element(s): ['B'] AFLOW prototype label: A_hR15_166_ac2h Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8081228', '2.0673177', '0.86537159', '0.69320346', '0.1989522', '0.49400341', '0.16933466'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.86537159] [0.16475042 0.83524958 0.52845304] [0.10822292 0.89177708 0.38578049]] spacegroup = 166 cell = [[5.8081, 0, 0], [-2.90405, 5.0299621477204, 0], [0, 0, 12.0072]] ========================================= Step Time Energy fmax BFGS: 0 15:58:43 -438.994437 11.620243 BFGS: 1 15:58:44 -454.079219 9.670894 BFGS: 2 15:58:44 -458.379699 9.207858 BFGS: 3 15:58:45 -460.978433 8.811872 BFGS: 4 15:58:45 -462.789610 8.489323 BFGS: 5 15:58:46 -464.271120 8.245234 BFGS: 6 15:58:48 -465.596042 8.053940 BFGS: 7 15:58:49 -466.839885 7.893377 BFGS: 8 15:58:50 -468.039913 7.760297 BFGS: 9 15:58:51 -469.215580 7.643001 BFGS: 10 15:58:51 -470.371725 7.538564 BFGS: 11 15:58:52 -471.508760 7.524431 BFGS: 12 15:58:52 -472.627199 7.525908 BFGS: 13 15:58:52 -473.732894 7.546436 BFGS: 14 15:58:53 -474.824054 7.554967 BFGS: 15 15:58:53 -475.904499 7.578869 BFGS: 16 15:58:54 -476.972016 7.592297 BFGS: 17 15:58:55 -478.028919 7.616209 BFGS: 18 15:58:56 -479.073334 7.632461 BFGS: 19 15:58:57 -480.106459 7.654888 BFGS: 20 15:58:57 -481.127369 7.676257 BFGS: 21 15:58:58 -482.138003 7.695850 BFGS: 22 15:58:59 -483.135320 7.712687 BFGS: 23 15:59:00 -484.119406 7.729475 BFGS: 24 15:59:01 -485.089561 7.744087 BFGS: 25 15:59:02 -486.045658 7.757849 BFGS: 26 15:59:03 -486.987233 7.769573 BFGS: 27 15:59:04 -487.914146 7.780052 BFGS: 28 15:59:05 -488.826109 7.788565 BFGS: 29 15:59:06 -489.723049 7.795665 BFGS: 30 15:59:07 -490.604827 7.800887 BFGS: 31 15:59:08 -491.471463 7.804675 BFGS: 32 15:59:09 -492.322950 7.806712 BFGS: 33 15:59:10 -493.159405 7.807391 BFGS: 34 15:59:10 -493.980932 7.806482 BFGS: 35 15:59:11 -494.787738 7.804361 BFGS: 36 15:59:12 -495.580019 7.800841 BFGS: 37 15:59:12 -496.358061 7.796298 BFGS: 38 15:59:13 -497.122136 7.790563 BFGS: 39 15:59:13 -497.872641 7.785045 BFGS: 40 15:59:14 -498.610998 7.777902 BFGS: 41 15:59:14 -499.336366 7.769412 BFGS: 42 15:59:15 -500.049312 7.767019 BFGS: 43 15:59:15 -500.749765 7.756850 BFGS: 44 15:59:16 -501.438928 7.763527 BFGS: 45 15:59:17 -502.118191 7.755857 BFGS: 46 15:59:17 -502.786336 7.744716 BFGS: 47 15:59:18 -503.444742 7.737392 BFGS: 48 15:59:19 -504.093149 7.725019 BFGS: 49 15:59:19 -504.733030 7.718466 BFGS: 50 15:59:20 -505.363948 7.705535 BFGS: 51 15:59:20 -505.987547 7.700523 BFGS: 52 15:59:21 -506.603256 7.687344 BFGS: 53 15:59:22 -507.212918 7.684053 BFGS: 54 15:59:22 -507.815911 7.671611 BFGS: 55 15:59:23 -508.414099 7.669251 BFGS: 56 15:59:23 -509.007451 7.664891 BFGS: 57 15:59:24 -509.597264 7.663821 BFGS: 58 15:59:24 -510.183944 7.670052 BFGS: 59 15:59:24 -510.769226 7.666063 BFGS: 