element(s): ['B'] AFLOW prototype label: A_hR105_166_ac9h4i Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.91326', '2.1759805', '0.11520651', '0.49724858', '0.33645544', '0.40033609', '0.65871094', '0.50455492', '0.83541561', '0.39590867', '0.0096481682', '0.30113946', '0.81327725', '0.30083598', '0.99410799', '0.11558692', '0.9317672', '0.010731062', '0.27881581', '0.1184765', '0.28643653', '0.49610914', '0.150688', '0.32577354', '0.6048749', '0.94904375', '0.33403159', '0.29981658', '0.81592125', '0.12440485', '0.40404333', '0.9196975', '0.13644822'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.11520651] [0.05359771 0.94640229 0.44365087] [0.91387505 0.08612495 0.48646104] [0.8897131 0.1102869 0.61484182] [0.1287535 0.8712465 0.26715517] [0.8292874 0.1707126 0.47185206] [0.76890933 0.23109067 0.53192665] [0.72793991 0.27206009 0.38764701] [0.91063842 0.08936158 0.10009264] [0.94401332 0.05598668 0.17446318] [0.00158331 0.17350223 0.32419023] [0.70471484 0.680273 0.62931675] [0.71102396 0.59745964 0.41338089] [0.64971854 0.56703218 0.48672968]] spacegroup = 166 cell = [[10.9133, 0, 0], [-5.45665, 9.4511950391207, 0], [0, 0, 23.747]] ========================================= Step Time Energy fmax BFGS: 0 09:42:46 -3347.577551 14.986828 BFGS: 1 09:42:46 -3442.741639 13.049234 BFGS: 2 09:42:46 -3490.426338 11.247892 BFGS: 3 09:42:47 -3523.800611 9.829589 BFGS: 4 09:42:47 -3543.981778 9.283807 BFGS: 5 09:42:47 -3557.028450 8.798983 BFGS: 6 09:42:48 -3567.057824 8.300616 BFGS: 7 09:42:48 -3573.489163 7.886166 BFGS: 8 09:42:48 -3577.608209 7.575387 BFGS: 9 09:42:48 -3580.514195 7.334216 BFGS: 10 09:42:49 -3582.727557 7.134131 BFGS: 11 09:42:49 -3584.545687 6.993501 BFGS: 12 09:42:49 -3586.113331 6.857749 BFGS: 13 09:42:49 -3587.509108 6.758945 BFGS: 14 09:42:50 -3588.795638 6.691811 BFGS: 15 09:42:50 -3590.008235 6.647295 BFGS: 16 09:42:50 -3591.169922 6.613257 BFGS: 17 09:42:50 -3592.295177 6.582175 BFGS: 18 09:42:51 -3593.394678 6.556085 BFGS: 19 09:42:51 -3594.474479 6.531422 BFGS: 20 09:42:51 -3595.538786 6.511098 BFGS: 21 09:42:52 -3596.591419 6.492005 BFGS: 22 09:42:52 -3597.634332 6.474346 BFGS: 23 09:42:52 -3598.669982 6.460204 BFGS: 24 09:42:52 -3599.699731 6.446864 BFGS: 25 09:42:53 -3600.724915 6.434612 BFGS: 26 09:42:53 -3601.746083 6.423591 BFGS: 27 09:42:53 -3602.763793 6.410754 BFGS: 28 09:42:53 -3603.779223 6.402465 BFGS: 29 09:42:54 -3604.792362 6.392077 BFGS: 30 09:42:54 -3605.804063 6.383361 BFGS: 31 09:42:54 -3606.814390 6.375067 BFGS: 32 09:42:55 -3607.823414 6.364787 BFGS: 33 09:42:55 -3608.831973 6.358333 BFGS: 34 09:42:55 -3609.839815 6.347361 BFGS: 35 09:42:55 -3610.848360 6.339866 BFGS: 36 09:42:56 -3611.857211 6.332168 BFGS: 37 09:42:56 -3612.866625 6.324105 BFGS: 38 09:42:56 -3613.876991 6.316070 BFGS: 39 09:42:57 -3614.888659 6.308243 BFGS: 40 09:42:57 -3615.887084 6.296290 BFGS: 41 09:42:57 -3616.982083 6.298435 BFGS: 42 09:42:57 -3618.058932 6.304938 BFGS: 43 09:42:58 -3619.144585 6.298620 BFGS: 44 09:42:58 -3620.232158 6.291060 BFGS: 45 09:42:58 -3621.316721 6.283384 BFGS: 46 09:42:59 -3622.401209 6.274919 BFGS: 47 09:42:59 -3623.485988 6.265743 BFGS: 48 09:42:59 -3624.574951 6.254515 BFGS: 49 09:42:59 -3625.662519 6.245632 BFGS: 50 09:43:00 -3626.751902 