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 15:49:53 -438.994437 11.6202 BFGS: 1 15:49:53 -454.079219 9.6709 BFGS: 2 15:49:54 -458.379699 9.2079 BFGS: 3 15:49:54 -460.978433 8.8119 BFGS: 4 15:49:54 -462.789610 8.4893 BFGS: 5 15:49:54 -464.271120 8.2452 BFGS: 6 15:49:54 -465.596042 8.0539 BFGS: 7 15:49:54 -466.839885 7.8934 BFGS: 8 15:49:54 -468.039913 7.7603 BFGS: 9 15:49:54 -469.215580 7.6430 BFGS: 10 15:49:54 -470.371725 7.5386 BFGS: 11 15:49:54 -471.508760 7.5244 BFGS: 12 15:49:54 -472.627199 7.5259 BFGS: 13 15:49:55 -473.732894 7.5464 BFGS: 14 15:49:55 -474.824054 7.5550 BFGS: 15 15:49:55 -475.904499 7.5789 BFGS: 16 15:49:55 -476.972016 7.5923 BFGS: 17 15:49:55 -478.028919 7.6162 BFGS: 18 15:49:55 -479.073334 7.6325 BFGS: 19 15:49:55 -480.106459 7.6549 BFGS: 20 15:49:55 -481.127369 7.6763 BFGS: 21 15:49:55 -482.138003 7.6958 BFGS: 22 15:49:55 -483.135320 7.7127 BFGS: 23 15:49:56 -484.119406 7.7295 BFGS: 24 15:49:56 -485.089561 7.7441 BFGS: 25 15:49:56 -486.045658 7.7578 BFGS: 26 15:49:56 -486.987233 7.7696 BFGS: 27 15:49:56 -487.914146 7.7801 BFGS: 28 15:49:56 -488.826109 7.7886 BFGS: 29 15:49:57 -489.723049 7.7957 BFGS: 30 15:49:57 -490.604827 7.8009 BFGS: 31 15:49:57 -491.471463 7.8047 BFGS: 32 15:49:57 -492.322950 7.8067 BFGS: 33 15:49:57 -493.159405 7.8074 BFGS: 34 15:49:57 -493.980932 7.8065 BFGS: 35 15:49:57 -494.787738 7.8044 BFGS: 36 15:49:58 -495.580019 7.8008 BFGS: 37 15:49:58 -496.358061 7.7963 BFGS: 38 15:49:58 -497.122136 7.7906 BFGS: 39 15:49:58 -497.872641 7.7850 BFGS: 40 15:49:58 -498.610998 7.7779 BFGS: 41 15:49:58 -499.336366 7.7694 BFGS: 42 15:49:58 -500.049312 7.7670 BFGS: 43 15:49:58 -500.749765 7.7568 BFGS: 44 15:49:58 -501.438928 7.7635 BFGS: 45 15:49:58 -502.118191 7.7559 BFGS: 46 15:49:58 -502.786336 7.7447 BFGS: 47 15:49:58 -503.444742 7.7374 BFGS: 48 15:49:58 -504.093149 7.7250 BFGS: 49 15:49:59 -504.733030 7.7185 BFGS: 50 15:49:59 -505.363948 7.7055 BFGS: 51 15:49:59 -505.987547 7.7005 BFGS: 52 15:49:59 -506.603256 7.6873 BFGS: 53 15:49:59 -507.212918 7.6841 BFGS: 54 15:49:59 -507.815911 7.6716 BFGS: 55 15:49:59 -508.414099 7.6693 BFGS: 56 15:49:59 -509.007451 7.6649 BFGS: 57 15:49:59 -509.597264 7.6638 BFGS: 58 15:49:59 -510.183944 7.6701 BFGS: 59 15:49:59 -510.769226 7.6661 BFGS: 60 15:50:00 -511.353230 7.6603 BFGS: 61 15:50:00 -511.936811 7.6546 BFGS: 62 15:50:00 -512.520691 7.6493 BFGS: 63 15:50:00 -513.113602 7.6604 BFGS: 64 15:50:00 -513.711295 7.6818 BFGS: 65 15:50:00 -514.311192 7.6996 BFGS: 66 15:50:00 -514.933010 7.7361 BFGS: 67 15:50:00 -515.579155 7.7815 BFGS: 68 15:50:00 -516.257982 7.8349 BFGS: 69 15:50:00 -516.975097 7.8884 BFGS: 70 15:50:00 -517.738345 7.9481 BFGS: 71 15:50:01 -518.550169 8.0079 BFGS: 72 15:50:01 -519.415358 8.0624 BFGS: 73 15:50:01 -520.341824 8.1119 BFGS: 74 15:50:01 -521.341719 