60 15:59:25 -511.353230 7.660263 BFGS: 61 15:59:25 -511.936811 7.654644 BFGS: 62 15:59:26 -512.520691 7.649317 BFGS: 63 15:59:26 -513.113602 7.660404 BFGS: 64 15:59:26 -513.711295 7.681791 BFGS: 65 15:59:27 -514.311192 7.699646 BFGS: 66 15:59:27 -514.933010 7.736065 BFGS: 67 15:59:28 -515.579155 7.781544 BFGS: 68 15:59:28 -516.257982 7.834896 BFGS: 69 15:59:29 -516.975097 7.888365 BFGS: 70 15:59:29 -517.738345 7.948094 BFGS: 71 15:59:30 -518.550169 8.007880 BFGS: 72 15:59:30 -519.415358 8.062420 BFGS: 73 15:59:31 -520.341824 8.111860 BFGS: 74 15:59:31 -521.341719 8.166728 BFGS: 75 15:59:32 -522.421991 8.222549 BFGS: 76 15:59:32 -523.595491 8.288747 BFGS: 77 15:59:33 -524.874687 8.361675 BFGS: 78 15:59:33 -526.273453 8.450115 BFGS: 79 15:59:34 -527.803452 8.551402 BFGS: 80 15:59:34 -529.473909 8.672542 BFGS: 81 15:59:35 -531.288097 8.820239 BFGS: 82 15:59:35 -533.235602 8.987642 BFGS: 83 15:59:36 -535.311785 9.162680 BFGS: 84 15:59:36 -537.502367 9.360863 BFGS: 85 15:59:36 -539.781930 9.564808 BFGS: 86 15:59:37 -542.128303 9.776067 BFGS: 87 15:59:38 -544.525045 9.991239 BFGS: 88 15:59:38 -546.956644 10.207137 BFGS: 89 15:59:39 -549.412957 10.422446 BFGS: 90 15:59:39 -551.881354 10.627721 BFGS: 91 15:59:40 -554.355333 10.824938 BFGS: 92 15:59:41 -556.820062 11.007954 BFGS: 93 15:59:41 -559.278615 11.177608 BFGS: 94 15:59:42 -561.683353 11.331874 BFGS: 95 15:59:42 -564.024785 11.450602 BFGS: 96 15:59:43 -566.299007 11.547119 BFGS: 97 15:59:43 -568.493188 11.616354 BFGS: 98 15:59:44 -570.611762 11.665069 BFGS: 99 15:59:45 -572.653654 11.692747 BFGS: 100 15:59:45 -574.648055 11.710195 BFGS: 101 15:59:46 -576.625079 11.720412 BFGS: 102 15:59:46 -578.608714 11.729401 BFGS: 103 15:59:47 -580.621468 11.740594 BFGS: 104 15:59:47 -582.676103 11.756524 BFGS: 105 15:59:48 -584.792190 11.792794 BFGS: 106 15:59:48 -587.024885 11.827900 BFGS: 107 15:59:49 -589.259324 11.864884 BFGS: 108 15:59:49 -591.638370 11.920934 BFGS: 109 15:59:50 -593.993112 11.977573 BFGS: 110 15:59:50 -596.383496 12.052916 BFGS: 111 15:59:50 -598.779554 12.130865 BFGS: 112 15:59:50 -601.193640 12.222901 BFGS: 113 15:59:50 -603.636505 12.319545 BFGS: 114 15:59:50 -606.110954 12.430808 BFGS: 115 15:59:50 -608.637320 12.541261 BFGS: 116 15:59:50 -611.290669 12.663738 BFGS: 117 15:59:50 -614.191930 12.771011 BFGS: 118 15:59:50 -616.686427 12.899968 BFGS: 119 15:59:50 -619.265731 13.054479 BFGS: 120 15:59:50 -621.874231 13.237862 BFGS: 121 15:59:50 -624.532062 13.427627 BFGS: 122 15:59:50 -627.229024 13.623853 BFGS: 123 15:59:51 -629.970601 13.818814 BFGS: 124 15:59:51 -632.748668 14.009958 BFGS: 125 15:59:51 -635.557085 14.203883 BFGS: 126 15:59:51 -638.394314 14.390707 BFGS: 127 15:59:51 -641.246912 14.572245 BFGS: 128 15:59:51 -644.108334 14.747086 BFGS: 129 15:59:51 -646.970394 14.926520 BFGS: 130 15:59:51 -649.824323 