6.233621 BFGS: 51 09:43:00 -3627.840632 6.220934 BFGS: 52 09:43:00 -3628.930173 6.207157 BFGS: 53 09:43:01 -3630.016811 6.192410 BFGS: 54 09:43:01 -3631.099942 6.177003 BFGS: 55 09:43:01 -3632.179021 6.160794 BFGS: 56 09:43:01 -3633.253394 6.143938 BFGS: 57 09:43:02 -3634.322534 6.126416 BFGS: 58 09:43:02 -3635.385966 6.108305 BFGS: 59 09:43:02 -3636.443350 6.089661 BFGS: 60 09:43:03 -3637.494637 6.072115 BFGS: 61 09:43:03 -3638.540510 6.052359 BFGS: 62 09:43:03 -3639.579449 6.032274 BFGS: 63 09:43:03 -3640.611687 6.011994 BFGS: 64 09:43:04 -3641.637322 5.993533 BFGS: 65 09:43:04 -3642.656485 5.984661 BFGS: 66 09:43:04 -3643.669297 5.975074 BFGS: 67 09:43:05 -3644.675913 5.964976 BFGS: 68 09:43:05 -3645.676642 5.956216 BFGS: 69 09:43:05 -3646.673567 5.945305 BFGS: 70 09:43:05 -3647.663768 5.933550 BFGS: 71 09:43:06 -3648.648008 5.921629 BFGS: 72 09:43:06 -3649.626634 5.908961 BFGS: 73 09:43:06 -3650.599898 5.896342 BFGS: 74 09:43:07 -3651.567962 5.882949 BFGS: 75 09:43:07 -3652.531026 5.869784 BFGS: 76 09:43:07 -3653.488409 5.856048 BFGS: 77 09:43:07 -3654.440690 5.842475 BFGS: 78 09:43:08 -3655.386959 5.828903 BFGS: 79 09:43:08 -3656.327793 5.815946 BFGS: 80 09:43:08 -3657.263673 5.802459 BFGS: 81 09:43:09 -3658.194999 5.788349 BFGS: 82 09:43:09 -3659.120553 5.774211 BFGS: 83 09:43:09 -3660.041622 5.759714 BFGS: 84 09:43:09 -3660.957894 5.745408 BFGS: 85 09:43:10 -3661.869910 5.779173 BFGS: 86 09:43:10 -3662.777272 5.832062 BFGS: 87 09:43:10 -3663.679910 5.884340 BFGS: 88 09:43:11 -3664.578817 5.931111 BFGS: 89 09:43:11 -3665.473776 5.977063 BFGS: 90 09:43:11 -3666.364825 6.019961 BFGS: 91 09:43:11 -3667.252163 6.059664 BFGS: 92 09:43:12 -3668.135750 6.098073 BFGS: 93 09:43:12 -3669.015891 6.131881 BFGS: 94 09:43:12 -3669.892483 6.165554 BFGS: 95 09:43:13 -3670.765881 6.193922 BFGS: 96 09:43:13 -3671.635942 6.222732 BFGS: 97 09:43:13 -3672.503039 6.246038 BFGS: 98 09:43:13 -3673.367068 6.269980 BFGS: 99 09:43:14 -3674.229157 6.289914 BFGS: 100 09:43:14 -3675.088001 6.309115 BFGS: 101 09:43:14 -3675.944139 6.324022 BFGS: 102 09:43:15 -3676.797588 6.338229 BFGS: 103 09:43:15 -3677.648160 6.345970 BFGS: 104 09:43:15 -3678.495829 6.350373 BFGS: 105 09:43:16 -3679.342099 6.355496 BFGS: 106 09:43:16 -3680.186544 6.360526 BFGS: 107 09:43:16 -3681.028622 6.361799 BFGS: 108 09:43:16 -3681.868918 6.363114 BFGS: 109 09:43:17 -3682.706924 6.360440 BFGS: 110 09:43:17 -3683.543397 6.357711 BFGS: 111 09:43:17 -3684.377055 6.347808 BFGS: 112 09:43:18 -3685.209884 6.342037 BFGS: 113 09:43:18 -3686.040822 6.331331 BFGS: 114 09:43:18 -3686.870369 6.320866 BFGS: 115 09:43:19 -3687.698205 6.307251 BFGS: 116 09:43:19 -3688.524779 6.292532 BFGS: 117 09:43:19 -3689.350377 6.277101 BFGS: 118 09:43:19 -3690.173996 6.259246 BFGS: 119 09:43:20 -3690.996672 6.238348 BFGS: 120 09:43:20 -3691.817818 6.217201 BFGS: 121 09:43:20 -3692.638129 6.192873 BFGS: 122 09:43:21 -3693.457141 6.168206 BFGS: 123 09:43:21 -3694.275750 6.142674 BFGS: 124 09:43:21 -3695.092831 6.113562 BFGS: 125 09:43:22 -3695.909237 6.084123 BFGS: 126 09:43:22 -3696.724260 6.052140 BFGS: 127 09:43:22 -3697.538922 6.018813 BFGS: 128 09:43:22 -3698.352520 5.983807 BFGS: 129 09:43:23 -3699.165701 5.947734 BFGS: 130 09:43:23 -3699.977939 5.909795 BFGS: 131 