8.1667 BFGS: 75 15:50:01 -522.421991 8.2225 BFGS: 76 15:50:01 -523.595491 8.2887 BFGS: 77 15:50:01 -524.874687 8.3617 BFGS: 78 15:50:01 -526.273453 8.4501 BFGS: 79 15:50:01 -527.803452 8.5514 BFGS: 80 15:50:01 -529.473909 8.6725 BFGS: 81 15:50:01 -531.288097 8.8202 BFGS: 82 15:50:01 -533.235602 8.9876 BFGS: 83 15:50:01 -535.311785 9.1627 BFGS: 84 15:50:01 -537.502367 9.3609 BFGS: 85 15:50:02 -539.781930 9.5648 BFGS: 86 15:50:02 -542.128303 9.7761 BFGS: 87 15:50:02 -544.525045 9.9912 BFGS: 88 15:50:02 -546.956644 10.2071 BFGS: 89 15:50:02 -549.412957 10.4224 BFGS: 90 15:50:02 -551.881354 10.6277 BFGS: 91 15:50:02 -554.355333 10.8249 BFGS: 92 15:50:02 -556.820062 11.0080 BFGS: 93 15:50:02 -559.278615 11.1776 BFGS: 94 15:50:02 -561.683353 11.3319 BFGS: 95 15:50:02 -564.024785 11.4506 BFGS: 96 15:50:02 -566.299007 11.5471 BFGS: 97 15:50:02 -568.493188 11.6164 BFGS: 98 15:50:02 -570.611762 11.6651 BFGS: 99 15:50:02 -572.653654 11.6927 BFGS: 100 15:50:03 -574.648055 11.7102 BFGS: 101 15:50:03 -576.625079 11.7204 BFGS: 102 15:50:03 -578.608714 11.7294 BFGS: 103 15:50:03 -580.621468 11.7406 BFGS: 104 15:50:03 -582.676103 11.7565 BFGS: 105 15:50:03 -584.792190 11.7928 BFGS: 106 15:50:03 -587.024885 11.8279 BFGS: 107 15:50:04 -589.259324 11.8649 BFGS: 108 15:50:04 -591.638370 11.9209 BFGS: 109 15:50:04 -593.993112 11.9776 BFGS: 110 15:50:04 -596.383496 12.0529 BFGS: 111 15:50:04 -598.779554 12.1309 BFGS: 112 15:50:04 -601.193640 12.2229 BFGS: 113 15:50:04 -603.636505 12.3195 BFGS: 114 15:50:04 -606.110954 12.4308 BFGS: 115 15:50:05 -608.637320 12.5413 BFGS: 116 15:50:05 -611.290669 12.6637 BFGS: 117 15:50:05 -614.191930 12.7710 BFGS: 118 15:50:05 -616.686427 12.9000 BFGS: 119 15:50:05 -619.265731 13.0545 BFGS: 120 15:50:05 -621.874231 13.2379 BFGS: 121 15:50:05 -624.532062 13.4276 BFGS: 122 15:50:05 -627.229024 13.6239 BFGS: 123 15:50:05 -629.970601 13.8188 BFGS: 124 15:50:05 -632.748668 14.0100 BFGS: 125 15:50:06 -635.557085 14.2039 BFGS: 126 15:50:06 -638.394314 14.3907 BFGS: 127 15:50:06 -641.246912 14.5722 BFGS: 128 15:50:06 -644.108334 14.7471 BFGS: 129 15:50:06 -646.970394 14.9265 BFGS: 130 15:50:06 -649.824323 15.0918 BFGS: 131 15:50:06 -652.652798 15.2379 BFGS: 132 15:50:06 -655.449001 15.3656 BFGS: 133 15:50:06 -658.212704 15.4799 BFGS: 134 15:50:06 -660.941742 15.5808 BFGS: 135 15:50:06 -663.630596 15.6674 BFGS: 136 15:50:06 -666.277737 15.7426 BFGS: 137 15:50:06 -668.883183 15.8006 BFGS: 138 15:50:06 -671.435843 15.8432 BFGS: 139 15:50:06 -673.946206 15.8737 BFGS: 140 15:50:07 -676.399293 15.8881 BFGS: 141 15:50:07 -678.811443 15.8931 BFGS: 142 15:50:07 -681.164853 15.8855 BFGS: 143 15:50:07 -683.481564 15.8682 BFGS: 144 15:50:07 -685.734836 15.8404 BFGS: 145 15:50:07 -687.954291 15.8002 BFGS: 146 15:50:07 -690.105141 15.7425 BFGS: 147 15:50:07 -692.236227 