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 12:59:56 -317.730032 7.4777 BFGS: 1 12:59:57 -318.926268 7.4748 BFGS: 2 12:59:57 -320.098840 7.4706 BFGS: 3 12:59:57 -321.253541 7.4654 BFGS: 4 12:59:57 -322.393257 7.4591 BFGS: 5 12:59:57 -323.519610 7.4518 BFGS: 6 12:59:58 -324.633694 7.4436 BFGS: 7 12:59:58 -325.736408 7.4344 BFGS: 8 12:59:58 -326.828585 7.4243 BFGS: 9 12:59:58 -327.911038 7.4133 BFGS: 10 12:59:59 -328.984549 7.4013 BFGS: 11 12:59:59 -330.049850 7.3885 BFGS: 12 12:59:59 -331.107601 7.3747 BFGS: 13 12:59:59 -332.158377 7.3600 BFGS: 14 13:00:00 -333.202664 7.3444 BFGS: 15 13:00:00 -334.240875 7.3278 BFGS: 16 13:00:00 -335.273580 7.3111 BFGS: 17 13:00:01 -336.300947 7.2924 BFGS: 18 13:00:01 -337.322951 7.2728 BFGS: 19 13:00:01 -338.339715 7.2520 BFGS: 20 13:00:01 -339.351315 7.2302 BFGS: 21 13:00:02 -340.357815 7.2073 BFGS: 22 13:00:02 -341.359409 7.1837 BFGS: 23 13:00:02 -342.356001 7.1585 BFGS: 24 13:00:02 -343.347411 7.1321 BFGS: 25 13:00:02 -344.333576 7.1044 BFGS: 26 13:00:03 -345.314417 7.0756 BFGS: 27 13:00:03 -346.289841 7.0455 BFGS: 28 13:00:03 -347.259742 7.0141 BFGS: 29 13:00:03 -348.224154 6.9825 BFGS: 30 13:00:03 -349.182997 6.9503 BFGS: 31 13:00:03 -350.136084 6.9183 BFGS: 32 13:00:03 -351.083141 6.8827 BFGS: 33 13:00:03 -352.023958 6.8446 BFGS: 34 13:00:03 -352.958420 6.8050 BFGS: 35 13:00:03 -353.886353 6.7639 BFGS: 36 13:00:04 -354.807621 6.7215 BFGS: 37 13:00:04 -355.722215 6.6779 BFGS: 38 13:00:04 -356.629987 6.6337 BFGS: 39 13:00:04 -357.530955 6.5890 BFGS: 40 13:00:04 -358.424645 6.5460 BFGS: 41 13:00:04 -359.310359 6.4955 BFGS: 42 13:00:05 -360.188186 6.4446 BFGS: 43 13:00:05 -361.058035 6.3929 BFGS: 44 13:00:05 -361.919621 6.3374 BFGS: 45 13:00:05 -362.772838 6.2814 BFGS: 46 13:00:05 -363.617513 6.2244 BFGS: 47 13:00:05 -364.452843 6.1634 BFGS: 48 13:00:05 -365.278844 6.1006 BFGS: 49 13:00:05 -366.095263 6.0359 BFGS: 50 13:00:06 -366.901870 5.9693 BFGS: 51 13:00:06 -367.698887 5.9056 BFGS: 52 13:00:06 -368.485465 5.8349 BFGS: 53 13:00:06 -369.261664 5.7633 BFGS: 54 13:00:06 -370.027140 5.6905 BFGS: 55 13:00:06 -370.781547 5.6137 BFGS: 56 13:00:07 -371.524822 5.5378 BFGS: 57 13:00:07 -372.256275 5.4565 BFGS: 58 13:00:07 -372.975821 5.3730 BFGS: 59 13:00:07 -373.683281 5.2882 BFGS: 60 13:00:07 -374.378625 5.2022 BFGS: 61 13:00:07 -375.061144 5.1119 BFGS: 62 13:00:07 -375.731115 5.0237 BFGS: 63 13:00:07 -376.387818 4.9298 BFGS: 64 13:00:07 -377.031074 4.8328 BFGS: 65 13:00:07 -377.660642 4.7327 BFGS: 66 13:00:08 -378.276360 4.6305 BFGS: 67 13:00:08 -378.878169 4.5276 BFGS: 68 13:00:08 -379.465565 4.4207 