09:43:23 -3700.789815 5.870800 BFGS: 132 09:43:24 -3701.600850 5.829976 BFGS: 133 09:43:24 -3702.411614 5.788183 BFGS: 134 09:43:24 -3703.221705 5.744512 BFGS: 135 09:43:25 -3704.031957 5.701087 BFGS: 136 09:43:25 -3704.841230 5.654279 BFGS: 137 09:43:25 -3705.650475 5.607202 BFGS: 138 09:43:26 -3706.459103 5.558336 BFGS: 139 09:43:26 -3707.267728 5.507820 BFGS: 140 09:43:26 -3708.076160 5.458402 BFGS: 141 09:43:26 -3708.884417 5.405389 BFGS: 142 09:43:27 -3709.691207 5.350779 BFGS: 143 09:43:27 -3710.499285 5.295057 BFGS: 144 09:43:27 -3711.307215 5.238867 BFGS: 145 09:43:28 -3712.115341 5.182134 BFGS: 146 09:43:28 -3712.923294 5.123471 BFGS: 147 09:43:28 -3713.731401 5.065017 BFGS: 148 09:43:29 -3714.539436 5.003988 BFGS: 149 09:43:29 -3715.347659 4.943583 BFGS: 150 09:43:29 -3716.156025 4.880425 BFGS: 151 09:43:29 -3716.964316 4.851664 BFGS: 152 09:43:30 -3717.773264 4.841010 BFGS: 153 09:43:30 -3718.581980 4.830153 BFGS: 154 09:43:30 -3719.390953 4.820192 BFGS: 155 09:43:31 -3720.201175 4.809509 BFGS: 156 09:43:31 -3721.011433 4.798830 BFGS: 157 09:43:31 -3721.822032 4.788209 BFGS: 158 09:43:32 -3722.632785 4.777649 BFGS: 159 09:43:32 -3723.443846 4.767107 BFGS: 160 09:43:32 -3724.255149 4.756648 BFGS: 161 09:43:33 -3725.066883 4.747217 BFGS: 162 09:43:33 -3725.878482 4.736513 BFGS: 163 09:43:33 -3726.691415 4.726285 BFGS: 164 09:43:34 -3727.504320 4.715972 BFGS: 165 09:43:34 -3728.317831 4.705736 BFGS: 166 09:43:34 -3729.131872 4.697162 BFGS: 167 09:43:34 -3729.946613 4.686794 BFGS: 168 09:43:35 -3730.761386 4.676480 BFGS: 169 09:43:35 -3731.576430 4.667111 BFGS: 170 09:43:35 -3732.391881 4.655861 BFGS: 171 09:43:36 -3733.207550 4.645411 BFGS: 172 09:43:36 -3734.024922 4.635671 BFGS: 173 09:43:36 -3734.842044 4.625254 BFGS: 174 09:43:37 -3735.662030 4.616692 BFGS: 175 09:43:37 -3736.482227 4.608309 BFGS: 176 09:43:37 -3737.302377 4.599765 BFGS: 177 09:43:38 -3738.122584 4.591044 BFGS: 178 09:43:38 -3738.943050 4.582119 BFGS: 179 09:43:38 -3739.764057 4.573090 BFGS: 180 09:43:38 -3740.585771 4.563959 BFGS: 181 09:43:39 -3741.408392 4.554819 BFGS: 182 09:43:39 -3742.232035 4.545663 BFGS: 183 09:43:39 -3743.056847 4.536568 BFGS: 184 09:43:40 -3743.882924 4.527518 BFGS: 185 09:43:40 -3744.710396 4.518577 BFGS: 186 09:43:40 -3745.539355 4.509723 BFGS: 187 09:43:41 -3746.370071 4.501547 BFGS: 188 09:43:41 -3747.202604 4.499890 BFGS: 189 09:43:41 -3748.037387 4.498262 BFGS: 190 09:43:41 -3748.873981 4.497267 BFGS: 191 09:43:42 -3749.712807 4.496246 BFGS: 192 09:43:42 -3750.553728 4.495889 BFGS: 193 09:43:42 -3751.397128 4.495468 BFGS: 194 09:43:43 -3752.242895 4.495844 BFGS: 195 09:43:43 -3753.091466 4.496026 BFGS: 196 09:43:43 -3753.942680 4.497308 BFGS: 197 09:43:43 -3754.797164 4.497956 BFGS: 198 09:43:44 -3755.654629 4.500343 BFGS: 199 09:43:44 -3756.456640 4.472077 BFGS: 200 09:43:44 -3757.321498 4.473113 BFGS: 201 09:43:45 -3758.191407 4.476967 BFGS: 202 09:43:45 -3759.065107 4.480128 BFGS: 203 09:43:45 -3759.942051 4.484845 BFGS: 204 09:43:45 -3760.824098 4.488860 BFGS: 205 09:43:46 -3761.709629 4.495302 BFGS: 206 09:43:46 -3762.602620 4.498509 BFGS: 207 09:43:46 -3763.495623 4.499306 BFGS: 208 09:43:47 -3764.396422 4.507520 BFGS: 209 09:43:47 -3765.301664 4.514737 BFGS: 210 09:43:47 -3766.213160 4.524925 BFGS: 211 09:43:48 -3767.131625 4.533799 BFGS: 212 09:43:48 -3768.056206 4.544293 BFGS: 213 09:43:48 -3768.987544 4.554983 BFGS: 214 09:43:48 -3769.925702 4.567205 BFGS: 215 09:43:49 -3770.871329 4.581408 BFGS: 216 09:43:49 -3771.824688 4.595484 BFGS: 217 09:43:49 -3772.785866 4.611686 BFGS: 218 09:43:50 -3773.756128 4.627680 BFGS: 219 09:43:50 -3774.734686 4.644398 BFGS: 220 09:43:50 -3775.719133 4.662726 BFGS: 221 09:43:51 -3776.709592 4.681390 BFGS: 222 09:43:51 -3777.705148 4.702043 BFGS: 223 09:43:51 -3778.706868 4.722679 BFGS: 224 09:43:51 -3779.713536 4.745733 BFGS: 225 09:43:52 -3780.726927 4.768496 BFGS: 226 09:43:52 -3781.745548 4.794535 BFGS: 227 09:43:52 -3782.771206 4.818487 BFGS: 228 09:43:53 -3783.799922 4.848394 BFGS: 229 09:43:53 -3784.837857 4.865446 BFGS: 230 09:43:53 -3785.875702 4.886807 BFGS: 231 09:43:54 -3786.920566 4.917340 BFGS: 232 09:43:54 -3787.970461 4.948200 BFGS: 233 09:43:54 -3789.024750 4.980328 BFGS: 234 09:43:54 -3790.082768 5.013354 BFGS: 235 09:43:55 -3791.145062 5.048619 BFGS: 236 09:43:55 -3792.209907 5.082957 BFGS: 237 09:43:55 -3793.277445 5.118311 BFGS: 238 09:43:56 -3794.346982 5.154474 BFGS: 239 09:43:56 -3795.418308 5.190807 BFGS: 240 09:43:56 -3796.490493 5.227339 BFGS: 241 09:43:57 -3797.563492 5.264453 BFGS: 242 09:43:57 -3798.636672 5.301809 BFGS: 243 09:43:57 -3799.710086 5.339568 BFGS: 244 09:43:58 -3800.783159 5.377105 BFGS: 245 09:43:58 -3801.855431 5.415064 BFGS: 246 09:43:58 -3802.926338 5.452762 BFGS: 247 09:43:58 -3803.995749 5.490684 BFGS: 248 09:43:59 -3805.063460 5.528544 BFGS: 249 09:43:59 -3806.128995 5.566406 BFGS: 250 09:43:59 -3807.191906 5.606031 BFGS: 251 09:44:00 -3808.251990 5.644455 BFGS: 252 09:44:00 -3809.309408 5.681121 BFGS: 253 09:44:00 -3810.363654 5.718155 BFGS: 254 09:44:01 -3811.413998 5.754039 BFGS: 255 09:44:01 -3812.460566 5.790182 BFGS: 256 09:44:01 -3813.502706 5.825310 BFGS: 257 09:44:02 -3814.541805 5.860049 BFGS: 258 09:44:02 -3815.575798 5.892847 BFGS: 259 09:44:02 -3816.609487 5.924627 BFGS: 260 09:44:03 -3817.623461 5.961696 BFGS: 261 09:44:03 -3818.646815 5.996152 BFGS: 262 09:44:03 -3819.670620 6.031317 BFGS: 263 09:44:03 -3820.698241 6.070871 BFGS: 264 09:44:04 -3821.698953 6.089975 BFGS: 265 09:44:04 -3822.707996 6.117133 BFGS: 266 09:44:04 -3823.716593 6.145444 BFGS: 267 09:44:05 -3824.726861 6.171265 BFGS: 268 09:44:05 -3825.682900 6.213872 BFGS: 269 09:44:05 -3826.679219 6.245820 BFGS: 270 09:44:06 -3827.674928 6.276829 BFGS: 271 09:44:06 -3828.672126 6.309840 BFGS: 272 09:44:06 -3829.693263 6.381901 BFGS: 273 09:44:07 -3830.705062 6.402977 BFGS: 274 09:44:07 -3831.706758 6.426197 BFGS: 275 09:44:07 -3832.708841 6.451443 BFGS: 276 09:44:08 -3833.712868 6.477527 BFGS: 277 09:44:08 -3834.715665 6.500862 BFGS: 278 09:44:08 -3835.718771 6.524091 BFGS: 279 09:44:08 -3836.721024 6.547205 BFGS: 280 09:44:09 -3837.722231 6.569855 BFGS: 281 09:44:09 -3838.722450 6.592182 BFGS: 282 09:44:09 -3839.721611 6.614070 BFGS: 283 09:44:10 -3840.719717 6.635549 BFGS: 284 09:44:10 -3841.716742 6.656569 BFGS: 285 09:44:10 -3842.712888 6.679152 BFGS: 286 09:44:11 -3843.707996 6.701214 BFGS: 287 09:44:11 -3844.702607 6.721037 BFGS: 288 09:44:11 -3845.695887 6.740556 BFGS: 289 09:44:12 -3846.687856 