: 229 13:04:50 -38.911516 0.990336 BFGS: 230 13:04:50 -39.028771 0.985331 BFGS: 231 13:04:50 -39.145197 0.980260 BFGS: 232 13:04:50 -39.260811 0.975122 BFGS: 233 13:04:50 -39.375629 0.969918 BFGS: 234 13:04:50 -39.489666 0.964648 BFGS: 235 13:04:50 -39.602936 0.959310 BFGS: 236 13:04:50 -39.715451 0.953906 BFGS: 237 13:04:50 -39.827226 0.948434 BFGS: 238 13:04:51 -39.938271 0.942894 BFGS: 239 13:04:51 -40.048600 0.937287 BFGS: 240 13:04:51 -40.158223 0.931611 BFGS: 241 13:04:51 -40.267152 0.925867 BFGS: 242 13:04:51 -40.375396 0.920055 BFGS: 243 13:04:51 -40.482967 0.914173 BFGS: 244 13:04:51 -40.589874 0.908221 BFGS: 245 13:04:51 -40.696127 0.902200 BFGS: 246 13:04:51 -40.801735 0.896108 BFGS: 247 13:04:51 -40.906706 0.889944 BFGS: 248 13:04:51 -41.011053 0.883826 BFGS: 249 13:04:51 -41.114741 0.877622 BFGS: 250 13:04:52 -41.217784 0.871253 BFGS: 251 13:04:52 -41.320246 0.864810 BFGS: 252 13:04:52 -41.422125 0.858295 BFGS: 253 13:04:52 -41.523433 0.851705 BFGS: 254 13:04:52 -41.624129 0.845042 BFGS: 255 13:04:52 -41.724252 0.838303 BFGS: 256 13:04:52 -41.823828 0.831489 BFGS: 257 13:04:52 -41.922857 0.824598 BFGS: 258 13:04:52 -42.021340 0.817630 BFGS: 259 13:04:52 -42.119280 0.810584 BFGS: 260 13:04:52 -42.216682 0.803460 BFGS: 261 13:04:52 -42.313550 0.796256 BFGS: 262 13:04:53 -42.409888 0.788972 BFGS: 263 13:04:53 -42.505702 0.781607 BFGS: 264 13:04:53 -42.600997 0.774160 BFGS: 265 13:04:53 -42.695777 0.766631 BFGS: 266 13:04:53 -42.790048 0.759019 BFGS: 267 13:04:53 -42.883813 0.751322 BFGS: 268 13:04:53 -42.977079 0.743541 BFGS: 269 13:04:53 -43.069849 0.735673 BFGS: 270 13:04:53 -43.162127 0.727719 BFGS: 271 13:04:53 -43.253920 0.719678 BFGS: 272 13:04:53 -43.345230 0.711548 BFGS: 273 13:04:53 -43.436063 0.703329 BFGS: 274 13:04:54 -43.526423 0.695019 BFGS: 275 13:04:54 -43.616313 0.686618 BFGS: 276 13:04:54 -43.705740 0.678125 BFGS: 277 13:04:54 -43.794705 0.669539 BFGS: 278 13:04:54 -43.883215 0.660858 BFGS: 279 13:04:54 -43.971274 0.652083 BFGS: 280 13:04:54 -44.058885 0.643212 BFGS: 281 13:04:54 -44.146052 0.634243 BFGS: 282 13:04:54 -44.232782 0.625177 BFGS: 283 13:04:54 -44.319077 0.616011 BFGS: 284 13:04:54 -44.404942 0.606746 BFGS: 285 13:04:54 -44.490382 0.597379 BFGS: 286 13:04:55 -44.575401 0.587911 BFGS: 287 13:04:55 -44.660005 0.578339 BFGS: 288 13:04:55 -44.744197 0.568663 BFGS: 289 13:04:55 -44.827983 0.558883 BFGS: 290 13:04:55 -44.911367 0.548996 BFGS: 291 13:04:55 -44.994356 0.539001 BFGS: 292 13:04:55 -45.076953 0.528899 BFGS: 293 13:04:55 -45.159165 0.522463 BFGS: 294 13:04:55 -45.240997 0.516476 BFGS: 295 13:04:55 -45.322469 0.510772 BFGS: 296 13:04:55 -45.403568 0.504734 BFGS: 297 13:04:55 -45.484317 0.498676 BFGS: 298 13:04:56 -45.564717 0.492583 BFGS: 299 13:04:56 -45.644772 0.486456 BFGS: 300 13:04:56 -45.724487 0.480293 BFGS: 301 13:04:56 -45.803869 0.474094 BFGS: 302 13:04:56 -45.882925 0.467859 BFGS: 303 13:04:56 -45.961662 0.461588 BFGS: 304 13:04:56 -46.040087 0.455281 BFGS: 305 13:04:56 -46.118209 0.448936 BFGS: 306 13:04:56 -46.196036 0.442554 BFGS: 307 13:04:56 -46.273582 0.436148 BFGS: 308 13:04:56 -46.350856 0.429694 BFGS: 309 13:04:56 -46.427863 0.423331 BFGS: 310 13:04:57 -46.504629 0.417178 BFGS: 311 13:04:57 -46.581127 0.410627 BFGS: 312 13:04:57 -46.657404 0.404033 BFGS: 313 13:04:57 -46.733463 0.397401 BFGS: 314 13:04:57 -46.809310 0.390729 BFGS: 315 13:04:57 -46.884955 0.384018 BFGS: 316 13:04:57 -46.960409 0.377267 BFGS: 317 13:04:57 -47.035684 0.370476 BFGS: 318 13:04:57 -47.110792 0.363644 BFGS: 319 13:04:57 -47.185746 0.356772 BFGS: 320 13:04:57 -47.260559 0.353144 BFGS: 321 13:04:57 -47.335246 0.353943 BFGS: 322 13:04:58 -47.409820 0.354676 BFGS: 323 13:04:58 -47.484297 0.355341 BFGS: 324 13:04:58 -47.558692 0.355937 