element(s): ['S'] AFLOW prototype label: A_mC64_15_8f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['28.2106', '0.32787676', '0.30932699', '88.4553', '0.78778738', '0.76098757', '0.011120134', '0.80831263', '0.58207453', '0.12870855', '0.84551243', '0.43588472', '0.99810019', '0.80504814', '0.24240855', '0.93578285', '0.78160951', '0.13414412', '0.10961882', '0.96731813', '0.68826263', '0.31004419', '0.96807209', '0.82025016', '0.50319356', '0.96723916', '0.68801015', '0.69614528'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.71221262 0.26098757 0.98887987] [0.69168737 0.08207453 0.87129145] [0.65448757 0.93588472 0.00189981] [0.69495186 0.74240855 0.06421715] [0.71839049 0.63414412 0.89038118] [0.53268187 0.18826263 0.68995581] [0.53192791 0.32025016 0.49680644] [0.53276084 0.18801015 0.30385472]] spacegroup = 15 cell = [[28.2106, 0, 0], [0, 9.2496, 0], [0.23523343009795, 0, 8.7231288494074]] ========================================= Step Time Energy fmax BFGS: 0 17:05:08 390.044187 48.974268 BFGS: 1 17:05:08 310.414975 37.613894 BFGS: 2 17:05:08 245.291954 36.735025 BFGS: 3 17:05:08 180.201485 29.768083 BFGS: 4 17:05:09 131.979819 26.296066 BFGS: 5 17:05:09 91.728495 22.873847 BFGS: 6 17:05:09 58.581865 20.136457 BFGS: 7 17:05:09 29.922352 17.666666 BFGS: 8 17:05:10 6.173771 15.573639 BFGS: 9 17:05:10 -13.593064 13.783948 BFGS: 10 17:05:10 -30.366835 12.222290 BFGS: 11 17:05:11 -44.767150 10.833720 BFGS: 12 17:05:11 -57.165588 9.595962 BFGS: 13 17:05:11 -67.824047 8.589473 BFGS: 14 17:05:11 -77.036516 7.793044 BFGS: 15 17:05:11 -85.117524 7.111574 BFGS: 16 17:05:12 -92.340888 6.519909 BFGS: 17 17:05:12 -98.914690 5.992895 BFGS: 18 17:05:12 -104.990415 5.506883 BFGS: 19 17:05:12 -110.678419 5.039951 BFGS: 20 17:05:12 -116.047086 4.573237 BFGS: 21 17:05:13 -121.117238 4.092046 BFGS: 22 17:05:13 -125.860132 3.588424 BFGS: 23 17:05:13 -129.933138 3.133245 BFGS: 24 17:05:13 -133.216357 2.781146 BFGS: 25 17:05:14 -135.812343 2.419666 BFGS: 26 17:05:14 -137.814686 2.047235 BFGS: 27 17:05:14 -139.307384 1.666271 BFGS: 28 17:05:14 -140.369784 1.345697 BFGS: 29 17:05:14 -141.036689 1.133644 BFGS: 30 17:05:15 -141.474164 1.047224 BFGS: 31 17:05:15 -141.838630 1.067151 BFGS: 32 17:05:15 -142.187895 1.049195 BFGS: 33 17:05:15 -142.523232 1.008458 BFGS: 34 17:05:16 -142.837131 0.955234 BFGS: 35 17:05:16 -143.123831 0.896930 BFGS: 36 17:05:16 -143.381558 0.838795 BFGS: 37 17:05:17 -143.612150 0.784298 BFGS: 38 17:05:17 -143.819710 0.735450 BFGS: 39 17:05:17 -144.009216 0.693142 BFGS: 40 17:05:17 -144.185486 0.657457 BFGS: 41 17:05:18 -144.352588 0.627949 BFGS: 42 17:05:18 -144.513615 0.615487 BFGS: 43 17:05:18 -144.670697 0.611332 BFGS: 44 17:05:19 -144.825163 0.598559 BFGS: 45 17:05:19 -144.977749 0.603067 BFGS: 46 17:05:19 -145.128801 0.629979 BFGS: 47 17:05:19 -145.278435 0.650140 BFGS: 48 17:05:20 -145.426651 0.664264 BFGS: 49 17:05:20 -145.573399 0.672994 