6.759363 BFGS: 290 09:44:12 -3847.678625 6.777650 BFGS: 291 09:44:12 -3848.668054 6.795274 BFGS: 292 09:44:13 -3849.656225 6.812717 BFGS: 293 09:44:13 -3850.642963 6.829310 BFGS: 294 09:44:13 -3851.628213 6.844900 BFGS: 295 09:44:13 -3852.612188 6.859916 BFGS: 296 09:44:14 -3853.594668 6.874130 BFGS: 297 09:44:14 -3854.575725 6.887645 BFGS: 298 09:44:14 -3855.555204 6.900339 BFGS: 299 09:44:15 -3856.533109 6.912242 BFGS: 300 09:44:15 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-5130.483980 15.919418 BFGS: 1116 09:48:57 -5131.985223 15.826921 BFGS: 1117 09:48:57 -5133.481307 15.729546 BFGS: 1118 09:48:58 -5134.963177 15.633967 BFGS: 1119 09:48:58 -5136.439469 15.535594 BFGS: 1120 09:48:59 -5137.903962 15.438140 BFGS: 1121 09:48:59 -5139.359171 15.338023 BFGS: 1122 09:48:59 -5140.806590 15.237735 BFGS: 1123 09:49:00 -5142.242716 15.135951 BFGS: 1124 09:49:00 -5143.671512 15.033692 BFGS: 1125 09:49:00 -5145.091038 14.929026 BFGS: 1126 09:49:01 -5146.503579 14.879497 BFGS: 1127 09:49:01 -5147.907863 14.842590 BFGS: 1128 09:49:01 -5149.303882 14.804343 BFGS: 1129 09:49:02 -5150.694287 14.763989 BFGS: 1130 09:49:02 -5152.077821 14.722207 BFGS: 1131 09:49:03 -5153.457283 14.678479 BFGS: 1132 09:49:03 -5154.829796 14.633123 BFGS: 1133 09:49:03 -5156.199942 14.584589 BFGS: 1134 09:49:04 -5157.564733 14.535101 BFGS: 1135 09:49:04 -5158.928537 14.482851 BFGS: 1136 09:49:04 -5160.287502 14.429003 BFGS: 1137 09:49:05 -5161.647162 14.372421 BFGS: 1138 09:49:05 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-5658.108901 11.809278 BFGS: 1944 09:54:06 -5659.522028 11.713191 BFGS: 1945 09:54:07 -5660.897031 11.574815 BFGS: 1946 09:54:07 -5662.326927 11.445857 BFGS: 1947 09:54:08 -5663.729207 11.276793 BFGS: 1948 09:54:08 -5665.201379 11.109244 BFGS: 1949 09:54:08 -5666.647657 10.898865 BFGS: 1950 09:54:09 -5668.171580 10.693140 BFGS: 1951 09:54:09 -5669.685114 10.443261 BFGS: 1952 09:54:09 -5671.290696 10.189698 BFGS: 1953 09:54:10 -5672.895751 9.893128 BFGS: 1954 09:54:10 -5674.491535 9.610043 BFGS: 1955 09:54:11 -5675.999689 9.302117 BFGS: 1956 09:54:11 -5677.386924 9.040035 BFGS: 1957 09:54:11 -5678.690835 8.766725 BFGS: 1958 09:54:12 -5679.915466 8.566130 BFGS: 1959 09:54:12 -5681.061170 8.470422 BFGS: 1960 09:54:12 -5682.147679 8.381431 BFGS: 1961 09:54:13 -5683.168121 8.304561 BFGS: 1962 09:54:13 -5684.139850 8.222951 BFGS: 1963 09:54:14 -5685.056745 8.155111 BFGS: 1964 09:54:14 -5685.937277 8.088180 BFGS: 1965 09:54:14 -5686.773164 8.031007 BFGS: 1966 09:54:15 -5687.579453 7.977195 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-5941.273752 10.178690 BFGS: 2268 09:56:11 -5941.273752 10.178685 BFGS: 2269 09:56:12 -5941.273752 10.178696 BFGS: 2270 09:56:12 -5941.273752 10.178711 BFGS: 2271 09:56:13 -5941.273752 10.178737 BFGS: 2272 09:56:13 -5941.273752 10.178740 BFGS: 2273 09:56:13 -5941.273752 10.178748 BFGS: 2274 09:56:14 -5941.273752 10.178751 BFGS: 2275 09:56:14 -5941.273752 10.178759 BFGS: 2276 09:56:15 -5941.273752 10.178768 BFGS: 2277 09:56:15 -5941.273752 10.178787 BFGS: 2278 09:56:15 -5941.273752 10.178813 BFGS: 2279 09:56:16 -5941.273752 10.178859 BFGS: 2280 09:56:16 -5941.273752 10.178930 BFGS: 2281 09:56:17 -5941.273752 10.179047 BFGS: 2282 09:56:17 -5941.273752 10.179235 