element(s): ['Na', 'Sn'] AFLOW prototype label: A9B4_oC52_63_c4f_2f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4154', '1.7297891', '5.3810245', '0.1661318', '0.16853453', '0.59190525', '0.50162012', '0.8212086', '0.16598045', '0.36514883', '0.16642658', '0.48053569', '0.16711512', '0.79934769', '0.50046523', '0.94786762'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Sn', 'Sn'] representative atom coordinates = [[0. 0.8338682 0.25 ] [0. 0.83146547 0.59190525] [0. 0.49837988 0.8212086 ] [0. 0.83401955 0.36514883] [0. 0.83357342 0.48053569] [0. 0.83288488 0.79934769] [0. 0.49953477 0.94786762]] spacegroup = 63 cell = [[5.4154, 0, 0], [0, 9.3675, 0], [0, 0, 29.1404]] ========================================= Step Time Energy fmax BFGS: 0 17:02:31 -317.730032 7.477742 BFGS: 1 17:02:32 -318.926268 7.474756 BFGS: 2 17:02:32 -320.098840 7.470615 BFGS: 3 17:02:33 -321.253541 7.465381 BFGS: 4 17:02:33 -322.393257 7.459106 BFGS: 5 17:02:34 -323.519610 7.451829 BFGS: 6 17:02:34 -324.633694 7.443585 BFGS: 7 17:02:34 -325.736408 7.434401 BFGS: 8 17:02:34 -326.828585 7.424294 BFGS: 9 17:02:34 -327.911038 7.413275 BFGS: 10 17:02:35 -328.984549 7.401346 BFGS: 11 17:02:36 -330.049850 7.388502 BFGS: 12 17:02:37 -331.107601 7.374734 BFGS: 13 17:02:38 -332.158377 7.360028 BFGS: 14 17:02:39 -333.202664 7.344365 BFGS: 15 17:02:40 -334.240875 7.327796 BFGS: 16 17:02:41 -335.273580 7.311055 BFGS: 17 17:02:41 -336.300947 7.292428 BFGS: 18 17:02:42 -337.322951 7.272758 BFGS: 19 17:02:42 -338.339715 7.252022 BFGS: 20 17:02:43 -339.351315 7.230196 BFGS: 21 17:02:44 -340.357815 7.207256 BFGS: 22 17:02:45 -341.359409 7.183697 BFGS: 23 17:02:46 -342.356001 7.158469 BFGS: 24 17:02:47 -343.347411 7.132057 BFGS: 25 17:02:47 -344.333576 7.104435 BFGS: 26 17:02:48 -345.314417 7.075581 BFGS: 27 17:02:49 -346.289841 7.045471 BFGS: 28 17:02:50 -347.259742 7.014078 BFGS: 29 17:02:50 -348.224154 6.982506 BFGS: 30 17:02:51 -349.182997 6.950288 BFGS: 31 17:02:51 -350.136084 6.918346 BFGS: 32 17:02:52 -351.083141 6.882748 BFGS: 33 17:02:53 -352.023958 6.844586 BFGS: 34 17:02:53 -352.958420 6.804987 BFGS: 35 17:02:53 -353.886353 6.763923 BFGS: 36 17:02:54 -354.807621 6.721492 BFGS: 37 17:02:54 -355.722215 6.677932 BFGS: 38 17:02:54 -356.629987 6.633702 BFGS: 39 17:02:54 -357.530955 6.588994 BFGS: 40 17:02:54 -358.424645 6.545968 BFGS: 41 17:02:54 -359.310359 6.495535 BFGS: 42 17:02:55 -360.188186 6.444575 BFGS: 43 17:02:55 -361.058035 6.392903 BFGS: 44 17:02:55 -361.919621 6.337448 BFGS: 45 17:02:56 -362.772838 6.281425 BFGS: 46 17:02:56 -363.617513 6.224374 BFGS: 47 