BFGS: 50 17:05:20 -145.718624 0.676888 BFGS: 51 17:05:20 -145.862291 0.676412 BFGS: 52 17:05:21 -146.004391 0.671950 BFGS: 53 17:05:21 -146.144942 0.663802 BFGS: 54 17:05:21 -146.283975 0.652201 BFGS: 55 17:05:21 -146.421535 0.637322 BFGS: 56 17:05:22 -146.557664 0.619290 BFGS: 57 17:05:22 -146.692399 0.598200 BFGS: 58 17:05:22 -146.825769 0.574116 BFGS: 59 17:05:22 -146.957794 0.547084 BFGS: 60 17:05:22 -147.088488 0.551698 BFGS: 61 17:05:23 -147.217865 0.558332 BFGS: 62 17:05:23 -147.345942 0.565989 BFGS: 63 17:05:23 -147.472745 0.574763 BFGS: 64 17:05:23 -147.598314 0.594831 BFGS: 65 17:05:23 -147.722701 0.613733 BFGS: 66 17:05:24 -147.845980 0.629744 BFGS: 67 17:05:24 -147.968242 0.642633 BFGS: 68 17:05:24 -148.089609 0.652133 BFGS: 69 17:05:24 -148.210240 0.657926 BFGS: 70 17:05:25 -148.330366 0.668215 BFGS: 71 17:05:25 -148.450331 0.683573 BFGS: 72 17:05:25 -148.570673 0.697568 BFGS: 73 17:05:25 -148.692253 0.708908 BFGS: 74 17:05:25 -148.816456 0.715871 BFGS: 75 17:05:26 -148.945459 0.716188 BFGS: 76 17:05:26 -149.082481 0.706905 BFGS: 77 17:05:26 -149.231516 0.684293 BFGS: 78 17:05:27 -149.395195 0.643851 BFGS: 79 17:05:27 -149.542512 0.592943 BFGS: 80 17:05:27 -149.682158 0.531893 BFGS: 81 17:05:27 -149.821330 0.458614 BFGS: 82 17:05:27 -149.960882 0.370462 BFGS: 83 17:05:28 -150.088862 0.329031 BFGS: 84 17:05:28 -150.181465 0.284584 BFGS: 85 17:05:28 -150.257386 0.296531 BFGS: 86 17:05:28 -150.323945 0.308641 BFGS: 87 17:05:28 -150.384832 0.314055 BFGS: 88 17:05:29 -150.442269 0.316270 BFGS: 89 17:05:29 -150.497739 0.321611 BFGS: 90 17:05:29 -150.552401 0.344705 BFGS: 91 17:05:30 -150.607739 0.372062 BFGS: 92 17:05:30 -150.668048 0.403156 BFGS: 93 17:05:30 -150.736228 0.438249 BFGS: 94 17:05:30 -150.813875 0.477885 BFGS: 95 17:05:30 -150.901716 0.522463 BFGS: 96 17:05:31 -150.999920 0.572055 BFGS: 97 17:05:31 -151.108247 0.626385 BFGS: 98 17:05:31 -151.226105 0.684861 BFGS: 99 17:05:31 -151.352598 0.746620 BFGS: 100 17:05:32 -151.486604 0.810579 BFGS: 101 17:05:32 -151.626850 0.875476 BFGS: 102 17:05:32 -151.772002 0.939918 BFGS: 103 17:05:32 -151.920752 1.002409 BFGS: 104 17:05:32 -152.071993 1.061277 BFGS: 105 17:05:33 -152.226697 1.112415 BFGS: 106 17:05:33 -152.422249 1.128451 BFGS: 107 17:05:33 -152.621571 1.102957 BFGS: 108 17:05:34 -152.850077 1.127876 BFGS: 109 17:05:34 -153.063104 1.174723 BFGS: 110 17:05:34 -153.264488 1.222898 BFGS: 111 17:05:35 -153.454220 1.265789 BFGS: 112 17:05:35 -153.632477 1.304000 BFGS: 113 17:05:35 -153.799654 1.337736 BFGS: 114 17:05:35 -153.956495 1.367360 BFGS: 115 17:05:36 -154.104032 1.393189 BFGS: 116 17:05:36 -154.243497 1.415605 BFGS: 117 17:05:36 -154.376228 1.434974 BFGS: 118 17:05:37 -154.503558 1.451679 BFGS: 119 17:05:37 -154.626720 1.466066 BFGS: 120 17:05:37 -154.746770 1.478451 BFGS: 121 17:05:37 -154.864553 1.489085 BFGS: 122 17:05:38 -154.980704 1.498153 BFGS: 123 17:05:38 -155.095688 1.505765 