15.6932 BFGS: 148 15:50:07 -694.285022 15.6177 BFGS: 149 15:50:07 -696.329110 15.5505 BFGS: 150 15:50:07 -698.289472 15.4657 BFGS: 151 15:50:08 -700.241233 15.3811 BFGS: 152 15:50:08 -702.122783 15.2810 BFGS: 153 15:50:08 -703.978948 15.1779 BFGS: 154 15:50:08 -705.781111 15.0643 BFGS: 155 15:50:08 -707.550680 14.9483 BFGS: 156 15:50:08 -709.275467 14.8399 BFGS: 157 15:50:08 -710.967246 14.7290 BFGS: 158 15:50:08 -712.617295 14.5969 BFGS: 159 15:50:08 -714.235161 14.4710 BFGS: 160 15:50:08 -715.814369 14.3321 BFGS: 161 15:50:08 -717.362435 14.1991 BFGS: 162 15:50:08 -718.875021 14.0540 BFGS: 163 15:50:09 -720.358670 13.9083 BFGS: 164 15:50:09 -721.809413 13.7677 BFGS: 165 15:50:09 -723.233084 13.6155 BFGS: 166 15:50:09 -724.626213 13.4606 BFGS: 167 15:50:09 -725.993848 13.3037 BFGS: 168 15:50:09 -727.333392 13.1441 BFGS: 169 15:50:09 -728.649326 12.9827 BFGS: 170 15:50:09 -729.939591 12.8245 BFGS: 171 15:50:09 -731.209710 12.6595 BFGS: 172 15:50:09 -732.452870 12.4909 BFGS: 173 15:50:09 -733.678947 12.3220 BFGS: 174 15:50:09 -734.879254 12.1494 BFGS: 175 15:50:09 -736.064591 11.9781 BFGS: 176 15:50:09 -737.224907 11.8012 BFGS: 177 15:50:10 -738.372867 11.6242 BFGS: 178 15:50:10 -739.496414 11.4438 BFGS: 179 15:50:10 -740.607692 11.2619 BFGS: 180 15:50:10 -741.697871 11.0783 BFGS: 181 15:50:10 -742.774407 10.8985 BFGS: 182 15:50:10 -743.834426 10.7113 BFGS: 183 15:50:10 -744.877004 10.5185 BFGS: 184 15:50:10 -745.908577 10.3286 BFGS: 185 15:50:10 -746.917578 10.1293 BFGS: 186 15:50:10 -747.922542 9.9367 BFGS: 187 15:50:10 -748.899404 9.7313 BFGS: 188 15:50:10 -749.876465 9.5334 BFGS: 189 15:50:10 -750.825826 9.3249 BFGS: 190 15:50:10 -751.772344 9.1229 BFGS: 191 15:50:11 -752.697070 8.9126 BFGS: 192 15:50:11 -753.613702 8.6981 BFGS: 193 15:50:11 -754.513236 8.4852 BFGS: 194 15:50:11 -755.401143 8.2629 BFGS: 195 15:50:11 -756.275018 8.0469 BFGS: 196 15:50:11 -757.134969 7.8169 BFGS: 197 15:50:11 -757.982880 7.5975 BFGS: 198 15:50:11 -758.815244 7.3600 BFGS: 199 15:50:11 -759.637393 7.1532 BFGS: 200 15:50:11 -760.443252 6.9085 BFGS: 201 15:50:11 -761.239330 6.6796 BFGS: 202 15:50:11 -762.018661 6.4309 BFGS: 203 15:50:12 -762.787087 6.1941 BFGS: 204 15:50:12 -763.539803 6.2124 BFGS: 205 15:50:12 -764.280395 6.3595 BFGS: 206 15:50:12 -765.006212 6.4841 BFGS: 207 15:50:12 -765.718844 6.6159 BFGS: 208 15:50:12 -766.417449 6.7283 BFGS: 209 15:50:12 -767.101921 6.8456 BFGS: 210 15:50:12 -767.773073 6.9444 BFGS: 211 15:50:12 -768.429215 7.0520 BFGS: 212 15:50:12 -769.073127 7.1358 BFGS: 213 15:50:12 -769.700502 7.2267 BFGS: 214 15:50:12 -770.316655 7.2934 BFGS: 215 15:50:13 -770.915929 7.3698 BFGS: 216 15:50:13 -771.505348 7.4185 BFGS: 217 15:50:13 -772.076613 7.4841 BFGS: 218 15:50:13 -772.637731 7.5196 BFGS: 219 15:50:13 -773.181365 7.5629 BFGS: 220 15:50:13 -773.714504 