17:02:56 -364.452843 6.163436 BFGS: 48 17:02:56 -365.278844 6.100615 BFGS: 49 17:02:57 -366.095263 6.035880 BFGS: 50 17:02:57 -366.901870 5.969260 BFGS: 51 17:02:58 -367.698887 5.905550 BFGS: 52 17:02:58 -368.485465 5.834906 BFGS: 53 17:02:58 -369.261664 5.763331 BFGS: 54 17:02:59 -370.027140 5.690529 BFGS: 55 17:02:59 -370.781547 5.613713 BFGS: 56 17:02:59 -371.524822 5.537781 BFGS: 57 17:03:00 -372.256275 5.456511 BFGS: 58 17:03:00 -372.975821 5.373008 BFGS: 59 17:03:00 -373.683281 5.288234 BFGS: 60 17:03:01 -374.378625 5.202155 BFGS: 61 17:03:02 -375.061144 5.111868 BFGS: 62 17:03:02 -375.731115 5.023740 BFGS: 63 17:03:02 -376.387818 4.929839 BFGS: 64 17:03:02 -377.031074 4.832785 BFGS: 65 17:03:02 -377.660642 4.732702 BFGS: 66 17:03:02 -378.276360 4.630511 BFGS: 67 17:03:02 -378.878169 4.527570 BFGS: 68 17:03:02 -379.465565 4.420700 BFGS: 69 17:03:02 -380.038206 4.310115 BFGS: 70 17:03:02 -380.595845 4.196814 BFGS: 71 17:03:02 -381.138150 4.080739 BFGS: 72 17:03:03 -381.664836 3.961844 BFGS: 73 17:03:03 -382.175698 3.841120 BFGS: 74 17:03:03 -382.670540 3.717995 BFGS: 75 17:03:03 -383.148984 3.591386 BFGS: 76 17:03:03 -383.610624 3.461004 BFGS: 77 17:03:03 -384.055157 3.327297 BFGS: 78 17:03:03 -384.482348 3.192645 BFGS: 79 17:03:03 -384.891962 3.055830 BFGS: 80 17:03:03 -385.283463 2.912599 BFGS: 81 17:03:03 -385.656425 2.767074 BFGS: 82 17:03:03 -386.010425 2.617158 BFGS: 83 17:03:03 -386.345039 2.463811 BFGS: 84 17:03:04 -386.659871 2.307028 BFGS: 85 17:03:04 -386.954638 2.148178 BFGS: 86 17:03:04 -387.228699 1.984189 BFGS: 87 17:03:04 -387.481588 1.816429 BFGS: 88 17:03:04 -387.712836 1.644883 BFGS: 89 17:03:04 -387.922253 1.475208 BFGS: 90 17:03:04 -388.109318 1.295869 BFGS: 91 17:03:04 -388.273156 1.113343 BFGS: 92 17:03:04 -388.413322 0.925899 BFGS: 93 17:03:04 -388.529080 0.742697 BFGS: 94 17:03:05 -388.619820 0.588914 BFGS: 95 17:03:05 -388.684992 0.428802 BFGS: 96 17:03:05 -388.723602 0.260862 BFGS: 97 17:03:06 -388.734879 0.105150 BFGS: 98 17:03:06 -388.735228 0.101608 BFGS: 99 17:03:06 -388.738231 0.038685 BFGS: 100 17:03:07 -388.738317 0.033524 BFGS: 101 17:03:07 -388.738692 0.011938 BFGS: 102 17:03:08 -388.738763 0.012360 BFGS: 103 17:03:08 -388.738798 0.005623 BFGS: 104 17:03:08 -388.738805 0.003248 BFGS: 105 17:03:09 -388.738806 0.002706 BFGS: 106 17:03:09 -388.738807 0.002016 BFGS: 107 17:03:09 -388.738808 0.001365 BFGS: 108 17:03:10 -388.738809 0.000639 BFGS: 109 17:03:10 -388.738809 0.000647 BFGS: 110 17:03:11 -388.738809 0.000644 BFGS: 111 17:03:11 -388.738809 0.000635 BFGS: 112 17:03:11 -388.738809 0.000725 BFGS: 113 