BFGS: 2283 09:56:17 -5941.273753 10.179540 BFGS: 2284 09:56:18 -5941.273755 10.180031 BFGS: 2285 09:56:18 -5941.273759 10.180825 BFGS: 2286 09:56:19 -5941.273772 10.182108 BFGS: 2287 09:56:19 -5941.273805 10.184180 BFGS: 2288 09:56:20 -5941.273892 10.187524 BFGS: 2289 09:56:20 -5941.274120 10.192918 BFGS: 2290 09:56:20 -5941.274716 10.201603 BFGS: 2291 09:56:21 -5941.276277 10.215562 BFGS: 2292 09:56:21 -5941.280367 10.237903 BFGS: 2293 09:56:22 -5941.291080 10.273436 BFGS: 2294 09:56:22 -5941.319142 10.329314 BFGS: 2295 09:56:23 -5941.389209 10.410257 BFGS: 2296 09:56:23 -5941.508037 10.482614 BFGS: 2297 09:56:23 -5941.694295 10.544752 BFGS: 2298 09:56:24 -5941.958577 10.595841 BFGS: 2299 09:56:24 -5942.306313 10.635720 BFGS: 2300 09:56:25 -5942.739959 10.664413 BFGS: 2301 09:56:25 -5943.261392 10.681278 BFGS: 2302 09:56:26 -5943.867794 10.688771 BFGS: 2303 09:56:26 -5944.558457 10.688909 BFGS: 2304 09:56:26 -5945.332989 10.673112 BFGS: 2305 09:56:27 -5946.197441 10.649550 BFGS: 2306 09:56:27 -5947.150846 10.615717 BFGS: 2307 09:56:28 -5948.188049 10.571391 BFGS: 2308 09:56:28 -5949.316619 10.518580 BFGS: 2309 09:56:28 -5950.536626 10.454074 BFGS: 2310 09:56:29 -5951.853002 10.379843 BFGS: 2311 09:56:29 -5953.272900 10.294660 BFGS: 2312 09:56:30 -5954.806166 10.200912 BFGS: 2313 09:56:30 -5956.469695 10.091479 BFGS: 2314 09:56:31 -5958.179336 9.977565 BFGS: 2315 09:56:31 -5959.905677 9.859990 BFGS: 2316 09:56:31 -5961.614697 9.745000 BFGS: 2317 09:56:32 -5963.346061 9.627070 BFGS: 2318 09:56:32 -5965.087928 9.514514 BFGS: 2319 09:56:33 -5966.803289 9.402476 BFGS: 2320 09:56:33 -5968.531014 9.297313 BFGS: 2321 09:56:34 -5970.295673 9.189956 BFGS: 2322 09:56:34 -5972.075738 9.083200 BFGS: 2323 09:56:34 -5973.927684 8.971844 BFGS: 2324 09:56:35 -5975.872430 8.867421 BFGS: 2325 09:56:35 -5978.079930 9.086991 BFGS: 2326 09:56:36 -5980.693958 9.293637 BFGS: 2327 09:56:36 -5983.812932 9.448471 BFGS: 2328 09:56:36 -5987.012052 9.483868 BFGS: 2329 09:56:37 -5990.018410 9.400103 BFGS: 2330 09:56:37 -5993.027039 9.200766 BFGS: 2331 09:56:38 -5996.122611 8.889701 BFGS: 2332 09:56:38 -5999.257593 8.462695 BFGS: 2333 09:56:39 -6002.497724 7.915901 BFGS: 2334 09:56:39 -6005.597516 7.261367 BFGS: 2335 09:56:40 -6008.741498 6.556915 BFGS: 2336 09:56:40 -6011.305695 6.039576 BFGS: 2337 09:56:40 -6013.488547 6.261431 BFGS: 2338 09:56:41 -6014.951006 6.333486 BFGS: 2339 09:56:41 -6016.091689 6.564117 BFGS: 2340 09:56:42 -6017.094931 7.195510 BFGS: 2341 09:56:42 -6017.744797 7.874634 BFGS: 2342 09:56:43 -6018.048399 8.039891 BFGS: 2343 09:56:43 -6018.617901 8.308002 BFGS: 2344 09:56:43 -6018.975525 8.074340 BFGS: 2345 09:56:44 -6019.297900 7.851419 BFGS: 2346 09:56:44 -6019.609221 7.549259 BFGS: 2347 09:56:45 -6019.886063 7.277760 BFGS: 2348 09:56:45 -6020.136668 7.013370 BFGS: 2349 09:56:46 -6020.356301 6.766269 BFGS: 2350 09:56:46 -6020.541151 6.531672 BFGS: 2351 09:56:47 -6020.688478 6.312030 BFGS: 2352 09:56:47 -6020.796696 6.105014 BFGS: 2353 09:56:47 -6020.871124 5.914944 BFGS: 2354 09:56:48 -6020.921893 5.832793 BFGS: 2355 09:56:48 -6021.057431 5.741663 BFGS: 2356 09:56:49 -6021.360276 5.673667 BFGS: 2357 09:56:49 -6022.099749 5.638096 BFGS: 2358 09:56:50 -6023.203917 5.749437 BFGS: 2359 09:56:50 -6024.061025 