BFGS: 69 13:00:08 -380.038206 4.3101 BFGS: 70 13:00:09 -380.595845 4.1968 BFGS: 71 13:00:09 -381.138150 4.0807 BFGS: 72 13:00:09 -381.664836 3.9618 BFGS: 73 13:00:09 -382.175698 3.8411 BFGS: 74 13:00:10 -382.670540 3.7180 BFGS: 75 13:00:10 -383.148984 3.5914 BFGS: 76 13:00:10 -383.610624 3.4610 BFGS: 77 13:00:10 -384.055157 3.3273 BFGS: 78 13:00:11 -384.482348 3.1926 BFGS: 79 13:00:11 -384.891962 3.0558 BFGS: 80 13:00:11 -385.283463 2.9126 BFGS: 81 13:00:12 -385.656425 2.7671 BFGS: 82 13:00:12 -386.010425 2.6172 BFGS: 83 13:00:12 -386.345039 2.4638 BFGS: 84 13:00:12 -386.659871 2.3070 BFGS: 85 13:00:12 -386.954638 2.1482 BFGS: 86 13:00:12 -387.228699 1.9842 BFGS: 87 13:00:12 -387.481588 1.8164 BFGS: 88 13:00:12 -387.712836 1.6449 BFGS: 89 13:00:12 -387.922253 1.4752 BFGS: 90 13:00:12 -388.109318 1.2959 BFGS: 91 13:00:12 -388.273156 1.1133 BFGS: 92 13:00:12 -388.413322 0.9259 BFGS: 93 13:00:12 -388.529080 0.7427 BFGS: 94 13:00:12 -388.619820 0.5889 BFGS: 95 13:00:12 -388.684992 0.4288 BFGS: 96 13:00:12 -388.723602 0.2609 BFGS: 97 13:00:13 -388.734879 0.1051 BFGS: 98 13:00:13 -388.735228 0.1016 BFGS: 99 13:00:13 -388.738231 0.0387 BFGS: 100 13:00:13 -388.738317 0.0335 BFGS: 101 13:00:13 -388.738692 0.0119 BFGS: 102 13:00:13 -388.738763 0.0124 BFGS: 103 13:00:13 -388.738798 0.0056 BFGS: 104 13:00:13 -388.738805 0.0032 BFGS: 105 13:00:14 -388.738806 0.0027 BFGS: 106 13:00:14 -388.738807 0.0020 BFGS: 107 13:00:14 -388.738808 0.0014 BFGS: 108 13:00:14 -388.738809 0.0006 BFGS: 109 13:00:14 -388.738809 0.0006 BFGS: 110 13:00:14 -388.738809 0.0006 BFGS: 111 13:00:14 -388.738809 0.0006 BFGS: 112 13:00:14 -388.738809 0.0007 BFGS: 113 13:00:14 -388.738810 0.0012 BFGS: 114 13:00:14 -388.738811 0.0020 BFGS: 115 13:00:14 -388.738815 0.0037 BFGS: 116 13:00:15 -388.738830 0.0080 BFGS: 117 13:00:15 -388.738792 0.0354 BFGS: 118 13:00:15 -388.738863 0.0139 BFGS: 119 13:00:15 -388.738973 0.0134 BFGS: 120 13:00:15 -388.738983 0.0111 BFGS: 121 13:00:15 -388.738988 0.0141 BFGS: 122 13:00:15 -388.738990 0.0157 BFGS: 123 13:00:15 -388.738996 0.0189 BFGS: 124 13:00:15 -388.739009 0.0234 BFGS: 125 13:00:15 -388.739048 0.0327 BFGS: 126 13:00:15 -388.739220 0.0550 BFGS: 127 13:00:15 -388.740139 0.0870 BFGS: 128 13:00:15 -388.741901 0.1112 BFGS: 129 13:00:15 -388.744755 0.1311 BFGS: 130 13:00:15 -388.749000 0.1466 BFGS: 131 13:00:15 -388.754731 0.1582 BFGS: 132 13:00:15 -388.762086 0.1673 BFGS: 133 13:00:15 -388.771015 0.1737 BFGS: 134 13:00:15 -388.781767 0.1778 BFGS: 135 13:00:15 -388.794393 0.1799 BFGS: 136 13:00:15 -388.808766 0.1800 BFGS: 137 13:00:15 -388.824976 0.1789 