17:03:11 -388.738810 0.001192 BFGS: 114 17:03:12 -388.738811 0.001979 BFGS: 115 17:03:12 -388.738815 0.003732 BFGS: 116 17:03:13 -388.738830 0.007992 BFGS: 117 17:03:13 -388.738792 0.035378 BFGS: 118 17:03:13 -388.738863 0.013865 BFGS: 119 17:03:14 -388.738973 0.013450 BFGS: 120 17:03:14 -388.738983 0.011061 BFGS: 121 17:03:14 -388.738988 0.014122 BFGS: 122 17:03:15 -388.738990 0.015676 BFGS: 123 17:03:15 -388.738996 0.018874 BFGS: 124 17:03:15 -388.739009 0.023443 BFGS: 125 17:03:16 -388.739048 0.032735 BFGS: 126 17:03:16 -388.739220 0.054988 BFGS: 127 17:03:17 -388.740139 0.086984 BFGS: 128 17:03:18 -388.741901 0.111198 BFGS: 129 17:03:18 -388.744755 0.131070 BFGS: 130 17:03:18 -388.749000 0.146599 BFGS: 131 17:03:19 -388.754731 0.158194 BFGS: 132 17:03:19 -388.762086 0.167303 BFGS: 133 17:03:20 -388.771015 0.173651 BFGS: 134 17:03:20 -388.781767 0.177831 BFGS: 135 17:03:21 -388.794393 0.179850 BFGS: 136 17:03:21 -388.808766 0.180004 BFGS: 137 17:03:22 -388.824976 0.178875 BFGS: 138 17:03:22 -388.843028 0.176517 BFGS: 139 17:03:22 -388.862994 0.173084 BFGS: 140 17:03:23 -388.884671 0.168398 BFGS: 141 17:03:23 -388.908670 0.163759 BFGS: 142 17:03:23 -388.934530 0.157759 BFGS: 143 17:03:24 -388.962506 0.151185 BFGS: 144 17:03:24 -388.992569 0.165632 BFGS: 145 17:03:24 -389.024650 0.180688 BFGS: 146 17:03:25 -389.058821 0.194379 BFGS: 147 17:03:25 -389.095416 0.205818 BFGS: 148 17:03:25 -389.134422 0.222672 BFGS: 149 17:03:26 -389.175012 0.238059 BFGS: 150 17:03:26 -389.217491 0.252482 BFGS: 151 17:03:26 -389.262012 0.267137 BFGS: 152 17:03:27 -389.308772 0.282998 BFGS: 153 17:03:27 -389.357209 0.297835 BFGS: 154 17:03:28 -389.407588 0.312591 BFGS: 155 17:03:28 -389.460274 0.327965 BFGS: 156 17:03:29 -389.514811 0.343340 BFGS: 157 17:03:29 -389.571117 0.357869 BFGS: 158 17:03:29 -389.629410 0.374115 BFGS: 159 17:03:30 -389.689349 0.387684 BFGS: 160 17:03:30 -389.751379 0.401891 BFGS: 161 17:03:31 -389.815411 0.417445 BFGS: 162 17:03:31 -389.881322 0.432362 BFGS: 163 17:03:31 -389.949371 0.446928 BFGS: 164 17:03:32 -390.019144 0.461051 BFGS: 165 17:03:32 -390.090708 0.475118 BFGS: 166 17:03:33 -390.164038 0.489067 BFGS: 167 17:03:34 -390.239113 0.502909 BFGS: 168 17:03:34 -390.315920 0.517791 BFGS: 169 17:03:35 -390.394343 0.532055 BFGS: 170 17:03:35 -390.474988 0.546848 BFGS: 171 17:03:36 -390.557020 0.561967 BFGS: 172 17:03:36 -390.640527 0.574002 BFGS: 173 17:03:37 -390.726171 0.587776 BFGS: 174 17:03:37 -390.813065 0.602794 BFGS: 175 17:03:38 -390.901295 0.615906 BFGS: 176 17:03:38 -390.991172 0.629324 BFGS: 177 17:03:38 -391.082533 0.640977 