7.5862 BFGS: 221 15:50:13 -774.231078 7.6133 BFGS: 222 15:50:13 -774.736851 7.6156 BFGS: 223 15:50:13 -775.226969 7.6205 BFGS: 224 15:50:13 -775.706440 7.6087 BFGS: 225 15:50:13 -776.167957 7.5947 BFGS: 226 15:50:13 -776.597729 7.5611 BFGS: 227 15:50:13 -777.007362 7.5284 BFGS: 228 15:50:14 -777.389760 7.4762 BFGS: 229 15:50:14 -777.755968 7.4256 BFGS: 230 15:50:14 -778.099443 7.3530 BFGS: 231 15:50:14 -778.430568 7.2864 BFGS: 232 15:50:14 -778.741927 7.1940 BFGS: 233 15:50:14 -779.043910 7.1133 BFGS: 234 15:50:14 -779.329146 7.0026 BFGS: 235 15:50:14 -779.606853 6.9069 BFGS: 236 15:50:14 -779.870838 6.7812 BFGS: 237 15:50:14 -780.128097 6.6748 BFGS: 238 15:50:14 -780.374992 6.5388 BFGS: 239 15:50:14 -780.614545 6.4074 BFGS: 240 15:50:15 -780.846717 6.2617 BFGS: 241 15:50:15 -781.072290 6.1274 BFGS: 242 15:50:15 -781.292300 5.9744 BFGS: 243 15:50:15 -781.504488 5.8193 BFGS: 244 15:50:15 -781.712071 5.6537 BFGS: 245 15:50:15 -781.912905 5.4821 BFGS: 246 15:50:15 -782.109144 5.3084 BFGS: 247 15:50:15 -782.298666 5.1260 BFGS: 248 15:50:15 -782.483630 4.9439 BFGS: 249 15:50:15 -782.661902 4.7524 BFGS: 250 15:50:15 -782.835443 4.5626 BFGS: 251 15:50:15 -783.002189 4.3629 BFGS: 252 15:50:16 -783.163893 4.1662 BFGS: 253 15:50:16 -783.318592 3.9594 BFGS: 254 15:50:16 -783.467832 3.7564 BFGS: 255 15:50:16 -783.609781 3.5433 BFGS: 256 15:50:16 -783.745766 3.3345 BFGS: 257 15:50:16 -783.874123 3.1158 BFGS: 258 15:50:16 -783.995945 2.9015 BFGS: 259 15:50:16 -784.109760 2.6779 BFGS: 260 15:50:16 -784.216417 2.4583 BFGS: 261 15:50:17 -784.314650 2.2300 BFGS: 262 15:50:17 -784.405060 2.0051 BFGS: 263 15:50:17 -784.486853 1.7790 BFGS: 264 15:50:17 -784.559935 1.5489 BFGS: 265 15:50:17 -784.623731 1.3114 BFGS: 266 15:50:17 -784.678531 1.0812 BFGS: 267 15:50:17 -784.723120 0.8374 BFGS: 268 15:50:17 -784.757443 0.6273 BFGS: 269 15:50:17 -784.781043 0.4391 BFGS: 270 15:50:17 -784.792936 0.2212 BFGS: 271 15:50:17 -784.794519 0.1454 BFGS: 272 15:50:17 -784.796185 0.0679 BFGS: 273 15:50:17 -784.797906 0.0572 BFGS: 274 15:50:18 -784.798400 0.0222 BFGS: 275 15:50:18 -784.798456 0.0063 BFGS: 276 15:50:18 -784.798458 0.0033 BFGS: 277 15:50:18 -784.798459 0.0004 BFGS: 278 15:50:18 -784.798459 0.0002 BFGS: 279 15:50:18 -784.798459 0.0000 BFGS: 280 15:50:18 -784.798459 0.0000 BFGS: 281 15:50:18 -784.798459 0.0000 BFGS: 282 15:50:18 -784.798459 0.0000 BFGS: 283 15:50:18 -784.798459 0.0000 BFGS: 284 15:50:18 -784.798459 0.0000 BFGS: 285 15:50:18 -784.798459 0.0000 BFGS: 286 15:50:19 -784.798459 0.0000 BFGS: 287 15:50:19 -784.798459 0.0000 BFGS: 288 15:50:19 -784.798459 0.0000 BFGS: 289 15:50:19 -784.798459 0.0000 Minimization converged after 289 steps. Maximum force component: 7.3409250220655245e-09 eV/Angstrom Maximum stress component: 3.0183041252251375e-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 = [[0.00000000e+00 0.00000000e+00 7.22437721e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 3.20218501e-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([[4.4646935232674885, 7.946634236553018e-17, 3.58730457339675e-32], [-2.2323467616337442, 3.8665380112614427, 5.117557329175769e-32], [9.754254639191186e-33, -1.5572893324809436e-31, 10.90970487534062]]) forces = [[-2.56491671e-62 4.09494891e-61 -2.86874655e-29] [ 1.36795558e-62 -2.18397275e-61 1.52999816e-29] [-2.56491671e-62 4.09494891e-61 -2.86874655e-29] [ 2.19148046e-29 -9.76051416e-29 7.16894603e-12] [ 4.69602957e-29 -2.16900315e-29 -7.16894603e-12] [ 5.00909820e-29 -6.50700944e-29 7.16894603e-12] [-3.44375501e-29 3.25350472e-29 -7.16894603e-12] [ 8.13978458e-29 -7.59151101e-29 7.16894603e-12] [-1.87841183e-29 -1.08450157e-29 -7.16894603e-12] [ 3.59076795e-09 -2.07313084e-09 -9.82625185e-10] [-5.34901934e-25 4.14626168e-09 -9.82625185e-10] [-3.59076795e-09 -2.07313084e-09 -9.82625185e-10] [-3.59076795e-09 2.07313084e-09 9.82625185e-10] [ 3.59076795e-09 2.07313084e-09 9.82625185e-10] [ 9.48492240e-25 -4.14626168e-09 9.82625185e-10] [ 3.59076795e-09 -2.07313084e-09 -9.82625185e-10] [-1.21311628e-25 4.14626168e-09 -9.82625185e-10] [-3.59076795e-09 -2.07313084e-09 -9.82625185e-10] [-3.59076795e-09 2.07313084e-09 9.82625185e-10] [ 3.59076795e-09 2.07313084e-09 9.82625185e-10] [ 1.21311628e-25 -4.14626168e-09 9.82625185e-10] [ 3.59076795e-09 -2.07313084e-09 -9.82625185e-10] [-7.32634435e-26 4.14626168e-09 -9.82625185e-10] [-3.59076795e-09 -2.07313084e-09 -9.82625185e-10] [-3.59076795e-09 2.07313084e-09 9.82625185e-10] [ 3.59076795e-09 2.07313084e-09 9.82625185e-10] [ 5.34901934e-25 -4.14626168e-09 9.82625185e-10] [ 4.75739929e-09 -2.74668576e-09 7.34092502e-09] [-1.26721758e-24 5.49337152e-09 7.34092502e-09] [-4.75739929e-09 -2.74668576e-09 7.34092502e-09] [-4.75739929e-09 2.74668576e-09 -7.34092502e-09] [ 4.75739929e-09 2.74668576e-09 -7.34092502e-09] [ 3.43940597e-25 -5.49337152e-09 -7.34092502e-09] [ 4.75739929e-09 -2.74668576e-09 7.34092502e-09] [ 9.44878506e-25 5.49337152e-09 7.34092502e-09] [-4.75739929e-09 -2.74668576e-09 7.34092502e-09] [-4.75739929e-09 2.74668576e-09 -7.34092502e-09] [ 4.75739929e-09 2.74668576e-09 -7.34092502e-09] [ 1.26721758e-24 -5.49337152e-09 -7.34092502e-09] [ 4.75739929e-09 -2.74668576e-09 7.34092502e-09] [-1.12307303e-24 5.49337152e-09 7.34092502e-09] [-4.75739929e-09 -2.74668576e-09 7.34092502e-09] [-4.75739929e-09 2.74668576e-09 -7.34092502e-09] [ 4.75739929e-09 2.74668576e-09 -7.34092502e-09] [-5.31288200e-25 -5.49337152e-09 -7.34092502e-09]] stress = [ 2.52058492e-11 2.52058492e-11 -3.01830413e-10 8.99901969e-41 3.15826034e-41 1.02069252e-26] energy per atom = -17.439965744718197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0