BFGS: 124 17:05:38 -155.209855 1.511963 BFGS: 125 17:05:39 -155.323506 1.516716 BFGS: 126 17:05:39 -155.436954 1.519942 BFGS: 127 17:05:39 -155.550575 1.521498 BFGS: 128 17:05:40 -155.664849 1.521200 BFGS: 129 17:05:40 -155.780387 1.518814 BFGS: 130 17:05:40 -155.897948 1.514072 BFGS: 131 17:05:40 -156.018451 1.506639 BFGS: 132 17:05:40 -156.142976 1.496149 BFGS: 133 17:05:41 -156.272787 1.482109 BFGS: 134 17:05:41 -156.409337 1.463986 BFGS: 135 17:05:41 -156.554345 1.440968 BFGS: 136 17:05:42 -156.709837 1.412161 BFGS: 137 17:05:42 -156.878401 1.375953 BFGS: 138 17:05:42 -157.063343 1.330518 BFGS: 139 17:05:42 -157.269636 1.271623 BFGS: 140 17:05:42 -157.504674 1.193839 BFGS: 141 17:05:43 -157.783687 1.077811 BFGS: 142 17:05:43 -158.080199 0.977267 BFGS: 143 17:05:43 -158.315300 0.985080 BFGS: 144 17:05:43 -158.478947 0.945442 BFGS: 145 17:05:43 -158.595076 0.939513 BFGS: 146 17:05:44 -158.699280 0.939273 BFGS: 147 17:05:44 -158.802302 0.949844 BFGS: 148 17:05:44 -158.903977 0.957542 BFGS: 149 17:05:45 -159.006188 0.964001 BFGS: 150 17:05:45 -159.113080 0.966563 BFGS: 151 17:05:45 -159.237976 0.963072 BFGS: 152 17:05:45 -159.364144 0.944649 BFGS: 153 17:05:46 -159.522802 0.905255 BFGS: 154 17:05:46 -159.641160 0.862597 BFGS: 155 17:05:46 -159.736671 0.814838 BFGS: 156 17:05:46 -159.822863 0.755356 BFGS: 157 17:05:47 -159.904085 0.676877 BFGS: 158 17:05:47 -159.983015 0.576033 BFGS: 159 17:05:47 -160.064096 0.461156 BFGS: 160 17:05:47 -160.155257 0.443962 BFGS: 161 17:05:48 -160.268451 0.378710 BFGS: 162 17:05:48 -160.343816 0.383577 BFGS: 163 17:05:48 -160.415935 0.332769 BFGS: 164 17:05:49 -160.455431 0.270137 BFGS: 165 17:05:49 -160.486360 0.268926 BFGS: 166 17:05:49 -160.518347 0.289411 BFGS: 167 17:05:49 -160.561141 0.340118 BFGS: 168 17:05:49 -160.631191 0.372343 BFGS: 169 17:05:50 -160.702130 0.344538 BFGS: 170 17:05:50 -160.761083 0.267348 BFGS: 171 17:05:50 -160.806402 0.233715 BFGS: 172 17:05:51 -160.848585 0.260556 BFGS: 173 17:05:51 -160.879707 0.270498 BFGS: 174 17:05:51 -160.899368 0.239332 BFGS: 175 17:05:51 -160.915074 0.205227 BFGS: 176 17:05:52 -160.929946 0.183390 BFGS: 177 17:05:52 -160.949093 0.165002 BFGS: 178 17:05:52 -160.964585 0.149706 BFGS: 179 17:05:52 -160.975216 0.133969 BFGS: 180 17:05:52 -160.982969 0.114155 BFGS: 181 17:05:53 -160.990234 0.114400 BFGS: 182 17:05:53 -160.997010 0.121585 BFGS: 183 17:05:53 -161.003845 0.116537 BFGS: 184 17:05:53 -161.011384 0.106409 BFGS: 185 17:05:54 -161.019074 0.108423 BFGS: 186 17:05:54 -161.024629 0.099376 BFGS: 187 17:05:54 -161.027409 0.088012 BFGS: 188 17:05:55 -161.029185 0.079578 BFGS: 189 17:05:55 -161.031371 0.071738 BFGS: 190 17:05:55 -161.033875 0.067020 BFGS: 191 17:05:55 -161.035982 0.070099 BFGS: 192 17:05:55 -161.037471 0.075294 BFGS: 193 17:05:56 -161.038944 0.079359 BFGS: 194 17:05:56 -161.041105 0.078462 BFGS: 195 17:05:56 -161.044221 0.068294 BFGS: 196 17:05:57 -161.047869 