BFGS: 178 17:03:38 -391.175639 0.653344 BFGS: 179 17:03:39 -391.270179 0.664599 BFGS: 180 17:03:39 -391.367563 0.679739 BFGS: 181 17:03:39 -391.464825 0.690536 BFGS: 182 17:03:40 -391.563926 0.704431 BFGS: 183 17:03:40 -391.663751 0.714754 BFGS: 184 17:03:41 -391.764856 0.725291 BFGS: 185 17:03:41 -391.867052 0.736540 BFGS: 186 17:03:41 -391.970140 0.745995 BFGS: 187 17:03:42 -392.074937 0.756589 BFGS: 188 17:03:42 -392.180204 0.766353 BFGS: 189 17:03:42 -392.286166 0.776067 BFGS: 190 17:03:43 -392.393056 0.785011 BFGS: 191 17:03:43 -392.500993 0.794412 BFGS: 192 17:03:43 -392.609206 0.802349 BFGS: 193 17:03:44 -392.718606 0.810933 BFGS: 194 17:03:44 -392.828346 0.818859 BFGS: 195 17:03:44 -392.938786 0.827099 BFGS: 196 17:03:45 -393.049401 0.834523 BFGS: 197 17:03:45 -393.160053 0.841599 BFGS: 198 17:03:45 -393.270819 0.847272 BFGS: 199 17:03:46 -393.382035 0.853030 BFGS: 200 17:03:46 -393.493404 0.858806 BFGS: 201 17:03:46 -393.604693 0.862663 BFGS: 202 17:03:46 -393.716357 0.868355 BFGS: 203 17:03:47 -393.827389 0.872495 BFGS: 204 17:03:47 -393.938185 0.876311 BFGS: 205 17:03:47 -394.048667 0.879616 BFGS: 206 17:03:48 -394.158775 0.882523 BFGS: 207 17:03:48 -394.268443 0.884977 BFGS: 208 17:03:48 -394.377585 0.886988 BFGS: 209 17:03:49 -394.486187 0.887923 BFGS: 210 17:03:49 -394.594771 0.890179 BFGS: 211 17:03:49 -394.702546 0.892891 BFGS: 212 17:03:49 -394.808485 0.891619 BFGS: 213 17:03:50 -394.914245 0.890831 BFGS: 214 17:03:50 -395.019539 0.891057 BFGS: 215 17:03:50 -395.123230 0.889549 BFGS: 216 17:03:50 -395.225781 0.886963 BFGS: 217 17:03:50 -395.327863 0.886793 BFGS: 218 17:03:51 -395.427553 0.882731 BFGS: 219 17:03:51 -395.526427 0.879072 BFGS: 220 17:03:51 -395.623897 0.874731 BFGS: 221 17:03:51 -395.719983 0.870029 BFGS: 222 17:03:52 -395.814452 0.864666 BFGS: 223 17:03:52 -395.907383 0.859423 BFGS: 224 17:03:52 -395.998324 0.854151 BFGS: 225 17:03:52 -396.087500 0.846093 BFGS: 226 17:03:52 -396.175556 0.840608 BFGS: 227 17:03:52 -396.261252 0.833302 BFGS: 228 17:03:52 -396.345271 0.824676 BFGS: 229 17:03:52 -396.427455 0.814745 BFGS: 230 17:03:52 -396.508134 0.804515 BFGS: 231 17:03:52 -396.587443 0.795530 BFGS: 232 17:03:52 -396.664131 0.784322 BFGS: 233 17:03:53 -396.738625 0.773365 BFGS: 234 17:03:53 -396.811040 0.761316 BFGS: 235 17:03:53 -396.881209 0.747720 BFGS: 236 17:03:53 -396.949754 0.735380 BFGS: 237 17:03:54 -397.015673 0.720859 BFGS: 238 17:03:54 -397.079618 0.706190 BFGS: 239 17:03:54 -397.141210 0.692521 BFGS: 240 17:03:55 -397.200390 0.676148 BFGS: 241 17:03:55 -397.257448 0.661206 BFGS: 242 17:03:56 -397.312120 0.644458 BFGS: 243 17:03:56 -397.364430 0.626367 BFGS: 244 17:03:56 -397.414644 0.609295 BFGS: 245 17:03:57 -397.462334 0.590244 BFGS: 246 17:03:57 -397.508189 0.572363 BFGS: 247 17:03:58 -397.551166 0.552374 BFGS: 248 17:03:58 -397.591997 0.534008 BFGS: 249 17:03:59 -397.630328 0.514090 BFGS: 250 17:03:59 -397.666467 0.493364 BFGS: 251 17:04:00 -397.700328 0.474574 BFGS: 252 17:04:00 -397.731910 0.450700 BFGS: 253 17:04:00 -397.761471 0.428211 BFGS: 254 17:04:00 -397.788828 0.404679 BFGS: 255 17:04:01 -397.813949 0.380745 BFGS: 256 17:04:01 -397.836979 0.356492 BFGS: 257 17:04:02 -397.857866 0.332210 BFGS: 258 17:04:03 -397.876775 0.306637 BFGS: 259 17:04:03 -397.893749 0.280717 BFGS: 260 17:04:03 -397.908936 0.254540 BFGS: 261 17:04:04 -397.922374 0.227622 BFGS: 262 17:04:04 -397.934292 0.200433 BFGS: 263 17:04:05 -397.944789 0.172460 BFGS: 264 17:04:05 -397.954160 0.147318 BFGS: 265 17:04:05 -397.962593 0.150844 BFGS: 266 17:04:06 -397.970498 0.156128 BFGS: 267 17:04:06 -397.978185 0.156023 BFGS: 268 17:04:06 -397.986251 0.156407 BFGS: 269 17:04:07 -397.995381 0.145647 BFGS: 270 17:04:07 -398.004240 0.139598 BFGS: 271 17:04:07 -398.014081 0.100607 BFGS: 272 17:04:07 -398.019213 0.077034 BFGS: 273 17:04:08 -398.022289 0.050540 BFGS: 274 17:04:08 -398.023242 0.043432 BFGS: 275 17:04:08 -398.023374 0.039597 BFGS: 276 17:04:08 -398.023510 0.034576 BFGS: 277 17:04:09 -398.023731 0.021069 BFGS: 278 17:04:09 -398.023859 0.017993 BFGS: 279 17:04:09 -398.023911 0.011768 BFGS: 280 17:04:10 -398.023930 0.007228 BFGS: 281 17:04:10 -398.023944 0.002775 BFGS: 282 17:04:10 -398.023951 0.001155 BFGS: 283 17:04:10 -398.023952 0.000528 BFGS: 284 17:04:10 -398.023952 0.000288 BFGS: 285 17:04:10 -398.023952 0.000191 BFGS: 286 17:04:10 -398.023952 0.000078 BFGS: 287 17:04:10 -398.023952 0.000021 BFGS: 288 17:04:11 -398.023952 0.000010 BFGS: 289 17:04:11 -398.023952 0.000005 BFGS: 290 17:04:11 -398.023952 0.000001 BFGS: 291 17:04:11 -398.023952 0.000001 BFGS: 292 17:04:11 -398.023952 0.000000 BFGS: 293 17:04:11 -398.023952 0.000000 BFGS: 294 17:04:12 -398.023952 0.000000 BFGS: 295 17:04:12 -398.023952 0.000000 BFGS: 296 17:04:12 -398.023952 0.000000 BFGS: 297 17:04:13 -398.023952 0.000000 Minimization converged after 297 steps. Maximum force component: 6.6644050976855845e-09 eV/Angstrom Maximum stress component: 3.393142973471737e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[0.00000000e+00 1.60068234e-02 2.50000000e-01] [0.00000000e+00 9.83993177e-01 7.50000000e-01] [5.00000000e-01 5.16006823e-01 2.50000000e-01] [5.00000000e-01 4.83993177e-01 