BFGS: 138 13:00:15 -388.843028 0.1765 BFGS: 139 13:00:15 -388.862994 0.1731 BFGS: 140 13:00:16 -388.884671 0.1684 BFGS: 141 13:00:16 -388.908670 0.1638 BFGS: 142 13:00:16 -388.934530 0.1578 BFGS: 143 13:00:16 -388.962506 0.1512 BFGS: 144 13:00:16 -388.992569 0.1656 BFGS: 145 13:00:16 -389.024650 0.1807 BFGS: 146 13:00:16 -389.058821 0.1944 BFGS: 147 13:00:16 -389.095416 0.2058 BFGS: 148 13:00:17 -389.134422 0.2227 BFGS: 149 13:00:17 -389.175012 0.2381 BFGS: 150 13:00:17 -389.217491 0.2525 BFGS: 151 13:00:17 -389.262012 0.2671 BFGS: 152 13:00:18 -389.308772 0.2830 BFGS: 153 13:00:18 -389.357209 0.2978 BFGS: 154 13:00:18 -389.407588 0.3126 BFGS: 155 13:00:18 -389.460274 0.3280 BFGS: 156 13:00:18 -389.514811 0.3433 BFGS: 157 13:00:19 -389.571117 0.3579 BFGS: 158 13:00:19 -389.629410 0.3741 BFGS: 159 13:00:19 -389.689349 0.3877 BFGS: 160 13:00:19 -389.751379 0.4019 BFGS: 161 13:00:20 -389.815411 0.4174 BFGS: 162 13:00:20 -389.881322 0.4324 BFGS: 163 13:00:20 -389.949371 0.4469 BFGS: 164 13:00:21 -390.019144 0.4611 BFGS: 165 13:00:21 -390.090708 0.4751 BFGS: 166 13:00:21 -390.164038 0.4891 BFGS: 167 13:00:22 -390.239113 0.5029 BFGS: 168 13:00:22 -390.315920 0.5178 BFGS: 169 13:00:22 -390.394343 0.5321 BFGS: 170 13:00:22 -390.474988 0.5468 BFGS: 171 13:00:23 -390.557020 0.5620 BFGS: 172 13:00:23 -390.640527 0.5740 BFGS: 173 13:00:23 -390.726171 0.5878 BFGS: 174 13:00:23 -390.813065 0.6028 BFGS: 175 13:00:24 -390.901295 0.6159 BFGS: 176 13:00:24 -390.991172 0.6293 BFGS: 177 13:00:24 -391.082533 0.6410 BFGS: 178 13:00:24 -391.175639 0.6533 BFGS: 179 13:00:25 -391.270179 0.6646 BFGS: 180 13:00:25 -391.367563 0.6797 BFGS: 181 13:00:25 -391.464825 0.6905 BFGS: 182 13:00:25 -391.563926 0.7044 BFGS: 183 13:00:26 -391.663751 0.7148 BFGS: 184 13:00:26 -391.764856 0.7253 BFGS: 185 13:00:26 -391.867052 0.7365 BFGS: 186 13:00:26 -391.970140 0.7460 BFGS: 187 13:00:26 -392.074937 0.7566 BFGS: 188 13:00:27 -392.180204 0.7664 BFGS: 189 13:00:27 -392.286166 0.7761 BFGS: 190 13:00:27 -392.393056 0.7850 BFGS: 191 13:00:27 -392.500993 0.7944 BFGS: 192 13:00:28 -392.609206 0.8023 BFGS: 193 13:00:28 -392.718606 0.8109 BFGS: 194 13:00:28 -392.828346 0.8189 BFGS: 195 13:00:28 -392.938786 0.8271 BFGS: 196 13:00:29 -393.049401 0.8345 BFGS: 197 13:00:29 -393.160053 0.8416 BFGS: 198 13:00:29 -393.270819 0.8473 BFGS: 199 13:00:29 -393.382035 0.8530 BFGS: 200 13:00:30 -393.493404 0.8588 BFGS: 201 13:00:30 -393.604693 0.8627 BFGS: 202 13:00:30 -393.716357 0.8684 BFGS: 203 13:00:30 -393.827389 0.8725 BFGS: 204 13:00:30 -393.938185 0.8763 BFGS: 205 13:00:30 -394.048667 0.8796 BFGS: 206 