15.091805 BFGS: 131 15:59:51 -652.652798 15.237872 BFGS: 132 15:59:51 -655.449001 15.365631 BFGS: 133 15:59:51 -658.212704 15.479916 BFGS: 134 15:59:51 -660.941742 15.580843 BFGS: 135 15:59:51 -663.630596 15.667410 BFGS: 136 15:59:51 -666.277737 15.742594 BFGS: 137 15:59:51 -668.883183 15.800637 BFGS: 138 15:59:52 -671.435843 15.843170 BFGS: 139 15:59:52 -673.946206 15.873708 BFGS: 140 15:59:52 -676.399293 15.888077 BFGS: 141 15:59:52 -678.811443 15.893126 BFGS: 142 15:59:52 -681.164853 15.885532 BFGS: 143 15:59:52 -683.481564 15.868236 BFGS: 144 15:59:52 -685.734836 15.840384 BFGS: 145 15:59:52 -687.954291 15.800195 BFGS: 146 15:59:52 -690.105141 15.742509 BFGS: 147 15:59:52 -692.236227 15.693241 BFGS: 148 15:59:52 -694.285022 15.617709 BFGS: 149 15:59:52 -696.329110 15.550481 BFGS: 150 15:59:52 -698.289472 15.465712 BFGS: 151 15:59:52 -700.241233 15.381096 BFGS: 152 15:59:52 -702.122783 15.281000 BFGS: 153 15:59:53 -703.978948 15.177867 BFGS: 154 15:59:53 -705.781111 15.064262 BFGS: 155 15:59:53 -707.550680 14.948349 BFGS: 156 15:59:53 -709.275467 14.839865 BFGS: 157 15:59:53 -710.967246 14.728977 BFGS: 158 15:59:53 -712.617295 14.596929 BFGS: 159 15:59:53 -714.235161 14.471000 BFGS: 160 15:59:53 -715.814369 14.332095 BFGS: 161 15:59:53 -717.362435 14.199147 BFGS: 162 15:59:53 -718.875021 14.053976 BFGS: 163 15:59:53 -720.358670 13.908265 BFGS: 164 15:59:53 -721.809413 13.767708 BFGS: 165 15:59:53 -723.233084 13.615504 BFGS: 166 15:59:53 -724.626213 13.460610 BFGS: 167 15:59:54 -725.993848 13.303701 BFGS: 168 15:59:54 -727.333392 13.144088 BFGS: 169 15:59:54 -728.649326 12.982726 BFGS: 170 15:59:54 -729.939591 12.824517 BFGS: 171 15:59:54 -731.209710 12.659536 BFGS: 172 15:59:54 -732.452870 12.490903 BFGS: 173 15:59:54 -733.678947 12.321994 BFGS: 174 15:59:54 -734.879254 12.149387 BFGS: 175 15:59:55 -736.064591 11.978090 BFGS: 176 15:59:55 -737.224907 11.801203 BFGS: 177 15:59:56 -738.372867 11.624235 BFGS: 178 15:59:56 -739.496414 11.443841 BFGS: 179 15:59:57 -740.607692 11.261936 BFGS: 180 15:59:57 -741.697871 11.078336 BFGS: 181 15:59:57 -742.774407 10.898507 BFGS: 182 15:59:58 -743.834426 10.711276 BFGS: 183 15:59:58 -744.877004 10.518501 BFGS: 184 15:59:59 -745.908577 10.328645 BFGS: 185 15:59:59 -746.917578 10.129325 BFGS: 186 15:59:59 -747.922542 9.936719 BFGS: 187 15:59:59 -748.899404 9.731342 BFGS: 188 15:59:59 -749.876465 9.533397 BFGS: 189 15:59:59 -750.825826 9.324926 BFGS: 190 16:00:00 -751.772344 9.122935 BFGS: 191 16:00:00 -752.697070 8.912625 BFGS: 192 16:00:01 -753.613702 8.698128 BFGS: 193 16:00:01 -754.513236 8.485151 BFGS: 194 16:00:01 -755.401143 8.262921 BFGS: 195 16:00:02 -756.275018 8.046889 BFGS: 196 16:00:02 -757.134969 7.816864 BFGS: 197 16:00:03 -757.982880 7.597523 BFGS: 198 16:00:04 -758.815244 7.359967 BFGS: 199 16:00:04 -759.637393 7.153180 