7.50000000e-01] [0.00000000e+00 7.54401931e-01 5.93553085e-01] [1.57472153e-35 2.45598069e-01 9.35530845e-02] [5.31442904e-35 7.54401931e-01 9.06446915e-01] [0.00000000e+00 2.45598069e-01 4.06446915e-01] [5.00000000e-01 2.54401931e-01 5.93553085e-01] [5.00000000e-01 7.45598069e-01 9.35530845e-02] [5.00000000e-01 2.54401931e-01 9.06446915e-01] [5.00000000e-01 7.45598069e-01 4.06446915e-01] [6.51021461e-37 3.48417269e-01 8.21723647e-01] [0.00000000e+00 6.51582731e-01 3.21723647e-01] [0.00000000e+00 3.48417269e-01 6.78276353e-01] [1.88630311e-37 6.51582731e-01 1.78276353e-01] [5.00000000e-01 8.48417269e-01 8.21723647e-01] [5.00000000e-01 1.51582731e-01 3.21723647e-01] [5.00000000e-01 8.48417269e-01 6.78276353e-01] [5.00000000e-01 1.51582731e-01 1.78276353e-01] [0.00000000e+00 9.51926508e-01 3.68745976e-01] [1.07622013e-36 4.80734916e-02 8.68745976e-01] [9.72278989e-37 9.51926508e-01 1.31254024e-01] [0.00000000e+00 4.80734916e-02 6.31254024e-01] [5.00000000e-01 4.51926508e-01 3.68745976e-01] [5.00000000e-01 5.48073492e-01 8.68745976e-01] [5.00000000e-01 4.51926508e-01 1.31254024e-01] [5.00000000e-01 5.48073492e-01 6.31254024e-01] [0.00000000e+00 8.53262798e-01 4.81486143e-01] [0.00000000e+00 1.46737202e-01 9.81486143e-01] [1.08457870e-36 8.53262798e-01 1.85138572e-02] [0.00000000e+00 1.46737202e-01 5.18513857e-01] [5.00000000e-01 3.53262798e-01 4.81486143e-01] [5.00000000e-01 6.46737202e-01 9.81486143e-01] [5.00000000e-01 3.53262798e-01 1.85138572e-02] [5.00000000e-01 6.46737202e-01 5.18513857e-01] [0.00000000e+00 6.51624059e-01 8.00717931e-01] [0.00000000e+00 3.48375941e-01 3.00717931e-01] [9.03119820e-37 6.51624059e-01 6.99282069e-01] [0.00000000e+00 3.48375941e-01 1.99282069e-01] [5.00000000e-01 1.51624059e-01 8.00717931e-01] [5.00000000e-01 8.48375941e-01 3.00717931e-01] [5.00000000e-01 1.51624059e-01 6.99282069e-01] [5.00000000e-01 8.48375941e-01 1.99282069e-01] [4.43656217e-37 4.52158924e-01 9.45366504e-01] [3.34467612e-37 5.47841076e-01 4.45366504e-01] [9.38006654e-37 4.52158924e-01 5.54633496e-01] [0.00000000e+00 5.47841076e-01 5.46334956e-02] [5.00000000e-01 9.52158924e-01 9.45366504e-01] [5.00000000e-01 4.78410763e-02 4.45366504e-01] [5.00000000e-01 9.52158924e-01 5.54633496e-01] [5.00000000e-01 4.78410763e-02 5.46334956e-02]] cellpar = Cell([[4.299611147636724, 1.3945126735360999e-36, 0.0], [3.0038450338129242e-36, 9.80712478887917, 0.0], [0.0, 0.0, 26.326863044586975]]) forces = [[-7.05565373e-46 -2.30357012e-09 0.00000000e+00] [ 7.05565373e-46 2.30357012e-09 0.00000000e+00] [-7.05565373e-46 -2.30357012e-09 -1.29801456e-30] [ 