BFGS: 325 13:04:58 -47.633022 0.356462 BFGS: 326 13:04:58 -47.707301 0.356913 BFGS: 327 13:04:58 -47.781556 0.357288 BFGS: 328 13:04:58 -47.855848 0.357593 BFGS: 329 13:04:58 -47.930135 0.357820 BFGS: 330 13:04:58 -48.004437 0.357963 BFGS: 331 13:04:58 -48.078778 0.358020 BFGS: 332 13:04:58 -48.153178 0.357990 BFGS: 333 13:04:58 -48.227661 0.357869 BFGS: 334 13:04:59 -48.302246 0.357656 BFGS: 335 13:04:59 -48.376955 0.357347 BFGS: 336 13:04:59 -48.451811 0.356940 BFGS: 337 13:04:59 -48.526837 0.356433 BFGS: 338 13:04:59 -48.602054 0.355822 BFGS: 339 13:04:59 -48.677488 0.355104 BFGS: 340 13:04:59 -48.753162 0.354277 BFGS: 341 13:04:59 -48.829100 0.353338 BFGS: 342 13:04:59 -48.905329 0.352282 BFGS: 343 13:04:59 -48.981872 0.351106 BFGS: 344 13:04:59 -49.058756 0.349808 BFGS: 345 13:04:59 -49.135831 0.348386 BFGS: 346 13:05:00 -49.213032 0.346839 BFGS: 347 13:05:00 -49.290384 0.345164 BFGS: 348 13:05:00 -49.367907 0.343360 BFGS: 349 13:05:00 -49.445624 0.343530 BFGS: 350 13:05:00 -49.523556 0.344797 BFGS: 351 13:05:00 -49.601723 0.345914 BFGS: 352 13:05:00 -49.680146 0.346866 BFGS: 353 13:05:00 -49.758853 0.347954 BFGS: 354 13:05:00 -49.837863 0.348523 BFGS: 355 13:05:00 -49.917179 0.348869 BFGS: 356 13:05:00 -49.996818 0.358993 BFGS: 357 13:05:00 -50.076795 0.375200 BFGS: 358 13:05:01 -50.157124 0.391324 BFGS: 359 13:05:01 -50.237815 0.407351 BFGS: 360 13:05:01 -50.318880 0.423268 BFGS: 361 13:05:01 -50.400326 0.439060 BFGS: 362 13:05:01 -50.482161 0.454711 BFGS: 363 13:05:01 -50.564391 0.470203 BFGS: 364 13:05:01 -50.647024 0.485517 BFGS: 365 13:05:01 -50.730063 0.500633 BFGS: 366 13:05:01 -50.813516 0.515528 BFGS: 367 13:05:01 -50.897390 0.530176 BFGS: 368 13:05:01 -50.981695 0.544548 BFGS: 369 13:05:01 -51.066480 0.558416 BFGS: 370 13:05:02 -51.151726 0.572127 BFGS: 371 13:05:02 -51.237457 0.585456 BFGS: 372 13:05:02 -51.323725 0.598356 BFGS: 373 13:05:02 -51.410592 0.610748 BFGS: 374 13:05:02 -51.498184 0.622477 BFGS: 375 13:05:02 -51.586492 0.633707 BFGS: 376 13:05:02 -51.675770 0.644368 BFGS: 377 13:05:02 -51.766287 0.654021 BFGS: 378 13:05:02 -51.858297 0.662536 BFGS: 379 13:05:02 -51.952110 0.670058 BFGS: 380 13:05:02 -52.048266 0.676189 BFGS: 381 13:05:03 -52.147605 0.680600 BFGS: 382 13:05:03 -52.251290 0.682821 BFGS: 383 13:05:03 -52.361039 0.682159 BFGS: 384 13:05:03 -52.479564 0.677496 BFGS: 385 13:05:03 -52.611578 0.667047 BFGS: 386 13:05:03 -52.766656 0.645917 BFGS: 387 13:05:03 -52.965887 0.601817 BFGS: 388 13:05:03 -53.099786 0.558126 BFGS: 389 13:05:03 -53.191106 0.522923 BFGS: 390 13:05:03 -53.268592 0.491067 BFGS: 391 13:05:03 -53.339041 0.461059 BFGS: 392 13:05:03 -53.404696 0.432283 BFGS: 393 13:05:04 -53.466458 0.404433 BFGS: 394 13:05:04 -53.524738 0.377340 BFGS: 395 13:05:04 -53.579755 0.350894 BFGS: 396 13:05:04 -53.631651 0.325027 BFGS: 397 13:05:04 -53.680539 0.299691 BFGS: 398 13:05:04 -53.726525 0.274850 BFGS: 399 13:05:04 -53.769750 0.250627 BFGS: 400 13:05:04 -53.810313 0.226699 BFGS: 401 13:05:04 -53.848320 0.203211 BFGS: 402 13:05:04 -53.883912 0.182539 BFGS: 403 13:05:04 -53.917243 0.174770 BFGS: 404 13:05:04 -53.948489 0.183114 BFGS: 405 13:05:05 -53.977850 0.196775 BFGS: 406 13:05:05 -54.005553 0.209942 BFGS: 407 13:05:05 -54.031863 0.222582 BFGS: 408 13:05:05 -54.057092 0.234654 BFGS: 409 13:05:05 -54.081604 0.246103 BFGS: 410 13:05:05 -54.105831 0.256864 BFGS: 411 13:05:05 -54.130287 0.266852 BFGS: 412 13:05:05 -54.155574 0.275960 BFGS: 413 13:05:05 -54.182407 0.284045 BFGS: 414 13:05:05 -54.211631 0.290923 BFGS: 415 13:05:05 -54.244262 0.296342 BFGS: 416 13:05:05 -54.281563 0.299943 BFGS: 417 13:05:06 -54.325190 0.301186 BFGS: 418 13:05:06 -54.377514 0.299168 BFGS: 419 13:05:06 -54.442630 0.292164 BFGS: 420 13:05:06 -54.500155 