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 16:33:38 390.044187 48.974268 BFGS: 1 16:33:38 310.414975 37.613894 BFGS: 2 16:33:38 245.291954 36.735025 BFGS: 3 16:33:38 180.201485 29.768083 BFGS: 4 16:33:39 131.979819 26.296066 BFGS: 5 16:33:39 91.728495 22.873847 BFGS: 6 16:33:39 58.581865 20.136457 BFGS: 7 16:33:39 29.922352 17.666666 BFGS: 8 16:33:39 6.173771 15.573639 BFGS: 9 16:33:39 -13.593064 13.783948 BFGS: 10 16:33:40 -30.366835 12.222290 BFGS: 11 16:33:40 -44.767150 10.833720 BFGS: 12 16:33:40 -57.165588 9.595962 BFGS: 13 16:33:40 -67.824047 8.589473 BFGS: 14 16:33:40 -77.036516 7.793044 BFGS: 15 16:33:40 -85.117524 7.111574 BFGS: 16 16:33:41 -92.340888 6.519909 BFGS: 17 16:33:41 -98.914690 5.992895 BFGS: 18 16:33:41 -104.990415 5.506883 BFGS: 19 16:33:41 -110.678419 5.039951 BFGS: 20 16:33:41 -116.047086 4.573237 BFGS: 21 16:33:41 -121.117238 4.092046 BFGS: 22 16:33:42 -125.860132 3.588424 BFGS: 23 16:33:42 -129.933138 3.133245 BFGS: 24 16:33:42 -133.216357 2.781146 BFGS: 25 16:33:42 -135.812343 2.419666 BFGS: 26 16:33:42 -137.814686 2.047235 BFGS: 27 16:33:43 -139.307384 1.666271 BFGS: 28 16:33:43 -140.369784 1.345697 BFGS: 29 16:33:43 -141.036689 1.133644 BFGS: 30 16:33:43 -141.474164 1.047224 BFGS: 31 16:33:43 -141.838630 1.067151 BFGS: 32 16:33:43 -142.187895 1.049195 BFGS: 33 16:33:44 -142.523232 1.008458 BFGS: 34 16:33:44 -142.837131 0.955234 BFGS: 35 16:33:44 -143.123831 0.896930 BFGS: 36 16:33:44 -143.381558 0.838795 BFGS: 37 16:33:44 -143.612150 0.784298 BFGS: 38 16:33:44 -143.819710 0.735450 BFGS: 39 16:33:45 -144.009216 0.693142 BFGS: 40 16:33:45 -144.185486 0.657457 BFGS: 41 16:33:45 -144.352588 0.627949 BFGS: 42 16:33:45 -144.513615 0.615487 BFGS: 43 16:33:45 -144.670697 0.611332 BFGS: 44 16:33:46 -144.825163 0.598559 BFGS: 45 16:33:46 -144.977749 0.603067 BFGS: 46 16:33:46 -145.128801 0.629979 BFGS: 47 16:33:46 -145.278435 0.650140 BFGS: 48 16:33:46 -145.426651 0.664264 BFGS: 49 16:33:46 -145.573399 0.672994 BFGS: 50 16:33:47 -145.718624 0.676888 BFGS: 51 16:33:47 -145.862291 0.676412 BFGS: 52 16:33:47 -146.004391 0.671950 BFGS: 53 16:33:47 -146.144942 0.663802 BFGS: 54 16:33:47 -146.283975 0.652201 BFGS: 55 16:33:48 -146.421535 0.637322 BFGS: 56 16:33:48 -146.557664 0.619290 BFGS: 57 16:33:48 -146.692399 0.598200 BFGS: 58 16:33:48 -146.825769 0.574116 BFGS: 59 16:33:48 -146.957794 0.547084 BFGS: 60 16:33:48 -147.088488 0.551698 BFGS: 61 16:33:49 -147.217865 0.558332 BFGS: 62 16:33:49 -147.345942 0.565989 BFGS: 63 16:33:49 -147.472745 0.574763 BFGS: 64 16:33:49 -147.598314 0.594831 BFGS: 65 16:33:49 -147.722701 0.613733 BFGS: 66 16:33:50 -147.845980 0.629744 BFGS: 67 16:33:50 -147.968242 0.642633 BFGS: 68 16:33:50 -148.089609 0.652133 BFGS: 69 16:33:50 -148.210240 0.657926 BFGS: 70 16:33:50 -148.330366 0.668215 BFGS: 71 16:33:50 -148.450331 0.683573 BFGS: 72 16:33:51 -148.570673 