0.072448 BFGS: 197 17:05:57 -161.051192 0.061688 BFGS: 198 17:05:57 -161.053752 0.063471 BFGS: 199 17:05:57 -161.055690 0.059265 BFGS: 200 17:05:58 -161.057261 0.046921 BFGS: 201 17:05:58 -161.058733 0.041413 BFGS: 202 17:05:58 -161.060559 0.044387 BFGS: 203 17:05:58 -161.063195 0.055472 BFGS: 204 17:05:59 -161.066441 0.065418 BFGS: 205 17:05:59 -161.069130 0.057751 BFGS: 206 17:05:59 -161.070513 0.047197 BFGS: 207 17:06:00 -161.071100 0.033316 BFGS: 208 17:06:00 -161.071496 0.029066 BFGS: 209 17:06:00 -161.071888 0.029900 BFGS: 210 17:06:00 -161.072239 0.025826 BFGS: 211 17:06:00 -161.072542 0.018385 BFGS: 212 17:06:01 -161.072810 0.018128 BFGS: 213 17:06:01 -161.073062 0.015455 BFGS: 214 17:06:01 -161.073305 0.018598 BFGS: 215 17:06:01 -161.073545 0.020782 BFGS: 216 17:06:01 -161.073782 0.019593 BFGS: 217 17:06:02 -161.074000 0.015723 BFGS: 218 17:06:02 -161.074169 0.012574 BFGS: 219 17:06:02 -161.074274 0.010325 BFGS: 220 17:06:02 -161.074335 0.010213 BFGS: 221 17:06:03 -161.074387 0.009514 BFGS: 222 17:06:03 -161.074447 0.008641 BFGS: 223 17:06:03 -161.074510 0.007332 BFGS: 224 17:06:03 -161.074553 0.007482 BFGS: 225 17:06:03 -161.074571 0.007987 BFGS: 226 17:06:04 -161.074579 0.008100 BFGS: 227 17:06:04 -161.074588 0.007948 BFGS: 228 17:06:04 -161.074600 0.007405 BFGS: 229 17:06:04 -161.074613 0.006457 BFGS: 230 17:06:05 -161.074626 0.006482 BFGS: 231 17:06:05 -161.074638 0.007527 BFGS: 232 17:06:05 -161.074648 0.008252 BFGS: 233 17:06:05 -161.074657 0.008484 BFGS: 234 17:06:06 -161.074665 0.008328 BFGS: 235 17:06:06 -161.074674 0.007945 BFGS: 236 17:06:06 -161.074691 0.007316 BFGS: 237 17:06:07 -161.074719 0.006421 BFGS: 238 17:06:07 -161.074757 0.006218 BFGS: 239 17:06:07 -161.074791 0.005358 BFGS: 240 17:06:07 -161.074808 0.004773 BFGS: 241 17:06:07 -161.074815 0.004765 BFGS: 242 17:06:08 -161.074820 0.004602 BFGS: 243 17:06:08 -161.074829 0.004111 BFGS: 244 17:06:08 -161.074844 0.005816 BFGS: 245 17:06:08 -161.074866 0.006351 BFGS: 246 17:06:09 -161.074888 0.004471 BFGS: 247 17:06:09 -161.074898 0.001545 BFGS: 248 17:06:09 -161.074900 0.000849 BFGS: 249 17:06:10 -161.074901 0.000886 BFGS: 250 17:06:10 -161.074901 0.000895 BFGS: 251 17:06:10 -161.074901 0.000898 BFGS: 252 17:06:10 -161.074901 0.000887 BFGS: 253 17:06:11 -161.074901 0.000844 BFGS: 254 17:06:11 -161.074902 0.000749 BFGS: 255 17:06:11 -161.074904 0.000943 BFGS: 256 17:06:11 -161.074906 0.000808 BFGS: 257 17:06:12 -161.074907 0.000357 BFGS: 258 17:06:12 -161.074908 0.000059 BFGS: 259 17:06:12 -161.074908 0.000005 BFGS: 260 17:06:13 -161.074908 0.000001 BFGS: 261 17:06:13 -161.074908 0.000000 BFGS: 262 17:06:13 -161.074908 0.000000 BFGS: 263 17:06:13 -161.074908 0.000000 BFGS: 264 17:06:14 -161.074908 0.000000 BFGS: 265 17:06:14 -161.074908 0.000000 Minimization converged after 265 steps. Maximum force component: 3.6195462165683487e-09 eV/Angstrom Maximum stress component: 