0.282067 BFGS: 421 13:05:06 -54.550488 0.270430 BFGS: 422 13:05:06 -54.597063 0.257751 BFGS: 423 13:05:06 -54.641477 0.244310 BFGS: 424 13:05:06 -54.684453 0.230268 BFGS: 425 13:05:06 -54.726289 0.215726 BFGS: 426 13:05:06 -54.767061 0.200746 BFGS: 427 13:05:06 -54.806718 0.193487 BFGS: 428 13:05:06 -54.845139 0.185023 BFGS: 429 13:05:07 -54.882162 0.175302 BFGS: 430 13:05:07 -54.917606 0.164451 BFGS: 431 13:05:07 -54.951284 0.152583 BFGS: 432 13:05:07 -54.983029 0.139798 BFGS: 433 13:05:07 -55.012635 0.126298 BFGS: 434 13:05:07 -55.040020 0.117467 BFGS: 435 13:05:07 -55.065109 0.114187 BFGS: 436 13:05:07 -55.087879 0.121119 BFGS: 437 13:05:07 -55.108411 0.140321 BFGS: 438 13:05:07 -55.126977 0.159747 BFGS: 439 13:05:07 -55.144236 0.179379 BFGS: 440 13:05:07 -55.161797 0.199169 BFGS: 441 13:05:07 -55.184263 0.219017 BFGS: 442 13:05:08 -55.212853 0.225013 BFGS: 443 13:05:08 -55.247763 0.214170 BFGS: 444 13:05:08 -55.274530 0.197607 BFGS: 445 13:05:08 -55.296095 0.180077 BFGS: 446 13:05:08 -55.314089 0.162539 BFGS: 447 13:05:08 -55.329066 0.145380 BFGS: 448 13:05:08 -55.341356 0.128757 BFGS: 449 13:05:08 -55.351283 0.112741 BFGS: 450 13:05:08 -55.359333 0.097383 BFGS: 451 13:05:08 -55.366520 0.088587 BFGS: 452 13:05:08 -55.373338 0.092768 BFGS: 453 13:05:08 -55.386456 0.086463 BFGS: 454 13:05:09 -55.398469 0.091935 BFGS: 455 13:05:09 -55.405858 0.103850 BFGS: 456 13:05:09 -55.412340 0.114057 BFGS: 457 13:05:09 -55.419590 0.121642 BFGS: 458 13:05:09 -55.430035 0.123695 BFGS: 459 13:05:09 -55.445439 0.115347 BFGS: 460 13:05:09 -55.456930 0.105034 BFGS: 461 13:05:09 -55.467702 0.094591 BFGS: 462 13:05:09 -55.478006 0.084613 BFGS: 463 13:05:09 -55.487769 0.075375 BFGS: 464 13:05:09 -55.496898 0.075179 BFGS: 465 13:05:09 -55.505373 0.076614 BFGS: 466 13:05:10 -55.513264 0.077062 BFGS: 467 13:05:10 -55.520922 0.076647 BFGS: 468 13:05:10 -55.528948 0.075326 BFGS: 469 13:05:10 -55.538542 0.074006 BFGS: 470 13:05:10 -55.551079 0.083235 BFGS: 471 13:05:10 -55.567872 0.088809 BFGS: 472 13:05:10 -55.588450 0.089127 BFGS: 473 13:05:10 -55.609646 0.086708 BFGS: 474 13:05:10 -55.631528 0.093549 BFGS: 475 13:05:10 -55.650745 0.100452 BFGS: 476 13:05:10 -55.667551 0.107010 BFGS: 477 13:05:10 -55.681857 0.112676 BFGS: 478 13:05:10 -55.692057 0.113146 BFGS: 479 13:05:11 -55.704180 0.107710 BFGS: 480 13:05:11 -55.718590 0.099274 BFGS: 481 13:05:11 -55.733732 0.090698 BFGS: 482 13:05:11 -55.749586 0.082269 BFGS: 483 13:05:11 -55.765877 0.073970 BFGS: 484 13:05:11 -55.782113 0.065767 BFGS: 485 13:05:11 -55.797621 0.057658 BFGS: 486 13:05:11 -55.811497 0.051894 BFGS: 487 13:05:11 -55.822568 0.059788 BFGS: 488 13:05:11 -55.829114 0.072806 BFGS: 489 13:05:11 -55.832273 0.074021 BFGS: 490 13:05:11 -55.843537 0.067997 BFGS: 491 13:05:12 -55.854479 0.071539 BFGS: 492 13:05:12 -55.867408 0.078880 BFGS: 493 13:05:12 -55.879873 0.073309 BFGS: 494 13:05:12 -55.887071 0.059877 BFGS: 495 13:05:12 -55.891890 0.050238 BFGS: 496 13:05:12 -55.895864 0.049074 BFGS: 497 13:05:12 -55.899937 0.050659 BFGS: 498 13:05:12 -55.904976 0.052261 BFGS: 499 13:05:12 -55.911619 0.053694 BFGS: 500 13:05:12 -55.920288 0.055509 BFGS: 501 13:05:12 -55.931246 0.058866 BFGS: 502 13:05:12 -55.944466 0.066320 BFGS: 503 13:05:12 -55.953046 0.074000 BFGS: 504 13:05:13 -55.958788 0.079699 BFGS: 505 13:05:13 -55.962859 0.080167 BFGS: 506 13:05:13 -55.966751 0.074354 BFGS: 507 13:05:13 -55.972278 0.060356 BFGS: 508 13:05:13 -55.978701 0.057596 BFGS: 509 13:05:13 -55.985935 0.052700 BFGS: 510 13:05:13 -55.989010 0.046678 BFGS: 511 13:05:13 -55.991105 0.040678 BFGS: 512 13:05:13 -55.992575 0.034825 BFGS: 513 13:05:13 -55.993761 0.029073 BFGS: 514 13:05:13 -55.995065 0.028090 BFGS: 515 13:05:13 -55.997987 0.032704 BFGS: 516 13:05:14 -56.001945 0.038574 BFGS: 517 13:05:14 -56.004901 0.039300 BFGS: 518 13:05:14 -56.006311 0.036221 BFGS: 519 13:05:14 -56.006943 0.033556 BFGS: 520 13:05:14 -56.007790 0.031080 BFGS: 521 13:05:14 -56.009603 0.028467 BFGS: 522 13:05:14 -56.013069 0.032279 BFGS: 523 13:05:14 -56.018002 0.034813 BFGS: 524 13:05:14 -56.022041 0.037250 BFGS: 525 13:05:14 -56.024399 0.043401 BFGS: 526 13:05:14 -56.025735 0.045836 BFGS: 527 13:05:14 -56.027542 0.046555 BFGS: 528 13:05:15 -56.030672 0.045106 BFGS: 529 13:05:15 -56.035159 0.040837 BFGS: 530 13:05:15 -56.039139 0.036496 BFGS: 531 13:05:15 -56.043042 0.032291 BFGS: 532 13:05:15 -56.044770 0.032896 BFGS: 533 13:05:15 -56.046180 0.036035 BFGS: 534 13:05:15 -56.047299 0.039411 BFGS: 535 13:05:15 -56.049039 0.043750 BFGS: 536 13:05:15 -56.051853 0.048313 BFGS: 537 13:05:15 -56.056750 0.052553 BFGS: 538 13:05:15 -56.060725 0.053171 BFGS: 539 13:05:15 -56.064272 0.052227 BFGS: 540 13:05:15 -56.067430 0.050377 BFGS: 541 13:05:16 -56.069949 0.047823 BFGS: 542 13:05:16 -56.071494 0.044564 BFGS: 543 13:05:16 -56.072066 0.043941 BFGS: 544 13:05:16 -56.074651 0.042101 BFGS: 545 13:05:16 -56.077915 0.040667 BFGS: 546 13:05:16 -56.083098 0.039308 BFGS: 547 13:05:16 -56.087584 0.039130 BFGS: 548 13:05:16 -56.091510 0.038266 BFGS: 549 13:05:16 -56.094724 0.038247 BFGS: 550 13:05:16 -56.097161 0.038313 BFGS: 551 13:05:16 -56.099315 0.038460 BFGS: 552 13:05:16 -56.102583 0.039109 BFGS: 553 13:05:17 -56.107033 0.038956 BFGS: 554 13:05:17 -56.112610 0.038853 BFGS: 555 13:05:17 -56.118700 0.037762 BFGS: 556 13:05:17 -56.124754 0.039423 BFGS: 557 13:05:17 -56.129626 0.046912 BFGS: 558 13:05:17 -56.132532 0.053674 BFGS: 559 13:05:17 -56.133617 0.052898 BFGS: 560 13:05:17 -56.137364 0.045530 BFGS: 561 13:05:17 -56.141849 0.035414 BFGS: 562 13:05:17 -56.147775 0.032361 BFGS: 563 13:05:17 -56.152669 0.035201 BFGS: 564 13:05:17 -56.157511 0.038510 BFGS: 565 13:05:18 -56.161830 0.043228 BFGS: 566 13:05:18 -56.165790 0.047284 BFGS: 567 13:05:18 -56.169288 0.050769 BFGS: 568 13:05:18 -56.172237 0.053772 BFGS: 569 13:05:18 -56.175062 0.056611 BFGS: 570 13:05:18 -56.177636 0.059161 BFGS: 571 13:05:18 -56.180073 0.061111 BFGS: 572 13:05:18 -56.182483 0.063222 BFGS: 573 13:05:18 -56.184859 0.065190 BFGS: 574 13:05:18 -56.187481 0.067066 BFGS: 575 13:05:18 -56.190209 0.068726 BFGS: 576 13:05:18 -56.193131 0.070288 BFGS: 577 13:05:19 -56.196214 0.071752 BFGS: 578 13:05:19 -56.199477 0.073155 BFGS: 579 13:05:19 -56.202902 0.074509 BFGS: 580 13:05:19 -56.206489 0.075829 BFGS: 581 13:05:19 -56.210225 0.077124 BFGS: 582 13:05:19 -56.214104 0.078400 BFGS: 583 13:05:19 -56.218140 0.079661 BFGS: 584 13:05:19 -56.222397 0.080980 BFGS: 585 13:05:19 -56.226729 0.082297 BFGS: 586 13:05:19 -56.231196 0.083603 BFGS: 587 13:05:19 -56.235769 0.084950 BFGS: 588 13:05:19 -56.240412 0.086849 BFGS: 589 13:05:19 -56.245163 0.089399 BFGS: 590 13:05:20 -56.250057 0.091974 BFGS: 591 13:05:20 -56.255036 0.094552 BFGS: 592 13:05:20 -56.260122 0.097131 BFGS: 593 13:05:20 -56.265299 0.099693 BFGS: 594 13:05:20 -56.270570 0.102231 BFGS: 595 13:05:20 -56.275931 0.104730 BFGS: 596 13:05:20 -56.281385 0.107178 BFGS: 597 13:05:20 -56.286933 0.109557 BFGS: 598 13:05:20 -56.292578 0.111852 BFGS: 599 13:05:20 -56.298327 0.114041 BFGS: 600 13:05:20 -56.304187 0.116103 BFGS: 601 13:05:20 -56.310173 0.118325 BFGS: 602 13:05:21 -56.316301 0.121091 BFGS: 603 13:05:21 -56.322597 0.123818 BFGS: 604 13:05:21 -56.329090 0.126503 BFGS: 605 13:05:21 -56.335823 0.129145 BFGS: 606 13:05:21 -56.342844 0.131742 BFGS: 607 13:05:21 -56.350218 0.134297 BFGS: 608 13:05:21 -56.358024 0.136897 BFGS: 609 13:05:21 -56.366298 0.139294 BFGS: 610 13:05:21 -56.375342 0.141696 BFGS: 611 13:05:21 -56.384961 0.144030 BFGS: 612 13:05:21 -56.395675 0.146430 BFGS: 613 13:05:21 -56.407233 0.148719 BFGS: 614 13:05:22 -56.420487 0.151152 BFGS: 615 13:05:22 -56.434767 0.153387 BFGS: 616 13:05:22 -56.452015 0.156013 BFGS: 617 13:05:22 -56.469841 0.158122 BFGS: 618 13:05:22 -56.494457 0.161500 BFGS: 619 13:05:22 -56.515946 0.163174 BFGS: 620 13:05:22 -56.555571 0.168805 BFGS: 621 13:05:22 -56.581355 0.169643 BFGS: 622 13:05:22 -56.616288 0.174978 BFGS: 623 13:05:22 -56.633394 0.175475 BFGS: 624 13:05:22 -56.644119 0.176819 BFGS: 625 13:05:22 -56.655424 0.177306 BFGS: 626 13:05:22 -56.665889 0.178167 BFGS: 627 13:05:23 -56.677129 0.178490 BFGS: 628 13:05:23 -56.688272 0.179096 BFGS: 629 13:05:23 -56.700187 0.179392 BFGS: 630 13:05:23 -56.712457 0.179856 BFGS: 631 13:05:23 -56.725421 0.180180 BFGS: 632 13:05:23 -56.739034 0.180597 BFGS: 633 13:05:23 -56.753294 0.180974 BFGS: 634 13:05:23 -56.768346 0.181414 BFGS: 635 13:05:23 -56.784022 0.181866 BFGS: 636 13:05:23 -56.800524 0.182376 BFGS: 637 13:05:23 -56.817642 0.182925 BFGS: 638 13:05:23 -56.835570 0.183531 BFGS: 639 13:05:24 -56.854136 0.184188 BFGS: 640 13:05:24 -56.873540 0.185154 BFGS: 641 13:05:24 -56.893964 0.186080 BFGS: 642 13:05:24 -56.915279 0.186719 BFGS: 643 13:05:24 -56.937492 0.187451 BFGS: 644 13:05:24 -56.961222 0.188192 BFGS: 645 13:05:24 -56.986673 0.188884 BFGS: 646 13:05:24 -57.014831 0.189458 BFGS: 647 13:05:24 -57.046568 0.189771 BFGS: 648 13:05:24 -57.084654 0.189377 BFGS: 649 13:05:24 -57.126345 0.188188 BFGS: 650 13:05:24 -57.157325 0.186069 BFGS: 651 13:05:25 -57.184899 0.182689 BFGS: 652 13:05:25 -57.204234 0.179172 BFGS: 653 13:05:25 -57.224545 0.173771 BFGS: 654 13:05:25 -57.238283 0.169405 BFGS: 655 13:05:25 -57.255321 0.162427 BFGS: 656 13:05:25 -57.265194 0.158312 BFGS: 657 13:05:25 -57.277363 0.152851 BFGS: 658 13:05:25 -57.287372 0.148546 BFGS: 659 13:05:25 -57.298423 0.143771 BFGS: 660 13:05:25 -57.309044 0.139285 BFGS: 661 13:05:25 -57.320260 0.134497 BFGS: 662 13:05:25 -57.331668 0.129569 BFGS: 663 13:05:25 -57.342775 0.124493 BFGS: 664 13:05:26 -57.355687 0.120059 BFGS: 665 13:05:26 -57.369974 0.121948 BFGS: 666 13:05:26 -57.388576 0.121675 BFGS: 667 13:05:26 -57.400202 0.118243 BFGS: 668 13:05:26 -57.409734 0.113049 BFGS: 669 13:05:26 -57.418962 0.109159 BFGS: 670 13:05:26 -57.426907 0.104698 BFGS: 671 13:05:26 -57.434903 0.100811 BFGS: 672 13:05:26 -57.442149 0.096431 BFGS: 673 13:05:26 -57.449261 0.092320 BFGS: 674 13:05:26 -57.455756 0.087775 BFGS: 675 13:05:26 -57.461968 0.084598 BFGS: 676 13:05:27 -57.467142 0.083287 BFGS: 677 13:05:27 -57.472398 0.081581 BFGS: 678 13:05:27 -57.476994 0.079749 BFGS: 679 13:05:27 -57.481126 0.077686 BFGS: 680 13:05:27 -57.484682 0.075486 BFGS: 681 13:05:27 -57.487731 0.073082 BFGS: 682 13:05:27 -57.490280 0.070497 BFGS: 683 13:05:27 -57.492428 0.067654 BFGS: 684 13:05:27 -57.494335 0.064481 BFGS: 685 13:05:27 -57.496349 0.060739 BFGS: 686 13:05:27 -57.499156 0.055909 BFGS: 687 13:05:27 -57.503749 0.049271 BFGS: 688 13:05:28 -57.509471 0.043028 BFGS: 689 13:05:28 -57.513297 0.041158 BFGS: 690 13:05:28 -57.515125 0.041779 BFGS: 691 13:05:28 -57.516338 0.043030 BFGS: 692 13:05:28 -57.517356 0.043639 BFGS: 693 13:05:28 -57.519851 0.042981 BFGS: 694 13:05:28 -57.524397 0.038200 BFGS: 695 13:05:28 -57.529465 0.029394 BFGS: 696 13:05:28 -57.533069 0.021788 BFGS: 697 13:05:28 -57.535527 0.023795 BFGS: 698 13:05:28 -57.536734 0.024768 BFGS: 699 13:05:28 -57.537013 0.024537 BFGS: 700 13:05:28 -57.537399 0.023678 BFGS: 701 13:05:29 -57.538071 0.021981 BFGS: 702 13:05:29 -57.539136 0.019007 BFGS: 703 13:05:29 -57.540555 0.015095 BFGS: 704 13:05:29 -57.541952 0.011826 BFGS: 705 13:05:29 -57.542899 0.011740 BFGS: 706 13:05:29 -57.543333 0.012474 BFGS: 707 13:05:29 -57.543506 0.011302 BFGS: 708 