0.697568 BFGS: 73 16:33:51 -148.692253 0.708908 BFGS: 74 16:33:51 -148.816456 0.715871 BFGS: 75 16:33:51 -148.945459 0.716188 BFGS: 76 16:33:51 -149.082481 0.706905 BFGS: 77 16:33:52 -149.231516 0.684293 BFGS: 78 16:33:52 -149.395195 0.643851 BFGS: 79 16:33:52 -149.542512 0.592943 BFGS: 80 16:33:52 -149.682158 0.531893 BFGS: 81 16:33:52 -149.821330 0.458614 BFGS: 82 16:33:52 -149.960882 0.370462 BFGS: 83 16:33:53 -150.088862 0.329031 BFGS: 84 16:33:53 -150.181465 0.284584 BFGS: 85 16:33:53 -150.257386 0.296531 BFGS: 86 16:33:53 -150.323945 0.308641 BFGS: 87 16:33:53 -150.384832 0.314055 BFGS: 88 16:33:53 -150.442269 0.316270 BFGS: 89 16:33:53 -150.497739 0.321611 BFGS: 90 16:33:53 -150.552401 0.344705 BFGS: 91 16:33:53 -150.607739 0.372062 BFGS: 92 16:33:53 -150.668048 0.403156 BFGS: 93 16:33:53 -150.736228 0.438249 BFGS: 94 16:33:53 -150.813875 0.477885 BFGS: 95 16:33:54 -150.901716 0.522463 BFGS: 96 16:33:54 -150.999920 0.572055 BFGS: 97 16:33:54 -151.108247 0.626385 BFGS: 98 16:33:54 -151.226105 0.684861 BFGS: 99 16:33:54 -151.352598 0.746620 BFGS: 100 16:33:55 -151.486604 0.810579 BFGS: 101 16:33:55 -151.626850 0.875476 BFGS: 102 16:33:55 -151.772002 0.939918 BFGS: 103 16:33:55 -151.920752 1.002409 BFGS: 104 16:33:55 -152.071993 1.061277 BFGS: 105 16:33:56 -152.226697 1.112415 BFGS: 106 16:33:56 -152.422249 1.128451 BFGS: 107 16:33:56 -152.621571 1.102957 BFGS: 108 16:33:56 -152.850077 1.127876 BFGS: 109 16:33:56 -153.063104 1.174723 BFGS: 110 16:33:56 -153.264488 1.222898 BFGS: 111 16:33:57 -153.454220 1.265789 BFGS: 112 16:33:57 -153.632477 1.304000 BFGS: 113 16:33:57 -153.799654 1.337736 BFGS: 114 16:33:57 -153.956495 1.367360 BFGS: 115 16:33:58 -154.104032 1.393189 BFGS: 116 16:33:58 -154.243497 1.415605 BFGS: 117 16:33:58 -154.376228 1.434974 BFGS: 118 16:33:58 -154.503558 1.451679 BFGS: 119 16:33:59 -154.626720 1.466066 BFGS: 120 16:33:59 -154.746770 1.478451 BFGS: 121 16:33:59 -154.864553 1.489085 BFGS: 122 16:33:59 -154.980704 1.498153 BFGS: 123 16:34:00 -155.095688 1.505765 BFGS: 124 16:34:00 -155.209855 1.511963 BFGS: 125 16:34:00 -155.323506 1.516716 BFGS: 126 16:34:00 -155.436954 1.519942 BFGS: 127 16:34:00 -155.550575 1.521498 BFGS: 128 16:34:01 -155.664849 1.521200 BFGS: 129 16:34:01 -155.780387 1.518814 BFGS: 130 16:34:01 -155.897948 1.514072 BFGS: 131 16:34:01 -156.018451 1.506639 BFGS: 132 16:34:01 -156.142976 1.496149 BFGS: 133 16:34:02 -156.272787 1.482109 BFGS: 134 16:34:02 -156.409337 1.463986 BFGS: 135 16:34:02 -156.554345 1.440968 BFGS: 136 16:34:02 -156.709837 1.412161 BFGS: 137 16:34:03 -156.878401 1.375953 BFGS: 138 16:34:03 -157.063343 1.330518 BFGS: 139 16:34:03 -157.269635 1.271623 BFGS: 140 16:34:03 -157.504674 1.193839 BFGS: 141 16:34:03 -157.783687 1.077811 BFGS: 142 16:34:04 -158.080199 0.977267 BFGS: 143 16:34:04 -158.315300 0.985080 BFGS: 144 16:34:04 -158.478947 0.945442 