13:00:30 -394.158774 0.8825 BFGS: 207 13:00:31 -394.268443 0.8850 BFGS: 208 13:00:31 -394.377585 0.8870 BFGS: 209 13:00:31 -394.486187 0.8879 BFGS: 210 13:00:31 -394.594771 0.8902 BFGS: 211 13:00:31 -394.702546 0.8929 BFGS: 212 13:00:31 -394.808485 0.8916 BFGS: 213 13:00:31 -394.914245 0.8908 BFGS: 214 13:00:32 -395.019539 0.8911 BFGS: 215 13:00:32 -395.123230 0.8895 BFGS: 216 13:00:32 -395.225781 0.8870 BFGS: 217 13:00:32 -395.327863 0.8868 BFGS: 218 13:00:33 -395.427553 0.8827 BFGS: 219 13:00:33 -395.526427 0.8791 BFGS: 220 13:00:33 -395.623897 0.8747 BFGS: 221 13:00:33 -395.719983 0.8700 BFGS: 222 13:00:34 -395.814452 0.8647 BFGS: 223 13:00:34 -395.907383 0.8594 BFGS: 224 13:00:34 -395.998324 0.8542 BFGS: 225 13:00:34 -396.087500 0.8461 BFGS: 226 13:00:34 -396.175556 0.8406 BFGS: 227 13:00:34 -396.261252 0.8333 BFGS: 228 13:00:34 -396.345271 0.8247 BFGS: 229 13:00:34 -396.427455 0.8147 BFGS: 230 13:00:34 -396.508134 0.8045 BFGS: 231 13:00:34 -396.587443 0.7955 BFGS: 232 13:00:34 -396.664131 0.7843 BFGS: 233 13:00:34 -396.738625 0.7734 BFGS: 234 13:00:34 -396.811040 0.7613 BFGS: 235 13:00:34 -396.881209 0.7477 BFGS: 236 13:00:34 -396.949754 0.7354 BFGS: 237 13:00:34 -397.015673 0.7209 BFGS: 238 13:00:34 -397.079618 0.7062 BFGS: 239 13:00:35 -397.141210 0.6925 BFGS: 240 13:00:35 -397.200390 0.6761 BFGS: 241 13:00:35 -397.257448 0.6612 BFGS: 242 13:00:35 -397.312120 0.6445 BFGS: 243 13:00:35 -397.364430 0.6264 BFGS: 244 13:00:35 -397.414644 0.6093 BFGS: 245 13:00:35 -397.462334 0.5902 BFGS: 246 13:00:35 -397.508189 0.5724 BFGS: 247 13:00:36 -397.551166 0.5524 BFGS: 248 13:00:36 -397.591997 0.5340 BFGS: 249 13:00:36 -397.630328 0.5141 BFGS: 250 13:00:36 -397.666467 0.4934 BFGS: 251 13:00:36 -397.700328 0.4746 BFGS: 252 13:00:36 -397.731910 0.4507 BFGS: 253 13:00:36 -397.761471 0.4282 BFGS: 254 13:00:36 -397.788828 0.4047 BFGS: 255 13:00:37 -397.813949 0.3807 BFGS: 256 13:00:37 -397.836979 0.3565 BFGS: 257 13:00:37 -397.857866 0.3322 BFGS: 258 13:00:37 -397.876775 0.3066 BFGS: 259 13:00:37 -397.893749 0.2807 BFGS: 260 13:00:38 -397.908936 0.2545 BFGS: 261 13:00:38 -397.922374 0.2276 BFGS: 262 13:00:38 -397.934292 0.2004 BFGS: 263 13:00:38 -397.944789 0.1725 BFGS: 264 13:00:39 -397.954160 0.1473 BFGS: 265 13:00:39 -397.962593 0.1508 BFGS: 266 13:00:39 -397.970498 0.1561 BFGS: 267 13:00:39 -397.978185 0.1560 BFGS: 268 13:00:39 -397.986251 0.1564 BFGS: 269 13:00:39 -397.995381 0.1456 BFGS: 270 13:00:39 -398.004240 0.1396 BFGS: 271 13:00:40 -398.014081 0.1006 BFGS: 272 13:00:40 -398.019213 0.0770 BFGS: 273 13:00:40 -398.022289 0.0505 BFGS: 274 13:00:40 -398.023242 0.0434 BFGS: 275 13:00:40 -398.023374 0.0396 BFGS: 276 13:00:40 -398.023510 0.0346 BFGS: 277 13:00:40 -398.023731 0.0211 BFGS: 278 13:00:41 -398.023859 0.0180 BFGS: 279 13:00:41 -398.023911 0.0118 BFGS: 280 13:00:41 -398.023930 0.0072 BFGS: 281 13:00:41 -398.023944 0.0028 BFGS: 282 13:00:41 -398.023951 0.0012 BFGS: 283 13:00:41 -398.023952 0.0005 BFGS: 284 13:00:41 -398.023952 0.0003 BFGS: 285 13:00:41 -398.023952 0.0002 BFGS: 286 13:00:41 -398.023952 0.0001 BFGS: 287 13:00:41 -398.023952 0.0000 BFGS: 288 13:00:42 -398.023952 0.0000 BFGS: 289 13:00:42 -398.023952 0.0000 BFGS: 290 13:00:42 -398.023952 0.0000 BFGS: 291 13:00:42 -398.023952 0.0000 BFGS: 292 13:00:42 -398.023952 0.0000 BFGS: 293 13:00:42 -398.023952 0.0000 BFGS: 294 13:00:42 -398.023952 0.0000 BFGS: 295 13:00:42 -398.023952 0.0000 BFGS: 296 13:00:42 -398.023952 0.0000 BFGS: 297 13:00:42 -398.023952 0.0000 Minimization converged after 297 steps. Maximum force component: 6.664414169180175e-09 eV/Angstrom Maximum stress component: 3.3931957783634657e-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 = [[7.84172281e-34 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] [0.00000000e+00 2.45598069e-01 9.35530845e-02] [2.35381303e-35 7.54401931e-01 9.06446915e-01] [3.14873586e-35 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] [0.00000000e+00 3.48417269e-01 8.21723647e-01] [0.00000000e+00 6.51582731e-01 3.21723647e-01] [1.18068113e-36 3.48417269e-01 6.78276353e-01] [1.94206963e-36 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] [7.61221199e-39 9.51926508e-01 3.68745976e-01] [1.17364679e-36 4.80734916e-02 8.68745976e-01] [0.00000000e+00 9.51926508e-01 1.31254024e-01] [1.54821015e-37 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] [2.88775955e-37 8.53262798e-01 4.81486143e-01] [0.00000000e+00 1.46737202e-01 9.81486143e-01] [1.77475773e-37 8.53262798e-01 1.85138572e-02] [2.84476592e-38 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] [4.43267699e-38 6.51624059e-01 8.00717931e-01] [1.80501031e-37 3.48375941e-01 3.00717931e-01] [2.59987007e-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] [5.91707581e-37 4.52158924e-01 9.45366504e-01] [0.00000000e+00 5.47841076e-01 4.45366504e-01] [0.00000000e+00 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([[4.299611147636725, 1.7882562874768464e-36, 0.0], [3.4333778368497705e-36, 9.807124788879168, 0.0], [0.0, 0.0, 26.326863044586982]]) forces = [[-8.06438995e-46 -2.30351806e-09 0.00000000e+00] [ 8.06438995e-46 2.30351806e-09 -1.29801456e-30] [-8.06438995e-46 -2.30351806e-09 0.00000000e+00] [-1.05993598e-31 