5.949518 BFGS: 2360 09:56:50 -6024.912044 6.061687 BFGS: 2361 09:56:51 -6025.773324 6.125729 BFGS: 2362 09:56:51 -6026.659172 6.159249 BFGS: 2363 09:56:52 -6027.557318 6.168353 BFGS: 2364 09:56:52 -6028.480400 6.159096 BFGS: 2365 09:56:52 -6029.409326 6.135186 BFGS: 2366 09:56:53 -6030.354433 6.097986 BFGS: 2367 09:56:53 -6031.296793 6.051421 BFGS: 2368 09:56:54 -6032.250666 5.993828 BFGS: 2369 09:56:54 -6033.190614 5.930855 BFGS: 2370 09:56:55 -6034.147269 5.856785 BFGS: 2371 09:56:55 -6035.078398 5.781264 BFGS: 2372 09:56:55 -6036.023076 5.695758 BFGS: 2373 09:56:56 -6036.939724 5.609946 BFGS: 2374 09:56:56 -6037.861767 5.516354 BFGS: 2375 09:56:57 -6038.757969 5.422044 BFGS: 2376 09:56:57 -6039.651446 5.322552 BFGS: 2377 09:56:57 -6040.521692 5.222275 BFGS: 2378 09:56:58 -6041.381425 5.118538 BFGS: 2379 09:56:58 -6042.221609 5.013003 BFGS: 2380 09:56:59 -6043.048364 4.905003 BFGS: 2381 09:56:59 -6043.855718 4.795696 BFGS: 2382 09:57:00 -6044.644548 4.684866 BFGS: 2383 09:57:00 -6045.413801 4.576591 BFGS: 2384 09:57:00 -6046.166329 4.462086 BFGS: 2385 09:57:01 -6046.899636 4.346959 BFGS: 2386 09:57:01 -6047.610960 4.230184 BFGS: 2387 09:57:02 -6048.304000 4.114756 BFGS: 2388 09:57:02 -6048.975980 3.998525 BFGS: 2389 09:57:02 -6049.629260 3.880318 BFGS: 2390 09:57:03 -6050.260600 3.761791 BFGS: 2391 09:57:03 -6050.872378 3.642257 BFGS: 2392 09:57:04 -6051.461964 3.522261 BFGS: 2393 09:57:04 -6052.030620 3.401221 BFGS: 2394 09:57:05 -6052.578009 3.280565 BFGS: 2395 09:57:05 -6053.103718 3.159383 BFGS: 2396 09:57:05 -6053.606774 3.040951 BFGS: 2397 09:57:06 -6054.091355 2.917174 BFGS: 2398 09:57:06 -6054.552510 2.799142 BFGS: 2399 09:57:07 -6054.992246 2.721289 BFGS: 2400 09:57:07 -6055.410213 2.643151 BFGS: 2401 09:57:08 -6055.806323 2.564589 BFGS: 2402 09:57:08 -6056.178256 2.537361 BFGS: 2403 09:57:09 -6056.527488 2.558210 BFGS: 2404 09:57:09 -6056.857286 2.570647 BFGS: 2405 09:57:09 -6057.165189 2.587924 BFGS: 2406 09:57:10 -6057.450658 2.601438 BFGS: 2407 09:57:10 -6057.713249 2.617462 BFGS: 2408 09:57:11 -6057.953730 2.635050 BFGS: 2409 09:57:11 -6058.171046 2.646448 BFGS: 2410 09:57:12 -6058.365245 2.662325 BFGS: 2411 09:57:12 -6058.537515 2.675463 BFGS: 2412 09:57:12 -6058.686534 2.690750 BFGS: 2413 09:57:13 -6058.813032 2.703595 BFGS: 2414 09:57:13 -6058.915496 2.720586 BFGS: 2415 09:57:14 -6058.995974 2.731015 BFGS: 2416 09:57:14 -6059.052667 2.752727 BFGS: 2417 09:57:14 -6059.087330 2.755629 BFGS: 2418 09:57:15 -6059.098715 2.799076 BFGS: 2419 09:57:15 -6059.100404 2.771366 BFGS: 2420 09:57:16 -6059.101214 2.780032 BFGS: 2421 09:57:16 -6059.105947 2.812353 BFGS: 2422 09:57:17 -6059.113434 2.858012 BFGS: 2423 09:57:17 -6059.135837 2.919240 BFGS: 2424 09:57:17 -6059.191083 3.061459 BFGS: 2425 09:57:18 -6059.331223 3.190887 BFGS: 2426 09:57:18 -6059.603255 3.415262 BFGS: 2427 09:57:19 -6059.816518 3.429953 BFGS: 2428 09:57:19 -6060.008201 3.413085 BFGS: 2429 09:57:20 -6060.189092 3.360529 BFGS: 2430 09:57:20 -6060.357635 3.295636 BFGS: 2431 09:57:20 -6060.513906 3.216810 BFGS: 2432 09:57:21 -6060.655297 3.138266 BFGS: 2433 09:57:21 -6060.783289 3.046426 BFGS: 2434 09:57:22 -6060.896612 2.954740 BFGS: 2435 09:57:22 -6060.992208 2.863581 BFGS: 2436 09:57:23 -6061.073681 2.767630 BFGS: 