13:05:29 -57.543632 0.011579 BFGS: 709 13:05:29 -57.543832 0.011332 BFGS: 710 13:05:29 -57.544192 0.010762 BFGS: 711 13:05:29 -57.544714 0.009081 BFGS: 712 13:05:29 -57.545169 0.008187 BFGS: 713 13:05:30 -57.545364 0.007989 BFGS: 714 13:05:30 -57.545418 0.007929 BFGS: 715 13:05:30 -57.545458 0.007886 BFGS: 716 13:05:30 -57.545540 0.007797 BFGS: 717 13:05:30 -57.545693 0.007589 BFGS: 718 13:05:30 -57.545966 0.008249 BFGS: 719 13:05:30 -57.546327 0.008432 BFGS: 720 13:05:30 -57.546628 0.006000 BFGS: 721 13:05:30 -57.546760 0.005772 BFGS: 722 13:05:30 -57.546799 0.005792 BFGS: 723 13:05:30 -57.546818 0.005837 BFGS: 724 13:05:30 -57.546845 0.005897 BFGS: 725 13:05:31 -57.546893 0.005958 BFGS: 726 13:05:31 -57.546983 0.006039 BFGS: 727 13:05:31 -57.547125 0.006099 BFGS: 728 13:05:31 -57.547279 0.006112 BFGS: 729 13:05:31 -57.547369 0.006038 BFGS: 730 13:05:31 -57.547399 0.005967 BFGS: 731 13:05:31 -57.547413 0.005894 BFGS: 732 13:05:31 -57.547434 0.005773 BFGS: 733 13:05:31 -57.547479 0.005484 BFGS: 734 13:05:31 -57.547575 0.005145 BFGS: 735 13:05:31 -57.547768 0.005750 BFGS: 736 13:05:31 -57.548068 0.005917 BFGS: 737 13:05:31 -57.548352 0.005784 BFGS: 738 13:05:32 -57.548485 0.005648 BFGS: 739 13:05:32 -57.548521 0.005274 BFGS: 740 13:05:32 -57.548544 0.004857 BFGS: 741 13:05:32 -57.548594 0.004432 BFGS: 742 13:05:32 -57.548688 0.003915 BFGS: 743 13:05:32 -57.548835 0.003273 BFGS: 744 13:05:32 -57.548968 0.003311 BFGS: 745 13:05:32 -57.549024 0.002540 BFGS: 746 13:05:32 -57.549035 0.002079 BFGS: 747 13:05:32 -57.549038 0.001925 BFGS: 748 13:05:32 -57.549043 0.001845 BFGS: 749 13:05:32 -57.549053 0.001885 BFGS: 750 13:05:33 -57.549071 0.001748 BFGS: 751 13:05:33 -57.549096 0.001400 BFGS: 752 13:05:33 -57.549115 0.001149 BFGS: 753 13:05:33 -57.549122 0.000820 BFGS: 754 13:05:33 -57.549123 0.000863 BFGS: 755 13:05:33 -57.549124 0.000866 BFGS: 756 13:05:33 -57.549125 0.000852 BFGS: 757 13:05:33 -57.549127 0.000815 BFGS: 758 13:05:33 -57.549131 0.000953 BFGS: 759 13:05:33 -57.549138 0.000973 BFGS: 760 13:05:33 -57.549145 0.000670 BFGS: 761 13:05:33 -57.549148 0.000273 BFGS: 762 13:05:33 -57.549148 0.000073 BFGS: 763 13:05:34 -57.549148 0.000031 BFGS: 764 13:05:34 -57.549148 0.000011 BFGS: 765 13:05:34 -57.549148 0.000004 BFGS: 766 13:05:34 -57.549148 0.000002 BFGS: 767 13:05:34 -57.549148 0.000002 BFGS: 768 13:05:34 -57.549148 0.000001 BFGS: 769 13:05:34 -57.549148 0.000001 BFGS: 770 13:05:34 -57.549148 0.000002 BFGS: 771 13:05:34 -57.549148 0.000001 BFGS: 772 13:05:34 -57.549148 0.000001 BFGS: 773 13:05:34 -57.549148 0.000001 BFGS: 774 13:05:34 -57.549148 0.000000 BFGS: 775 13:05:35 -57.549148 0.000000 BFGS: 776 13:05:35 -57.549148 0.000000 Minimization converged after 776 steps. Maximum force component: 5.730414934668887e-09 eV/Angstrom Maximum stress component: 2.49203154475063e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] basis = [[6.64396850e-01 0.00000000e+00 5.43380606e-33] [3.35603150e-01 6.42519243e-35 5.00000000e-01] [1.64396850e-01 5.00000000e-01 0.00000000e+00] [8.35603150e-01 5.00000000e-01 5.00000000e-01] [4.59533507e-01 6.56086464e-01 9.63952581e-01] [5.40466493e-01 3.43913536e-01 4.63952581e-01] [5.40466493e-01 6.56086464e-01 5.36047419e-01] [4.59533507e-01 3.43913536e-01 3.60474193e-02] [9.59533507e-01 1.56086464e-01 9.63952581e-01] [4.04664926e-02 8.43913536e-01 4.63952581e-01] [4.04664926e-02 1.56086464e-01 5.36047419e-01] [9.59533507e-01 8.43913536e-01 3.60474193e-02] [1.96551106e-01 8.77989484e-01 9.57742342e-01] [8.03448894e-01 1.22010516e-01 4.57742342e-01] [8.03448894e-01 8.77989484e-01 5.42257658e-01] [1.96551106e-01 1.22010516e-01 4.22576580e-02] [6.96551106e-01 3.77989484e-01 9.57742342e-01] [3.03448894e-01 6.22010516e-01 4.57742342e-01] [3.03448894e-01 