BFGS: 200 16:00:05 -760.443252 6.908518 BFGS: 201 16:00:05 -761.239330 6.679614 BFGS: 202 16:00:05 -762.018661 6.430937 BFGS: 203 16:00:06 -762.787087 6.194056 BFGS: 204 16:00:06 -763.539803 6.212356 BFGS: 205 16:00:07 -764.280395 6.359490 BFGS: 206 16:00:07 -765.006212 6.484149 BFGS: 207 16:00:08 -765.718844 6.615929 BFGS: 208 16:00:08 -766.417449 6.728348 BFGS: 209 16:00:09 -767.101921 6.845634 BFGS: 210 16:00:09 -767.773073 6.944421 BFGS: 211 16:00:10 -768.429215 7.051965 BFGS: 212 16:00:10 -769.073127 7.135822 BFGS: 213 16:00:10 -769.700502 7.226650 BFGS: 214 16:00:11 -770.316655 7.293400 BFGS: 215 16:00:12 -770.915929 7.369779 BFGS: 216 16:00:12 -771.505348 7.418534 BFGS: 217 16:00:13 -772.076613 7.484056 BFGS: 218 16:00:13 -772.637731 7.519574 BFGS: 219 16:00:13 -773.181365 7.562908 BFGS: 220 16:00:14 -773.714504 7.586191 BFGS: 221 16:00:14 -774.231078 7.613279 BFGS: 222 16:00:15 -774.736851 7.615551 BFGS: 223 16:00:15 -775.226969 7.620484 BFGS: 224 16:00:15 -775.706440 7.608727 BFGS: 225 16:00:15 -776.167957 7.594668 BFGS: 226 16:00:15 -776.597729 7.561084 BFGS: 227 16:00:15 -777.007362 7.528422 BFGS: 228 16:00:15 -777.389760 7.476175 BFGS: 229 16:00:15 -777.755968 7.425571 BFGS: 230 16:00:15 -778.099443 7.352985 BFGS: 231 16:00:15 -778.430568 7.286353 BFGS: 232 16:00:15 -778.741927 7.193962 BFGS: 233 16:00:15 -779.043910 7.113285 BFGS: 234 16:00:16 -779.329146 7.002583 BFGS: 235 16:00:16 -779.606853 6.906905 BFGS: 236 16:00:16 -779.870838 6.781184 BFGS: 237 16:00:16 -780.128097 6.674797 BFGS: 238 16:00:16 -780.374992 6.538800 BFGS: 239 16:00:16 -780.614545 6.407361 BFGS: 240 16:00:17 -780.846717 6.261652 BFGS: 241 16:00:17 -781.072290 6.127401 BFGS: 242 16:00:18 -781.292300 5.974390 BFGS: 243 16:00:18 -781.504488 5.819259 BFGS: 244 16:00:18 -781.712071 5.653733 BFGS: 245 16:00:19 -781.912905 5.482119 BFGS: 246 16:00:19 -782.109144 5.308382 BFGS: 247 16:00:19 -782.298666 5.126022 BFGS: 248 16:00:20 -782.483630 4.943927 BFGS: 249 16:00:20 -782.661902 4.752353 BFGS: 250 16:00:21 -782.835443 4.562610 BFGS: 251 16:00:21 -783.002189 4.362918 BFGS: 252 16:00:22 -783.163893 4.166246 BFGS: 253 16:00:22 -783.318592 3.959405 BFGS: 254 16:00:23 -783.467832 3.756409 BFGS: 255 16:00:23 -783.609781 3.543299 BFGS: 256 16:00:23 -783.745766 3.334453 BFGS: 257 16:00:24 -783.874123 3.115826 BFGS: 258 16:00:24 -783.995945 2.901477 BFGS: 259 16:00:25 -784.109760 2.677898 BFGS: 260 16:00:25 -784.216417 2.458254 BFGS: 261 16:00:26 -784.314650 2.230013 BFGS: 262 16:00:26 -784.405060 2.005086 BFGS: 263 16:00:27 -784.486853 1.779009 BFGS: 264 16:00:27 -784.559935 1.548864 BFGS: 265 16:00:27 -784.623731 1.311443 BFGS: 266 16:00:28 -784.678531 1.081165 BFGS: 267 16:00:28 -784.723120 0.837376 BFGS: 268 16:00:28 -784.757443 0.627309 BFGS: 269 16:00:29 -784.781043 0.439071 BFGS: 270 16:00:29 -784.792936 0.221227 BFGS: 271 16:00:30 -784.794519 0.145426 BFGS: 272 16:00:30 -784.796185 0.067930 BFGS: 273 16:00:30 -784.797906 0.057154 BFGS: 274 16:00:30 -784.798400 0.022159 BFGS: 275 16:00:30 -784.798456 0.006340 BFGS: 276 16:00:31 -784.798458 0.003271 BFGS: 277 16:00:31 -784.798459 0.000390 BFGS: 278 16:00:31 -784.798459 0.000153 BFGS: 279 16:00:31 -784.798459 0.000032 BFGS: 280 16:00:32 -784.798459 0.000015 BFGS: 281 16:00:32 -784.798459 0.000004 BFGS: 282 16:00:32 -784.798459 0.000001 BFGS: 283 16:00:33 -784.798459 0.000001 BFGS: 284 16:00:33 -784.798459 0.000000 BFGS: 285 16:00:33 -784.798459 0.000000 BFGS: 286 16:00:34 -784.798459 0.000000 BFGS: 287 16:00:34 -784.798459 0.000000 BFGS: 288 16:00:35 -784.798459 0.000000 BFGS: 289 16:00:35 -784.798459 0.000000 Minimization converged after 289 steps. Maximum force component: 7.341016011181964e-09 eV/Angstrom Maximum stress component: 3.0182608779908915e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[1.71193773e-32 7.87491355e-33 3.69778549e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.77860295e-32 7.34107540e-01] [0.00000000e+00 8.82887777e-17 2.65892460e-01] [6.66666667e-01 3.33333333e-01 6.74408737e-02] [6.66666667e-01 3.33333333e-01 5.99225793e-01] [3.33333333e-01 6.66666667e-01 4.00774207e-01] [3.33333333e-01 6.66666667e-01 9.32559126e-01] [2.12091176e-01 7.87908824e-01 5.31197341e-01] [2.12091176e-01 4.24182351e-01 5.31197341e-01] [5.75817649e-01 7.87908824e-01 5.31197341e-01] [7.87908824e-01 2.12091176e-01 4.68802659e-01] [4.24182351e-01 2.12091176e-01 4.68802659e-01] [7.87908824e-01 5.75817649e-01 4.68802659e-01] [8.78757842e-01 1.21242158e-01 8.64530674e-01] [8.78757842e-01 7.57515685e-01 8.64530674e-01] [2.42484315e-01 1.21242158e-01 8.64530674e-01] [4.54575491e-01 5.45424509e-01 8.02135993e-01] [9.08490180e-02 5.45424509e-01 8.02135993e-01] [4.54575491e-01 9.09150982e-01 8.02135993e-01] [5.45424509e-01 4.54575491e-01 1.97864007e-01] [5.45424509e-01 9.08490180e-02 1.97864007e-01] [9.09150982e-01 4.54575491e-01 1.97864007e-01] [1.21242158e-01 8.78757842e-01 1.35469326e-01] [7.57515685e-01 8.78757842e-01 1.35469326e-01] [1.21242158e-01 2.42484315e-01 1.35469326e-01] [1.20741108e-01 8.79258892e-01 3.97809004e-01] [1.20741108e-01 2.41482216e-01 3.97809004e-01] [7.58517784e-01 8.79258892e-01 3.97809004e-01] [8.79258892e-01 1.20741108e-01 6.02190996e-01] [2.41482216e-01 1.20741108e-01 6.02190996e-01] [8.79258892e-01 7.58517784e-01 6.02190996e-01] [7.87407775e-01 2.12592225e-01 7.31142337e-01] [7.87407775e-01 5.74815550e-01 7.31142337e-01] [4.25184450e-01 2.12592225e-01 7.31142337e-01] [5.45925558e-01 4.54074442e-01 9.35524330e-01] [9.08148883e-01 4.54074442e-01 9.35524330e-01] [5.45925558e-01 9.18511169e-02 9.35524330e-01] [4.54074442e-01 5.45925558e-01 6.44756702e-02] [4.54074442e-01 9.08148883e-01 