7.05565373e-46 2.30357012e-09 0.00000000e+00] [-4.23974393e-31 -2.54741220e-10 -2.11805187e-09] [ 4.23974393e-31 2.54741220e-10 -2.11805187e-09] [ 8.47948786e-31 -2.54741220e-10 2.11805187e-09] [-4.23974393e-31 2.54741220e-10 2.11805187e-09] [ 4.23974393e-31 -2.54741220e-10 -2.11805187e-09] [-4.23974393e-31 2.54741220e-10 -2.11805187e-09] [-7.80252282e-47 -2.54741220e-10 2.11805187e-09] [-4.23974393e-31 2.54741220e-10 2.11805187e-09] [-3.64917376e-46 -1.19140308e-09 5.34748467e-10] [ 4.23974393e-31 1.19140308e-09 5.34748467e-10] [-3.64917376e-46 -1.19140308e-09 -5.34748467e-10] [ 3.64917376e-46 1.19140308e-09 -5.34748467e-10] [-3.64917376e-46 -1.19140308e-09 5.34748467e-10] [ 8.47948786e-31 1.19140308e-09 5.34748467e-10] [-3.64917376e-46 -1.19140308e-09 -5.34748467e-10] [ 3.64917376e-46 1.19140308e-09 -5.34748467e-10] [-8.47948786e-31 -6.07754198e-10 -6.66440510e-09] [-1.27192318e-30 6.07754198e-10 -6.66440510e-09] [-1.86150321e-46 -6.07754198e-10 6.66440510e-09] [ 4.23974393e-31 6.07754198e-10 6.66440510e-09] [-1.69589757e-30 -6.07754198e-10 -6.66440510e-09] [-4.23974393e-31 6.07754198e-10 -6.66440510e-09] [-1.86150321e-46 -6.07754198e-10 6.66440510e-09] [ 4.23974393e-31 6.07754198e-10 6.66440510e-09] [ 1.27192318e-30 1.13185267e-09 6.16630500e-09] [-8.47948786e-31 -1.13185267e-09 6.16630500e-09] [ 4.23974393e-31 1.13185267e-09 -6.16630500e-09] [-8.47948786e-31 -1.13185267e-09 -6.16630500e-09] [-1.27192318e-30 1.13185267e-09 6.16630500e-09] [ 8.47948786e-31 -1.13185267e-09 6.16630500e-09] [ 3.46677554e-46 1.13185267e-09 -6.16630500e-09] [-8.47948786e-31 -1.13185267e-09 -6.16630500e-09] [ 8.47948786e-31 9.25996164e-11 -1.78275212e-10] [-4.23974393e-31 -9.25996164e-11 -1.78275212e-10] [ 2.83625327e-47 9.25996164e-11 1.78275212e-10] [-2.83625327e-47 -9.25996164e-11 1.78275212e-10] [ 8.47948786e-31 9.25996164e-11 -1.78275212e-10] [-2.83625327e-47 -9.25996164e-11 -1.78275212e-10] [ 2.83625327e-47 9.25996164e-11 1.78275212e-10] [-2.83625327e-47 -9.25996164e-11 1.78275212e-10] [ 1.18696794e-46 3.87528071e-10 -2.20718886e-09] [-1.18696794e-46 -3.87528071e-10 -2.20718886e-09] [ 1.18696794e-46 3.87528071e-10 2.20718886e-09] [-1.18696794e-46 -3.87528071e-10 2.20718886e-09] [ 1.18696794e-46 3.87528071e-10 -2.20718886e-09] [-1.18696794e-46 -3.87528071e-10 -2.20718886e-09] [ 1.18696794e-46 3.87528071e-10 2.20718886e-09] [-1.18696794e-46 -3.87528071e-10 2.20718886e-09]] stress = [-4.17917598e-12 -3.39314297e-11 1.38258440e-11 0.00000000e+00 0.00000000e+00 -5.27907799e-47] energy per atom = -7.654306776386931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0