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 16:22:20 390.044187 48.9743 BFGS: 1 16:22:20 310.414975 37.6139 BFGS: 2 16:22:20 245.291954 36.7350 BFGS: 3 16:22:20 180.201485 29.7681 BFGS: 4 16:22:20 131.979819 26.2961 BFGS: 5 16:22:20 91.728495 22.8738 BFGS: 6 16:22:20 58.581865 20.1365 BFGS: 7 16:22:20 29.922352 17.6667 BFGS: 8 16:22:20 6.173771 15.5736 BFGS: 9 16:22:20 -13.593064 13.7839 BFGS: 10 16:22:20 -30.366835 12.2223 BFGS: 11 16:22:20 -44.767150 10.8337 BFGS: 12 16:22:20 -57.165588 9.5960 BFGS: 13 16:22:20 -67.824047 8.5895 BFGS: 14 16:22:20 -77.036516 7.7930 BFGS: 15 16:22:20 -85.117524 7.1116 BFGS: 16 16:22:20 -92.340888 6.5199 BFGS: 17 16:22:20 -98.914690 5.9929 BFGS: 18 16:22:20 -104.990415 5.5069 BFGS: 19 16:22:20 -110.678419 5.0400 BFGS: 20 16:22:20 -116.047086 4.5732 BFGS: 21 16:22:20 -121.117238 4.0920 BFGS: 22 16:22:20 -125.860132 3.5884 BFGS: 23 16:22:20 -129.933138 3.1332 BFGS: 24 16:22:20 -133.216357 2.7811 BFGS: 25 16:22:21 -135.812343 2.4197 BFGS: 26 16:22:21 -137.814686 2.0472 BFGS: 27 16:22:21 -139.307384 1.6663 BFGS: 28 16:22:21 -140.369784 1.3457 BFGS: 29 16:22:21 -141.036689 1.1336 BFGS: 30 16:22:21 -141.474164 1.0472 BFGS: 31 16:22:21 -141.838630 1.0672 BFGS: 32 16:22:21 -142.187895 1.0492 BFGS: 33 16:22:21 -142.523232 1.0085 BFGS: 34 16:22:21 -142.837131 0.9552 BFGS: 35 16:22:21 -143.123831 0.8969 BFGS: 36 16:22:21 -143.381558 0.8388 BFGS: 37 16:22:21 -143.612150 0.7843 BFGS: 38 16:22:21 -143.819710 0.7354 BFGS: 39 16:22:21 -144.009216 0.6931 BFGS: 40 16:22:21 -144.185486 0.6575 BFGS: 41 16:22:21 -144.352588 0.6279 BFGS: 42 16:22:21 -144.513615 0.6155 BFGS: 43 16:22:21 -144.670697 0.6113 BFGS: 44 16:22:21 -144.825163 0.5986 BFGS: 45 16:22:21 -144.977749 0.6031 BFGS: 46 16:22:21 -145.128801 0.6300 BFGS: 47 16:22:21 -145.278435 0.6501 BFGS: 48 16:22:21 -145.426651 0.6643 BFGS: 49 16:22:21 -145.573399 0.6730 BFGS: 50 16:22:21 -145.718624 0.6769 BFGS: 51 16:22:21 -145.862291 0.6764 BFGS: 52 16:22:21 -146.004391 0.6719 BFGS: 53 16:22:21 -146.144942 0.6638 BFGS: 54 16:22:21 -146.283975 0.6522 BFGS: 55 16:22:21 -146.421535 0.6373 BFGS: 56 16:22:21 -146.557664 0.6193 BFGS: 57 16:22:21 -146.692399 0.5982 BFGS: 58 16:22:21 -146.825769 0.5741 BFGS: 59 16:22:21 -146.957794 0.5471 BFGS: 60 16:22:21 -147.088488 0.5517 BFGS: 61 16:22:21 -147.217865 0.5583 BFGS: 62 16:22:21 -147.345942 0.5660 BFGS: 63 16:22:21 -147.472745 0.5748 BFGS: 64 16:22:21 -147.598314 0.5948 BFGS: 65 16:22:21 -147.722701 0.6137 BFGS: 66 16:22:21 -147.845980 0.6297 BFGS: 67 16:22:21 -147.968242 0.6426 BFGS: 68 16:22:21 -148.089609 0.6521 BFGS: 69 16:22:21 -148.210240 0.6579 BFGS: 70 16:22:21 -148.330366 0.6682 BFGS: 71 16:22:22 -148.450331 0.6836 BFGS: 72 16:22:22 -148.570673 0.6976 BFGS: 73 16:22:22 -148.692253 0.7089 BFGS: 74 16:22:22 -148.816456 0.7159 BFGS: 75 16:22:22 -148.945459 0.7162 BFGS: 76 16:22:22 -149.082481 0.7069 BFGS: 77 16:22:22 -149.231516 0.6843 BFGS: 78 16:22:22 -149.395195 0.6439 BFGS: 79 16:22:22 -149.542512 0.5929 BFGS: 80 16:22:22 -149.682158 0.5319 BFGS: 81 16:22:22 -149.821330 0.4586 BFGS: 82 16:22:22 -149.960882 0.3705 BFGS: 83 16:22:22 -150.088862 0.3290 BFGS: 84 16:22:22 -150.181465 0.2846 BFGS: 85 16:22:22 -150.257386 0.2965 BFGS: 86 16:22:22 -150.323945 0.3086 BFGS: 87 16:22:22 -150.384832 0.3141 BFGS: 88 16:22:22 -150.442269 0.3163 BFGS: 89 16:22:22 -150.497739 0.3216 BFGS: 90 16:22:22 -150.552401 0.3447 BFGS: 91 16:22:22 -150.607739 0.3721 BFGS: 92 16:22:22 -150.668048 0.4032 BFGS: 93 16:22:22 -150.736228 0.4382 BFGS: 94 16:22:22 -150.813875 0.4779 BFGS: 95 16:22:22 -150.901716 0.5225 BFGS: 96 16:22:22 -150.999920 0.5721 BFGS: 97 16:22:22 -151.108247 0.6264 BFGS: 98 16:22:22 -151.226105 0.6849 BFGS: 99 16:22:22 -151.352598 0.7466 BFGS: 100 16:22:22 -151.486604 0.8106 BFGS: 101 16:22:22 -151.626850 0.8755 BFGS: 102 16:22:22 -151.772002 0.9399 BFGS: 103 16:22:22 -151.920752 1.0024 BFGS: 104 16:22:22 -152.071993 1.0613 BFGS: 105 16:22:22 -152.226697 1.1124 BFGS: 106 16:22:22 -152.422249 1.1285 BFGS: 107 16:22:23 -152.621571 1.1030 BFGS: 108 16:22:23 -152.850077 1.1279 BFGS: 109 16:22:23 -153.063104 1.1747 BFGS: 110 16:22:23 -153.264488 1.2229 BFGS: 111 16:22:23 -153.454220 1.2658 BFGS: 112 16:22:23 -153.632477 1.3040 BFGS: 113 16:22:23 -153.799654 1.3377 BFGS: 114 16:22:23 -153.956495 1.3674 BFGS: 115 16:22:23 -154.104032 1.3932 BFGS: 116 16:22:23 -154.243497 1.4156 BFGS: 117 16:22:23 -154.376228 1.4350 BFGS: 118 16:22:23 -154.503558 1.4517 BFGS: 119 16:22:23 -154.626720 1.4661 BFGS: 120 16:22:23 -154.746770 1.4785 BFGS: 121 16:22:23 -154.864553 1.4891 BFGS: 122 16:22:23 -154.980704 1.4982 BFGS: 123 16:22:23 -155.095688 1.5058 BFGS: 124 16:22:23 -155.209855 1.5120 BFGS: 125 16:22:23 -155.323506 1.5167 BFGS: 126 16:22:23 -155.436954 1.5199 BFGS: 127 16:22:23 -155.550575 1.5215 BFGS: 128 16:22:23 -155.664849 1.5212 BFGS: 129 16:22:23 -155.780387 1.5188 BFGS: 130 16:22:23 -155.897948 1.5141 BFGS: 131 16:22:23 -156.018451 1.5066 BFGS: 132 16:22:23 -156.142976 1.4961 BFGS: 133 16:22:23 -156.272787 1.4821 BFGS: 134 16:22:23 -156.409337 