6.44756702e-02] [9.18511169e-02 5.45925558e-01 6.44756702e-02] [2.12592225e-01 7.87407775e-01 2.68857663e-01] [5.74815550e-01 7.87407775e-01 2.68857663e-01] [2.12592225e-01 4.25184450e-01 2.68857663e-01]] cellpar = Cell([[4.464693523267426, 7.629453219870102e-17, 3.5868781197898175e-32], [-2.232346761633713, 3.8665380112614987, 5.11670156359105e-32], [9.751726054715929e-33, -1.5573856446407975e-31, 10.90970487534062]]) forces = [[ 4.89169746e-32 8.35913524e-49 -6.69374196e-30] [ 5.38086721e-31 -3.38906742e-31 5.73749311e-29] [-6.83800484e-63 1.09205391e-61 -7.64999081e-30] [ 4.38296093e-29 -1.08450157e-29 7.42213537e-12] [-3.75682365e-29 2.16900315e-29 -7.42213537e-12] [-1.25227455e-29 -2.16900315e-29 7.42213537e-12] [ 3.13068638e-29 1.08450157e-29 -7.42213537e-12] [ 7.32948647e-45 2.16900315e-29 7.42213537e-12] [ 2.50454910e-29 2.16900315e-29 -7.42213537e-12] [ 3.59099669e-09 -2.07326290e-09 -9.82702655e-10] [-6.20374442e-25 4.14652581e-09 -9.82702655e-10] [-3.59099669e-09 -2.07326290e-09 -9.82702655e-10] [-3.59099669e-09 2.07326290e-09 9.82702655e-10] [ 3.59099669e-09 2.07326290e-09 9.82702655e-10] [ 6.20374442e-25 -4.14652581e-09 9.82702655e-10] [ 3.59099669e-09 -2.07326290e-09 -9.82702655e-10] [-6.20374442e-25 4.14652581e-09 -9.82702655e-10] [-3.59099669e-09 -2.07326290e-09 -9.82702655e-10] [-3.59099669e-09 2.07326290e-09 9.82702655e-10] [ 3.59099669e-09 2.07326290e-09 9.82702655e-10] [ 1.49560324e-24 -4.14652581e-09 9.82702655e-10] [ 3.59099669e-09 -2.07326290e-09 -9.82702655e-10] [-1.58735952e-25 4.14652581e-09 -9.82702655e-10] [-3.59099669e-09 -2.07326290e-09 -9.82702655e-10] [-3.59099669e-09 2.07326290e-09 9.82702655e-10] [ 3.59099669e-09 2.07326290e-09 9.82702655e-10] [-2.54854354e-25 -4.14652581e-09 9.82702655e-10] [ 4.75739965e-09 -2.74668597e-09 7.34101601e-09] [-6.48622154e-25 5.49337194e-09 7.34101601e-09] [-4.75739965e-09 -2.74668597e-09 7.34101601e-09] [-4.75739965e-09 2.74668597e-09 -7.34101601e-09] [ 4.75739965e-09 2.74668597e-09 -7.34101601e-09] [ 6.48622154e-25 -5.49337194e-09 -7.34101601e-09] [ 4.75739965e-09 -2.74668597e-09 7.34101601e-09] [-1.86983663e-25 5.49337194e-09 7.34101601e-09] [-4.75739965e-09 -2.74668597e-09 7.34101601e-09] [-4.75739965e-09 2.74668597e-09 -7.34101601e-09] [ 4.75739965e-09 2.74668597e-09 -7.34101601e-09] [ 6.00573970e-25 -5.49337194e-09 -7.34101601e-09] [ 4.75739965e-09 -2.74668597e-09 7.34101601e-09] [-6.48622154e-25 5.49337194e-09 7.34101601e-09] [-4.75739965e-09 -2.74668597e-09 7.34101601e-09] [-4.75739965e-09 2.74668597e-09 -7.34101601e-09] [ 4.75739965e-09 2.74668597e-09 -7.34101601e-09] [ 2.83080032e-25 -5.49337194e-09 -7.34101601e-09]] stress = [ 2.52257709e-11 2.52257709e-11 -3.01826088e-10 8.99834971e-41 3.15801571e-41 4.88347572e-27] energy per atom = -17.43996574471821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0