2.495653006674087e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.697649 0.26377714 0.05505633] [0.302351 0.26377714 0.44494367] [0.197649 0.76377714 0.05505633] [0.802351 0.76377714 0.44494367] [0.302351 0.73622286 0.94494367] [0.697649 0.73622286 0.55505633] [0.802351 0.23622286 0.94494367] [0.197649 0.23622286 0.55505633] [0.71625817 0.94212663 0.85394783] [0.28374183 0.94212663 0.64605217] [0.21625817 0.44212663 0.85394783] [0.78374183 0.44212663 0.64605217] [0.28374183 0.05787337 0.14605217] [0.71625817 0.05787337 0.35394783] [0.78374183 0.55787337 0.14605217] [0.21625817 0.55787337 0.35394783] [0.61669384 0.0203232 0.00774937] [0.38330616 0.0203232 0.49225063] [0.11669384 0.5203232 0.00774937] [0.88330616 0.5203232 0.49225063] [0.38330616 0.9796768 0.99225063] [0.61669384 0.9796768 0.50774937] [0.88330616 0.4796768 0.99225063] [0.11669384 0.4796768 0.50774937] [0.68090247 0.75562169 0.17589116] [0.31909753 0.75562169 0.32410884] [0.18090247 0.25562169 0.17589116] [0.81909753 0.25562169 0.32410884] [0.31909753 0.24437831 0.82410884] [0.68090247 0.24437831 0.67589116] [0.81909753 0.74437831 0.82410884] [0.18090247 0.74437831 0.67589116] [0.70616915 0.56832748 0.87352622] [0.29383085 0.56832748 0.62647378] [0.20616915 0.06832748 0.87352622] [0.79383085 0.06832748 0.62647378] [0.29383085 0.43167252 0.12647378] [0.70616915 0.43167252 0.37352622] [0.79383085 0.93167252 0.12647378] [0.20616915 0.93167252 0.37352622] [0.57187714 0.23437454 0.74652966] [0.42812286 0.23437454 0.75347034] [0.07187714 0.73437454 0.74652966] [0.92812286 0.73437454 0.75347034] [0.42812286 0.76562546 0.25347034] [0.57187714 0.76562546 0.24652966] [0.92812286 0.26562546 0.25347034] [0.07187714 0.26562546 0.24652966] [0.49781122 0.33097986 0.51119245] [0.50218878 0.33097986 0.98880755] [0.99781122 0.83097986 0.51119245] [0.00218878 0.83097986 0.98880755] [0.50218878 0.66902014 0.48880755] [0.49781122 0.66902014 0.01119245] [0.00218878 0.16902014 0.48880755] [0.99781122 0.16902014 0.01119245] [0.55557773 0.14435552 0.26183999] [0.44442227 0.14435552 0.23816001] [0.05557773 0.64435552 0.26183999] [0.94442227 0.64435552 0.23816001] [0.44442227 0.85564448 0.73816001] [0.55557773 0.85564448 0.76183999] [0.94442227 0.35564448 0.73816001] [0.05557773 0.35564448 0.76183999]] cellpar = Cell([[27.65943818663646, 5.797051234320429e-18, -0.6743438807505865], [1.9976559148112664e-18, 8.583745137034223, -2.664143553859681e-17], [0.013462526732030163, -2.5578034751899345e-17, 8.752268105917222]]) forces = [[ 5.00422912e-10 3.08398631e-09 -1.80431484e-09] [-5.00422912e-10 3.08398631e-09 1.80431484e-09] [ 5.00422912e-10 3.08398631e-09 -1.80431484e-09] [-5.00422912e-10 3.08398631e-09 1.80431484e-09] [-5.00422912e-10 -3.08398631e-09 1.80431484e-09] [ 5.00422912e-10 -3.08398631e-09 -1.80431484e-09] [-5.00422912e-10 -3.08398631e-09 1.80431484e-09] [ 5.00422912e-10 -3.08398631e-09 -1.80431484e-09] [ 3.61954622e-09 2.41624142e-09 