2.30351806e-09 0.00000000e+00] [ 1.05993598e-31 -2.54743378e-10 -2.11811618e-09] [-2.11987196e-31 2.54743378e-10 -2.11811618e-09] [ 1.05993598e-31 -2.54743378e-10 2.11811618e-09] [-2.11987196e-31 2.54743378e-10 2.11811618e-09] [-8.91831488e-47 -2.54743378e-10 -2.11811618e-09] [-2.11987196e-31 2.54743378e-10 -2.11811618e-09] [-8.91831488e-47 -2.54743378e-10 2.11811618e-09] [-2.11987196e-31 2.54743378e-10 2.11811618e-09] [-4.17099869e-46 -1.19140702e-09 5.34700519e-10] [ 4.17099869e-46 1.19140702e-09 5.34700519e-10] [-4.17099869e-46 -1.19140702e-09 -5.34700519e-10] [ 4.17099869e-46 1.19140702e-09 -5.34700519e-10] [-4.17099869e-46 -1.19140702e-09 5.34700519e-10] [ 4.17099869e-46 1.19140702e-09 5.34700519e-10] [-4.17099869e-46 -1.19140702e-09 -5.34700519e-10] [ 4.17099869e-46 1.19140702e-09 -5.34700519e-10] [-2.12782086e-46 -6.07792258e-10 -6.66441417e-09] [ 2.12782086e-46 6.07792258e-10 -6.66441417e-09] [-2.12782086e-46 -6.07792258e-10 6.66441417e-09] [ 2.12782086e-46 6.07792258e-10 6.66441417e-09] [-2.12782086e-46 -6.07792258e-10 -6.66441417e-09] [ 2.12782086e-46 6.07792258e-10 -6.66441417e-09] [-2.12782086e-46 -6.07792258e-10 6.66441417e-09] [ 2.12782086e-46 6.07792258e-10 6.66441417e-09] [ 4.23974393e-31 1.13189622e-09 6.16630887e-09] [ 2.11987196e-31 -1.13189622e-09 6.16630887e-09] [ 3.96265723e-46 1.13189622e-09 -6.16630887e-09] [-3.96265723e-46 -1.13189622e-09 -6.16630887e-09] [-2.11987196e-31 1.13189622e-09 6.16630887e-09] [ 5.29967991e-32 -1.13189622e-09 6.16630887e-09] [ 3.96265723e-46 1.13189622e-09 -6.16630887e-09] [-1.05993598e-31 -1.13189622e-09 -6.16630887e-09] [ 2.11987196e-31 9.26249430e-11 -1.78122858e-10] [-3.24270806e-47 -9.26249430e-11 -1.78122858e-10] [-2.11987196e-31 9.26249430e-11 1.78122858e-10] [ 1.05993598e-31 -9.26249430e-11 1.78122858e-10] [ 2.11987196e-31 9.26249430e-11 -1.78122858e-10] [-3.24270806e-47 -9.26249430e-11 -1.78122858e-10] [-4.23974393e-31 9.26249430e-11 1.78122858e-10] [-2.11987196e-31 -9.26249430e-11 1.78122858e-10] [-1.05993598e-31 3.87496752e-10 -2.20714232e-09] [ 1.05993598e-31 -3.87496752e-10 -2.20714232e-09] [-1.05993598e-31 3.87496752e-10 2.20714232e-09] [ 1.05993598e-31 -3.87496752e-10 2.20714232e-09] [-1.05993598e-31 3.87496752e-10 -2.20714232e-09] [ 1.05993598e-31 -3.87496752e-10 -2.20714232e-09] [-1.05993598e-31 3.87496752e-10 2.20714232e-09] [ 1.05993598e-31 -3.87496752e-10 2.20714232e-09]] stress = [-4.17867030e-12 -3.39319578e-11 1.38265801e-11 0.00000000e+00 0.00000000e+00 -6.03407008e-47] energy per atom = -7.654306776386935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0