1.4640 BFGS: 135 16:22:23 -156.554345 1.4410 BFGS: 136 16:22:23 -156.709837 1.4122 BFGS: 137 16:22:23 -156.878401 1.3760 BFGS: 138 16:22:23 -157.063343 1.3305 BFGS: 139 16:22:23 -157.269636 1.2716 BFGS: 140 16:22:23 -157.504674 1.1938 BFGS: 141 16:22:23 -157.783687 1.0778 BFGS: 142 16:22:23 -158.080199 0.9773 BFGS: 143 16:22:23 -158.315300 0.9851 BFGS: 144 16:22:23 -158.478947 0.9454 BFGS: 145 16:22:23 -158.595076 0.9395 BFGS: 146 16:22:23 -158.699280 0.9393 BFGS: 147 16:22:23 -158.802302 0.9498 BFGS: 148 16:22:23 -158.903977 0.9575 BFGS: 149 16:22:23 -159.006188 0.9640 BFGS: 150 16:22:23 -159.113080 0.9666 BFGS: 151 16:22:23 -159.237976 0.9631 BFGS: 152 16:22:24 -159.364144 0.9446 BFGS: 153 16:22:24 -159.522802 0.9053 BFGS: 154 16:22:24 -159.641160 0.8626 BFGS: 155 16:22:24 -159.736671 0.8148 BFGS: 156 16:22:24 -159.822863 0.7554 BFGS: 157 16:22:24 -159.904085 0.6769 BFGS: 158 16:22:24 -159.983015 0.5760 BFGS: 159 16:22:24 -160.064096 0.4612 BFGS: 160 16:22:24 -160.155257 0.4440 BFGS: 161 16:22:24 -160.268451 0.3787 BFGS: 162 16:22:24 -160.343816 0.3836 BFGS: 163 16:22:24 -160.415935 0.3328 BFGS: 164 16:22:24 -160.455431 0.2701 BFGS: 165 16:22:24 -160.486360 0.2689 BFGS: 166 16:22:24 -160.518347 0.2894 BFGS: 167 16:22:24 -160.561141 0.3401 BFGS: 168 16:22:24 -160.631191 0.3723 BFGS: 169 16:22:24 -160.702130 0.3445 BFGS: 170 16:22:24 -160.761083 0.2673 BFGS: 171 16:22:24 -160.806402 0.2337 BFGS: 172 16:22:24 -160.848585 0.2606 BFGS: 173 16:22:24 -160.879707 0.2705 BFGS: 174 16:22:24 -160.899368 0.2393 BFGS: 175 16:22:24 -160.915074 0.2052 BFGS: 176 16:22:24 -160.929946 0.1834 BFGS: 177 16:22:24 -160.949093 0.1650 BFGS: 178 16:22:24 -160.964585 0.1497 BFGS: 179 16:22:25 -160.975216 0.1340 BFGS: 180 16:22:25 -160.982969 0.1142 BFGS: 181 16:22:25 -160.990234 0.1144 BFGS: 182 16:22:25 -160.997010 0.1216 BFGS: 183 16:22:25 -161.003845 0.1165 BFGS: 184 16:22:25 -161.011384 0.1064 BFGS: 185 16:22:25 -161.019074 0.1084 BFGS: 186 16:22:25 -161.024629 0.0994 BFGS: 187 16:22:25 -161.027409 0.0880 BFGS: 188 16:22:25 -161.029185 0.0796 BFGS: 189 16:22:25 -161.031371 0.0717 BFGS: 190 16:22:25 -161.033875 0.0670 BFGS: 191 16:22:25 -161.035982 0.0701 BFGS: 192 16:22:25 -161.037471 0.0753 BFGS: 193 16:22:25 -161.038944 0.0794 BFGS: 194 16:22:25 -161.041105 0.0785 BFGS: 195 16:22:26 -161.044221 0.0683 BFGS: 196 16:22:26 -161.047869 0.0724 BFGS: 197 16:22:26 -161.051192 0.0617 BFGS: 198 16:22:26 -161.053752 0.0635 BFGS: 199 16:22:26 -161.055690 0.0593 BFGS: 200 16:22:26 -161.057261 0.0469 