3.06498667e-09] [-3.61954622e-09 2.41624142e-09 -3.06498667e-09] [ 3.61954622e-09 2.41624142e-09 3.06498667e-09] [-3.61954622e-09 2.41624142e-09 -3.06498667e-09] [-3.61954622e-09 -2.41624142e-09 -3.06498667e-09] [ 3.61954622e-09 -2.41624142e-09 3.06498667e-09] [-3.61954622e-09 -2.41624142e-09 -3.06498667e-09] [ 3.61954622e-09 -2.41624142e-09 3.06498667e-09] [-1.48593670e-09 -7.66147469e-10 2.38686772e-10] [ 1.48593670e-09 -7.66147469e-10 -2.38686772e-10] [-1.48593670e-09 -7.66147469e-10 2.38686772e-10] [ 1.48593670e-09 -7.66147469e-10 -2.38686772e-10] [ 1.48593670e-09 7.66147469e-10 -2.38686772e-10] [-1.48593670e-09 7.66147469e-10 2.38686772e-10] [ 1.48593670e-09 7.66147469e-10 -2.38686772e-10] [-1.48593670e-09 7.66147469e-10 2.38686772e-10] [ 2.21820276e-09 -1.79682843e-09 -2.23241159e-10] [-2.21820276e-09 -1.79682843e-09 2.23241159e-10] [ 2.21820276e-09 -1.79682843e-09 -2.23241159e-10] [-2.21820276e-09 -1.79682843e-09 2.23241159e-10] [-2.21820276e-09 1.79682843e-09 2.23241159e-10] [ 2.21820276e-09 1.79682843e-09 -2.23241159e-10] [-2.21820276e-09 1.79682843e-09 2.23241159e-10] [ 2.21820276e-09 1.79682843e-09 -2.23241159e-10] [ 1.23120078e-09 -1.24395125e-09 2.02631095e-10] [-1.23120078e-09 -1.24395125e-09 -2.02631095e-10] [ 1.23120078e-09 -1.24395125e-09 2.02631095e-10] [-1.23120078e-09 -1.24395125e-09 -2.02631095e-10] [-1.23120078e-09 1.24395125e-09 -2.02631095e-10] [ 1.23120078e-09 1.24395125e-09 2.02631095e-10] [-1.23120078e-09 1.24395125e-09 -2.02631095e-10] [ 1.23120078e-09 1.24395125e-09 2.02631095e-10] [-1.52896763e-09 6.87953269e-11 1.06559060e-09] [ 1.52896763e-09 6.87953269e-11 -1.06559060e-09] [-1.52896763e-09 6.87953269e-11 1.06559060e-09] [ 1.52896763e-09 6.87953269e-11 -1.06559060e-09] [ 1.52896763e-09 -6.87953269e-11 -1.06559060e-09] [-1.52896763e-09 -6.87953269e-11 1.06559060e-09] [ 1.52896763e-09 -6.87953269e-11 -1.06559060e-09] [-1.52896763e-09 -6.87953269e-11 1.06559060e-09] [-2.11775594e-09 -1.20304867e-09 3.13402120e-09] [ 2.11775594e-09 -1.20304867e-09 -3.13402120e-09] [-2.11775594e-09 -1.20304867e-09 3.13402120e-09] [ 2.11775594e-09 -1.20304867e-09 -3.13402120e-09] [ 2.11775594e-09 1.20304867e-09 -3.13402120e-09] [-2.11775594e-09 1.20304867e-09 3.13402120e-09] [ 2.11775594e-09 1.20304867e-09 -3.13402120e-09] [-2.11775594e-09 1.20304867e-09 3.13402120e-09] [ 1.16576222e-09 -7.73616531e-10 -4.53756684e-10] [-1.16576222e-09 -7.73616531e-10 4.53756684e-10] [ 1.16576222e-09 -7.73616531e-10 -4.53756684e-10] [-1.16576222e-09 -7.73616531e-10 4.53756684e-10] [-1.16576222e-09 7.73616531e-10 4.53756684e-10] [ 1.16576222e-09 7.73616531e-10 -4.53756684e-10] [-1.16576222e-09 7.73616531e-10 4.53756684e-10] [ 1.16576222e-09 7.73616531e-10 -4.53756684e-10]] stress = [-1.80553812e-11 -2.49565301e-11 1.58544574e-12 3.33572961e-30 -1.42929458e-11 3.56175194e-30] energy per atom = -2.516795431128558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0