3.77989484e-01 5.42257658e-01] [6.96551106e-01 6.22010516e-01 4.22576580e-02] [4.11228431e-01 9.00694323e-01 8.74769092e-01] [5.88771569e-01 9.93056768e-02 3.74769092e-01] [5.88771569e-01 9.00694323e-01 6.25230908e-01] [4.11228431e-01 9.93056768e-02 1.25230908e-01] [9.11228431e-01 4.00694323e-01 8.74769092e-01] [8.87715689e-02 5.99305677e-01 3.74769092e-01] [8.87715689e-02 4.00694323e-01 6.25230908e-01] [9.11228431e-01 5.99305677e-01 1.25230908e-01] [9.56205788e-01 8.31077746e-01 8.88968728e-01] [4.37942119e-02 1.68922254e-01 3.88968728e-01] [4.37942119e-02 8.31077746e-01 6.11031272e-01] [9.56205788e-01 1.68922254e-01 1.11031272e-01] [4.56205788e-01 3.31077746e-01 8.88968728e-01] [5.43794212e-01 6.68922254e-01 3.88968728e-01] [5.43794212e-01 3.31077746e-01 6.11031272e-01] [4.56205788e-01 6.68922254e-01 1.11031272e-01] [7.05698756e-01 7.22791076e-02 8.85602713e-01] [2.94301244e-01 9.27720892e-01 3.85602713e-01] [2.94301244e-01 7.22791076e-02 6.14397287e-01] [7.05698756e-01 9.27720892e-01 1.14397287e-01] [2.05698756e-01 5.72279108e-01 8.85602713e-01] [7.94301244e-01 4.27720892e-01 3.85602713e-01] [7.94301244e-01 5.72279108e-01 6.14397287e-01] [2.05698756e-01 4.27720892e-01 1.14397287e-01] [6.61554129e-01 6.56483831e-01 8.76211638e-01] [3.38445871e-01 3.43516169e-01 3.76211638e-01] [3.38445871e-01 6.56483831e-01 6.23788362e-01] [6.61554129e-01 3.43516169e-01 1.23788362e-01] [1.61554129e-01 1.56483831e-01 8.76211638e-01] [8.38445871e-01 8.43516169e-01 3.76211638e-01] [8.38445871e-01 1.56483831e-01 6.23788362e-01] [1.61554129e-01 8.43516169e-01 1.23788362e-01] [3.82716330e-01 1.67352052e-01 7.92282036e-01] [6.17283670e-01 8.32647948e-01 2.92282036e-01] [6.17283670e-01 1.67352052e-01 7.07717964e-01] [3.82716330e-01 8.32647948e-01 2.07717964e-01] [8.82716330e-01 6.67352052e-01 7.92282036e-01] [1.17283670e-01 3.32647948e-01 2.92282036e-01] [1.17283670e-01 6.67352052e-01 7.07717964e-01] [8.82716330e-01 3.32647948e-01 2.07717964e-01] [6.20897062e-01 8.93503059e-01 7.87187358e-01] [3.79102938e-01 1.06496941e-01 2.87187358e-01] [3.79102938e-01 8.93503059e-01 7.12812642e-01] [6.20897062e-01 1.06496941e-01 2.12812642e-01] [1.20897062e-01 3.93503059e-01 7.87187358e-01] [8.79102938e-01 6.06496941e-01 2.87187358e-01] [8.79102938e-01 3.93503059e-01 7.12812642e-01] [1.20897062e-01 6.06496941e-01 2.12812642e-01] [4.05560274e-01 5.86041083e-01 7.95686953e-01] [5.94439726e-01 4.13958917e-01 2.95686953e-01] [5.94439726e-01 5.86041083e-01 7.04313047e-01] [4.05560274e-01 4.13958917e-01 2.04313047e-01] [9.05560274e-01 8.60410829e-02 7.95686953e-01] [9.44397263e-02 9.13958917e-01 2.95686953e-01] [9.44397263e-02 8.60410829e-02 7.04313047e-01] [9.05560274e-01 9.13958917e-01 2.04313047e-01] [1.68338271e-01 8.54623344e-01 8.01898007e-01] [8.31661729e-01 1.45376656e-01 3.01898007e-01] [8.31661729e-01 8.54623344e-01 6.98101993e-01] [1.68338271e-01 1.45376656e-01 1.98101993e-01] [6.68338271e-01 3.54623344e-01 8.01898007e-01] [3.31661729e-01 6.45376656e-01 3.01898007e-01] [3.31661729e-01 3.54623344e-01 6.98101993e-01] [6.68338271e-01 6.45376656e-01 1.98101993e-01]] cellpar = Cell([13.34887534636557, 10.317821412720752, 38.03189497207148]) forces = [[-1.00622735e-09 -1.27176968e-31 0.00000000e+00] [ 1.00622735e-09 0.00000000e+00 0.00000000e+00] [-1.00622735e-09 0.00000000e+00 0.00000000e+00] [ 1.00622735e-09 0.00000000e+00 2.34389649e-31] [-5.10767385e-10 2.48545673e-09 -5.88090924e-10] [ 5.10767385e-10 -2.48545673e-09 -5.88090924e-10] [ 5.10767385e-10 2.48545673e-09 5.88090924e-10] [-5.10767385e-10 -2.48545673e-09 5.88090924e-10] [-5.10767385e-10 2.48545673e-09 -5.88090924e-10] [ 5.10767385e-10 -2.48545673e-09 -5.88090924e-10] [ 5.10767385e-10 2.48545673e-09 5.88090924e-10] [-5.10767385e-10 -2.48545673e-09 5.88090924e-10] [ 4.37024516e-09 2.64196361e-09 9.56047339e-10] [-4.37024516e-09 -2.64196361e-09 9.56047339e-10] [-4.37024516e-09 2.64196361e-09 -9.56047339e-10] [ 4.37024516e-09 -2.64196361e-09 -9.56047339e-10] [ 4.37024516e-09 2.64196361e-09 9.56047339e-10] [-4.37024516e-09 -2.64196361e-09 9.56047339e-10] [-4.37024516e-09 2.64196361e-09 -9.56047339e-10] [ 4.37024516e-09 -2.64196361e-09 -9.56047339e-10] [-1.56677445e-09 1.13788511e-09 1.88498115e-09] [ 1.56677445e-09 -1.13788511e-09 1.88498115e-09] [ 1.56677445e-09 1.13788511e-09 -1.88498115e-09] [-1.56677445e-09 -1.13788511e-09 -1.88498115e-09] [-1.56677445e-09 1.13788511e-09 1.88498115e-09] [ 1.56677445e-09 -1.13788511e-09 1.88498115e-09] [ 1.56677445e-09 1.13788511e-09 -1.88498115e-09] [-1.56677445e-09 -1.13788511e-09 -1.88498115e-09] [ 1.00875662e-09 -1.76746613e-09 -1.74400506e-09] [-1.00875662e-09 1.76746613e-09 -1.74400506e-09] [-1.00875662e-09 -1.76746613e-09 1.74400506e-09] [ 1.00875662e-09 1.76746613e-09 1.74400506e-09] [ 1.00875662e-09 -1.76746613e-09 -1.74400506e-09] [-1.00875662e-09 1.76746613e-09 -1.74400506e-09] [-1.00875662e-09 -1.76746613e-09 1.74400506e-09] [ 1.00875662e-09 1.76746613e-09 1.74400506e-09] [-4.77926515e-10 3.20940027e-09 2.22977093e-11] [ 4.77926515e-10 -3.20940027e-09 2.22977093e-11] [ 4.77926515e-10 3.20940027e-09 -2.22977093e-11] [-4.77926515e-10 -3.20940027e-09 -2.22977093e-11] [-4.77926515e-10 3.20940027e-09 2.22977093e-11] [ 4.77926515e-10 -3.20940027e-09 2.22977093e-11] [ 4.77926515e-10 3.20940027e-09 -2.22977093e-11] [-4.77926515e-10 -3.20940027e-09 -2.22977093e-11] [-1.90465596e-09 3.46632826e-09 1.64882138e-09] [ 1.90465596e-09 -3.46632826e-09 1.64882138e-09] [ 1.90465596e-09 3.46632826e-09 -1.64882138e-09] [-1.90465596e-09 -3.46632826e-09 -1.64882138e-09] [-1.90465596e-09 3.46632826e-09 1.64882138e-09] [ 1.90465596e-09 -3.46632826e-09 1.64882138e-09] [ 1.90465596e-09 3.46632826e-09 -1.64882138e-09] [-1.90465596e-09 -3.46632826e-09 -1.64882138e-09] [-1.33405025e-09 -4.29437382e-09 5.73041493e-09] [ 1.33405025e-09 4.29437382e-09 5.73041493e-09] [ 1.33405025e-09 -4.29437382e-09 -5.73041493e-09] [-1.33405025e-09 4.29437382e-09 -5.73041493e-09] [-1.33405025e-09 -4.29437382e-09 5.73041493e-09] [ 1.33405025e-09 4.29437382e-09 5.73041493e-09] [ 1.33405025e-09 -4.29437382e-09 -5.73041493e-09] [-1.33405025e-09 4.29437382e-09 -5.73041493e-09] [ 5.52743466e-09 1.02693162e-09 2.87745637e-09] [-5.52743466e-09 -1.02693162e-09 2.87745637e-09] [-5.52743466e-09 1.02693162e-09 -2.87745637e-09] [ 5.52743466e-09 -1.02693162e-09 -2.87745637e-09] [ 5.52743466e-09 1.02693162e-09 2.87745637e-09] [-5.52743466e-09 -1.02693162e-09 2.87745637e-09] [-5.52743466e-09 1.02693162e-09 -2.87745637e-09] [ 5.52743466e-09 -1.02693162e-09 -2.87745637e-09] [-2.58617424e-09 -3.58809649e-09 9.32320201e-10] [ 2.58617424e-09 3.58809649e-09 9.32320201e-10] [ 2.58617424e-09 -3.58809649e-09 -9.32320201e-10] [-2.58617424e-09 3.58809649e-09 -9.32320201e-10] [-2.58617424e-09 -3.58809649e-09 9.32320201e-10] [ 2.58617424e-09 3.58809649e-09 9.32320201e-10] [ 2.58617424e-09 -3.58809649e-09 -9.32320201e-10] [-2.58617424e-09 3.58809649e-09 -9.32320201e-10] [-4.68358080e-10 -6.50759931e-10 -5.20009115e-11] [ 4.68358080e-10 6.50759931e-10 -5.20009115e-11] [ 4.68358080e-10 -6.50759931e-10 5.20009115e-11] [-4.68358080e-10 6.50759931e-10 5.20009115e-11] [-4.68358080e-10 -6.50759931e-10 -5.20009115e-11] [ 4.68358080e-10 6.50759931e-10 -5.20009115e-11] [ 4.68358080e-10 -6.50759931e-10 5.20009115e-11] [-4.68358080e-10 6.50759931e-10 5.20009115e-11]] stress = [ 4.09178583e-12 -2.42970497e-11 -2.49203154e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.6851089106550567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0