BFGS: 201 16:22:26 -161.058733 0.0414 BFGS: 202 16:22:26 -161.060559 0.0444 BFGS: 203 16:22:26 -161.063195 0.0555 BFGS: 204 16:22:26 -161.066441 0.0654 BFGS: 205 16:22:26 -161.069130 0.0578 BFGS: 206 16:22:26 -161.070513 0.0472 BFGS: 207 16:22:26 -161.071100 0.0333 BFGS: 208 16:22:26 -161.071496 0.0291 BFGS: 209 16:22:26 -161.071888 0.0299 BFGS: 210 16:22:26 -161.072239 0.0258 BFGS: 211 16:22:27 -161.072542 0.0184 BFGS: 212 16:22:27 -161.072810 0.0181 BFGS: 213 16:22:27 -161.073062 0.0155 BFGS: 214 16:22:27 -161.073305 0.0186 BFGS: 215 16:22:27 -161.073545 0.0208 BFGS: 216 16:22:27 -161.073782 0.0196 BFGS: 217 16:22:27 -161.074000 0.0157 BFGS: 218 16:22:27 -161.074169 0.0126 BFGS: 219 16:22:27 -161.074274 0.0103 BFGS: 220 16:22:27 -161.074335 0.0102 BFGS: 221 16:22:27 -161.074387 0.0095 BFGS: 222 16:22:27 -161.074447 0.0086 BFGS: 223 16:22:27 -161.074510 0.0073 BFGS: 224 16:22:27 -161.074553 0.0075 BFGS: 225 16:22:27 -161.074571 0.0080 BFGS: 226 16:22:28 -161.074579 0.0081 BFGS: 227 16:22:28 -161.074588 0.0079 BFGS: 228 16:22:28 -161.074600 0.0074 BFGS: 229 16:22:28 -161.074613 0.0065 BFGS: 230 16:22:28 -161.074626 0.0065 BFGS: 231 16:22:28 -161.074638 0.0075 BFGS: 232 16:22:28 -161.074648 0.0083 BFGS: 233 16:22:28 -161.074657 0.0085 BFGS: 234 16:22:28 -161.074665 0.0083 BFGS: 235 16:22:28 -161.074674 0.0079 BFGS: 236 16:22:28 -161.074691 0.0073 BFGS: 237 16:22:28 -161.074719 0.0064 BFGS: 238 16:22:29 -161.074757 0.0062 BFGS: 239 16:22:29 -161.074791 0.0054 BFGS: 240 16:22:29 -161.074808 0.0048 BFGS: 241 16:22:29 -161.074815 0.0048 BFGS: 242 16:22:29 -161.074820 0.0046 BFGS: 243 16:22:29 -161.074829 0.0041 BFGS: 244 16:22:29 -161.074844 0.0058 BFGS: 245 16:22:29 -161.074866 0.0064 BFGS: 246 16:22:29 -161.074888 0.0045 BFGS: 247 16:22:29 -161.074898 0.0015 BFGS: 248 16:22:29 -161.074900 0.0008 BFGS: 249 16:22:30 -161.074901 0.0009 BFGS: 250 16:22:30 -161.074901 0.0009 BFGS: 251 16:22:30 -161.074901 0.0009 BFGS: 252 16:22:30 -161.074901 0.0009 BFGS: 253 16:22:30 -161.074901 0.0008 BFGS: 254 16:22:30 -161.074902 0.0007 BFGS: 255 16:22:30 -161.074904 0.0009 BFGS: 256 16:22:30 -161.074906 0.0008 BFGS: 257 16:22:30 -161.074907 0.0004 BFGS: 258 16:22:31 -161.074908 0.0001 BFGS: 259 16:22:31 -161.074908 0.0000 BFGS: 260 16:22:31 -161.074908 0.0000 BFGS: 261 16:22:31 -161.074908 0.0000 BFGS: 262 16:22:31 -161.074908 0.0000 BFGS: 263 16:22:31 -161.074908 0.0000 BFGS: 264 16:22:31 -161.074908 0.0000 BFGS: 265 16:22:31 -161.074908 0.0000 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