BFGS: 145 16:34:04 -158.595076 0.939513 BFGS: 146 16:34:04 -158.699280 0.939273 BFGS: 147 16:34:04 -158.802302 0.949844 BFGS: 148 16:34:04 -158.903977 0.957542 BFGS: 149 16:34:04 -159.006188 0.964001 BFGS: 150 16:34:05 -159.113080 0.966563 BFGS: 151 16:34:05 -159.237976 0.963072 BFGS: 152 16:34:05 -159.364144 0.944649 BFGS: 153 16:34:05 -159.522802 0.905255 BFGS: 154 16:34:05 -159.641160 0.862597 BFGS: 155 16:34:05 -159.736671 0.814838 BFGS: 156 16:34:05 -159.822863 0.755356 BFGS: 157 16:34:05 -159.904085 0.676877 BFGS: 158 16:34:05 -159.983015 0.576033 BFGS: 159 16:34:06 -160.064096 0.461156 BFGS: 160 16:34:06 -160.155257 0.443962 BFGS: 161 16:34:06 -160.268451 0.378710 BFGS: 162 16:34:06 -160.343816 0.383577 BFGS: 163 16:34:06 -160.415935 0.332769 BFGS: 164 16:34:06 -160.455431 0.270137 BFGS: 165 16:34:06 -160.486360 0.268926 BFGS: 166 16:34:06 -160.518347 0.289411 BFGS: 167 16:34:06 -160.561141 0.340118 BFGS: 168 16:34:07 -160.631191 0.372343 BFGS: 169 16:34:07 -160.702130 0.344538 BFGS: 170 16:34:07 -160.761083 0.267348 BFGS: 171 16:34:07 -160.806402 0.233715 BFGS: 172 16:34:07 -160.848585 0.260556 BFGS: 173 16:34:07 -160.879707 0.270498 BFGS: 174 16:34:08 -160.899368 0.239332 BFGS: 175 16:34:08 -160.915074 0.205227 BFGS: 176 16:34:08 -160.929946 0.183390 BFGS: 177 16:34:08 -160.949093 0.165002 BFGS: 178 16:34:08 -160.964585 0.149706 BFGS: 179 16:34:09 -160.975216 0.133969 BFGS: 180 16:34:09 -160.982969 0.114155 BFGS: 181 16:34:09 -160.990234 0.114400 BFGS: 182 16:34:10 -160.997010 0.121585 BFGS: 183 16:34:10 -161.003845 0.116537 BFGS: 184 16:34:10 -161.011384 0.106409 BFGS: 185 16:34:10 -161.019074 0.108423 BFGS: 186 16:34:10 -161.024629 0.099376 BFGS: 187 16:34:10 -161.027409 0.088012 BFGS: 188 16:34:11 -161.029185 0.079578 BFGS: 189 16:34:11 -161.031371 0.071738 BFGS: 190 16:34:11 -161.033875 0.067020 BFGS: 191 16:34:11 -161.035982 0.070099 BFGS: 192 16:34:11 -161.037471 0.075294 BFGS: 193 16:34:11 -161.038944 0.079359 BFGS: 194 16:34:11 -161.041105 0.078462 BFGS: 195 16:34:12 -161.044221 0.068294 BFGS: 196 16:34:12 -161.047869 0.072448 BFGS: 197 16:34:12 -161.051192 0.061688 BFGS: 198 16:34:12 -161.053752 0.063471 BFGS: 199 16:34:12 -161.055690 0.059265 BFGS: 200 16:34:12 -161.057261 0.046921 BFGS: 201 16:34:12 -161.058733 0.041413 BFGS: 202 16:34:13 -161.060559 0.044387 BFGS: 203 16:34:13 -161.063195 0.055472 BFGS: 204 16:34:13 -161.066441 0.065418 BFGS: 205 16:34:13 -161.069130 0.057751 BFGS: 206 16:34:13 -161.070513 0.047197 BFGS: 207 16:34:13 -161.071100 0.033316 BFGS: 208 16:34:14 -161.071496 0.029066 BFGS: 209 16:34:14 -161.071888 0.029900 BFGS: 210 16:34:14 -161.072239 0.025826 BFGS: 211 16:34:14 -161.072542 0.018385 BFGS: 212 16:34:14 -161.072810 0.018128 BFGS: 213 16:34:15 -161.073062 0.015455 BFGS: 214 16:34:15 -161.073305 0.018598 BFGS: 215 16:34:15 -161.073545 0.020782 BFGS: 216 16:34:15 -161.073782 0.019593 BFGS: 217 16:34:15 -161.074000 0.015723 BFGS: 218 16:34:16 -161.074169 0.012574 BFGS: 219 16:34:16 -161.074274 0.010325 BFGS: 220 16:34:16 -161.074335 0.010213 BFGS: 221 16:34:16 -161.074387 0.009514 BFGS: 222 16:34:16 -161.074447 0.008641 BFGS: 223 16:34:17 -161.074510 0.007332 BFGS: 224 16:34:17 -161.074553 0.007482 BFGS: 225 16:34:17 -161.074571 0.007987 BFGS: 226 16:34:17 -161.074579 0.008100 BFGS: 227 16:34:18 -161.074588 0.007948 BFGS: 228 16:34:18 -161.074600 0.007405 BFGS: 229 16:34:18 -161.074613 0.006457 BFGS: 230 16:34:18 -161.074626 0.006482 BFGS: 231 16:34:18 -161.074638 0.007527 BFGS: 232 16:34:19 -161.074648 0.008252 BFGS: 233 16:34:19 -161.074657 0.008484 BFGS: 234 16:34:19 -161.074665 0.008328 BFGS: 235 16:34:19 -161.074674 0.007945 BFGS: 236 16:34:19 -161.074691 0.007316 BFGS: 237 16:34:20 -161.074719 0.006421 BFGS: 238 16:34:20 -161.074757 0.006218 BFGS: 239 16:34:20 -161.074791 0.005358 BFGS: 240 16:34:20 -161.074808 0.004773 BFGS: 241 16:34:20 -161.074815 0.004765 BFGS: 242 16:34:20 -161.074820 0.004602 BFGS: 243 16:34:20 -161.074829 0.004111 BFGS: 244 16:34:20 -161.074844 0.005816 BFGS: 245 16:34:20 -161.074866 0.006351 BFGS: 246 16:34:20 -161.074888 0.004471 BFGS: 247 16:34:21 -161.074898 0.001545 BFGS: 248 16:34:21 -161.074900 0.000849 BFGS: 249 16:34:21 -161.074901 0.000886 BFGS: 250 16:34:21 -161.074901 0.000895 BFGS: 251 16:34:21 -161.074901 0.000898 BFGS: 252 16:34:21 -161.074901 0.000887 BFGS: 253 16:34:21 -161.074901 0.000844 BFGS: 254 16:34:21 -161.074902 0.000749 BFGS: 255 16:34:21 -161.074904 0.000943 BFGS: 256 16:34:21 -161.074906 0.000808 BFGS: 257 16:34:22 -161.074907 0.000357 BFGS: 258 16:34:22 -161.074908 0.000059 BFGS: 259 16:34:22 -161.074908 0.000005 BFGS: 260 16:34:22 -161.074908 0.000001 BFGS: 261 16:34:22 -161.074908 0.000000 BFGS: 262 16:34:22 -161.074908 0.000000 BFGS: 263 16:34:22 -161.074908 0.000000 BFGS: 264 16:34:22 -161.074908 0.000000 BFGS: 265 16:34:23 -161.074908 0.000000 Minimization converged after 265 steps. Maximum force component: 3.61959201456916e-09 eV/Angstrom Maximum stress component: 2.4956467985657102e-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([[27.659438186636567, -4.9430831365413134e-18, -0.6743438807470015], [-1.8282007430393456e-18, 8.583745137034214, 1.387113887949646e-17], [0.013462526730909256, 1.2891286550992093e-17, 8.75226810591723]]) forces = [[ 5.00465214e-10 3.08400842e-09 -1.80426054e-09] [-5.00465214e-10 3.08400842e-09 1.80426054e-09] [ 5.00465214e-10 3.08400842e-09 -1.80426054e-09] [-5.00465214e-10 3.08400842e-09 1.80426054e-09] [-5.00465214e-10 -3.08400842e-09 1.80426054e-09] [ 5.00465214e-10 -3.08400842e-09 -1.80426054e-09] [-5.00465214e-10 -3.08400842e-09 1.80426054e-09] [ 5.00465214e-10 -3.08400842e-09 -1.80426054e-09] [ 3.61959201e-09 2.41617892e-09 3.06495777e-09] [-3.61959201e-09 2.41617892e-09 -3.06495777e-09] [ 3.61959201e-09 2.41617892e-09 3.06495777e-09] [-3.61959201e-09 2.41617892e-09 -3.06495777e-09] [-3.61959201e-09 -2.41617892e-09 -3.06495777e-09] [ 3.61959201e-09 -2.41617892e-09 3.06495777e-09] [-3.61959201e-09 -2.41617892e-09 -3.06495777e-09] [ 3.61959201e-09 -2.41617892e-09 3.06495777e-09] [-1.48597313e-09 -7.66153492e-10 2.38649409e-10] [ 1.48597313e-09 -7.66153492e-10 -2.38649409e-10] [-1.48597313e-09 -7.66153492e-10 2.38649409e-10] [ 1.48597313e-09 -7.66153492e-10 -2.38649409e-10] [ 1.48597313e-09 7.66153492e-10 -2.38649409e-10] [-1.48597313e-09 7.66153492e-10 2.38649409e-10] [ 1.48597313e-09 7.66153492e-10 -2.38649409e-10] [-1.48597313e-09 7.66153492e-10 2.38649409e-10] [ 2.21819976e-09 -1.79686701e-09 -2.23264131e-10] [-2.21819976e-09 -1.79686701e-09 2.23264131e-10] [ 2.21819976e-09 -1.79686701e-09 -2.23264131e-10] [-2.21819976e-09 -1.79686701e-09 2.23264131e-10] [-2.21819976e-09 1.79686701e-09 2.23264131e-10] [ 2.21819976e-09 1.79686701e-09 -2.23264131e-10] [-2.21819976e-09 1.79686701e-09 2.23264131e-10] [ 2.21819976e-09 1.79686701e-09 -2.23264131e-10] [ 1.23121520e-09 -1.24392478e-09 2.02600159e-10] [-1.23121520e-09 -1.24392478e-09 -2.02600159e-10] [ 1.23121520e-09 -1.24392478e-09 2.02600159e-10] [-1.23121520e-09 -1.24392478e-09 -2.02600159e-10] [-1.23121520e-09 1.24392478e-09 -2.02600159e-10] [ 1.23121520e-09 1.24392478e-09 2.02600159e-10] [-1.23121520e-09 1.24392478e-09 -2.02600159e-10] [ 1.23121520e-09 1.24392478e-09 2.02600159e-10] [-1.52897080e-09 6.87911036e-11 1.06563239e-09] [ 1.52897080e-09 6.87911036e-11 -1.06563239e-09] [-1.52897080e-09 6.87911036e-11 1.06563239e-09] [ 1.52897080e-09 6.87911036e-11 -1.06563239e-09] [ 1.52897080e-09 -6.87911036e-11 -1.06563239e-09] [-1.52897080e-09 -6.87911036e-11 1.06563239e-09] [ 1.52897080e-09 -6.87911036e-11 -1.06563239e-09] [-1.52897080e-09 -6.87911036e-11 1.06563239e-09] [-2.11779021e-09 -1.20307062e-09 3.13407351e-09] [ 2.11779021e-09 -1.20307062e-09 -3.13407351e-09] [-2.11779021e-09 -1.20307062e-09 3.13407351e-09] [ 2.11779021e-09 -1.20307062e-09 -3.13407351e-09] [ 2.11779021e-09 1.20307062e-09 -3.13407351e-09] [-2.11779021e-09 1.20307062e-09 3.13407351e-09] [ 2.11779021e-09 1.20307062e-09 -3.13407351e-09] [-2.11779021e-09 1.20307062e-09 3.13407351e-09] [ 1.16581608e-09 -7.73644671e-10 -4.53737739e-10] [-1.16581608e-09 -7.73644671e-10 4.53737739e-10] [ 1.16581608e-09 -7.73644671e-10 -4.53737739e-10] [-1.16581608e-09 -7.73644671e-10 4.53737739e-10] [-1.16581608e-09 7.73644671e-10 4.53737739e-10] [ 1.16581608e-09 7.73644671e-10 -4.53737739e-10] [-1.16581608e-09 7.73644671e-10 4.53737739e-10] [ 1.16581608e-09 7.73644671e-10 -4.53737739e-10]] stress = [-1.80549050e-11 -2.49564680e-11 1.58613045e-12 -3.05275672e-30 -1.42928684e-11 -3.25951945e-30] energy per atom = -2.5167954311285556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0