2437 09:57:23 -6061.138433 2.668327 BFGS: 2438 09:57:23 -6061.186389 2.569020 BFGS: 2439 09:57:24 -6061.216799 2.468997 BFGS: 2440 09:57:24 -6061.230124 2.368208 BFGS: 2441 09:57:25 -6061.231412 2.343394 BFGS: 2442 09:57:25 -6061.231946 2.322285 BFGS: 2443 09:57:26 -6061.231984 2.318564 BFGS: 2444 09:57:26 -6061.232088 2.315047 BFGS: 2445 09:57:27 -6061.232455 2.307788 BFGS: 2446 09:57:27 -6061.233110 2.300449 BFGS: 2447 09:57:27 -6061.234977 2.287177 BFGS: 2448 09:57:28 -6061.239582 2.266488 BFGS: 2449 09:57:28 -6061.251671 2.228904 BFGS: 2450 09:57:29 -6061.282428 2.162042 BFGS: 2451 09:57:29 -6061.359401 2.031124 BFGS: 2452 09:57:30 -6061.510619 1.830182 BFGS: 2453 09:57:30 -6061.731659 1.666472 BFGS: 2454 09:57:31 -6062.032382 1.476913 BFGS: 2455 09:57:31 -6062.428163 1.130445 BFGS: 2456 09:57:31 -6062.771200 0.676397 BFGS: 2457 09:57:32 -6062.966830 0.428035 BFGS: 2458 09:57:32 -6062.991246 0.401674 BFGS: 2459 09:57:33 -6063.000702 0.344469 BFGS: 2460 09:57:33 -6063.001170 0.332132 BFGS: 2461 09:57:34 -6063.001372 0.330193 BFGS: 2462 09:57:34 -6063.001528 0.329129 BFGS: 2463 09:57:34 -6063.001571 0.329397 BFGS: 2464 09:57:35 -6063.001595 0.330026 BFGS: 2465 09:57:35 -6063.001596 0.330057 BFGS: 2466 09:57:36 -6063.001598 0.330127 BFGS: 2467 09:57:36 -6063.001610 0.330306 BFGS: 2468 09:57:37 -6063.001631 0.330465 BFGS: 2469 09:57:37 -6063.001693 0.330646 BFGS: 2470 09:57:37 -6063.001846 0.330791 BFGS: 2471 09:57:38 -6063.002252 0.330677 BFGS: 2472 09:57:38 -6063.003298 0.329752 BFGS: 2473 09:57:39 -6063.006016 0.326293 BFGS: 2474 09:57:39 -6063.012908 0.317686 BFGS: 2475 09:57:40 -6063.028731 0.317881 BFGS: 2476 09:57:40 -6063.048200 0.364309 BFGS: 2477 09:57:40 -6063.070430 0.374487 BFGS: 2478 09:57:41 -6063.094051 0.363264 BFGS: 2479 09:57:41 -6063.118024 0.332388 BFGS: 2480 09:57:42 -6063.140810 0.285095 BFGS: 2481 09:57:42 -6063.160533 0.223413 BFGS: 2482 09:57:43 -6063.175577 0.148888 BFGS: 2483 09:57:43 -6063.184351 0.060210 BFGS: 2484 09:57:44 -6063.185619 0.009972 BFGS: 2485 09:57:44 -6063.185649 0.004766 BFGS: 2486 09:57:44 -6063.185662 0.001941 BFGS: 2487 09:57:45 -6063.185662 0.000500 BFGS: 2488 09:57:45 -6063.185662 0.000035 BFGS: 2489 09:57:46 -6063.185662 0.000010 BFGS: 2490 09:57:46 -6063.185662 0.000003 BFGS: 2491 09:57:47 -6063.185662 0.000001 BFGS: 2492 09:57:47 -6063.185662 0.000001 BFGS: 2493 09:57:47 -6063.185662 0.000000 BFGS: 2494 09:57:48 -6063.185662 0.000000 BFGS: 2495 09:57:48 -6063.185662 0.000000 BFGS: 2496 09:57:49 -6063.185662 0.000000 BFGS: 2497 09:57:49 -6063.185662 0.000000 Minimization converged after 2497 steps. Maximum force component: 5.476353990143882e-09 eV/Angstrom Maximum stress component: 1.564647255650829e-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', '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', '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', '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', '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', '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', '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 = [[5.63460003e-27 4.17754193e-27 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.30904368e-17 0.00000000e+00 8.21296034e-02] [0.00000000e+00 1.08265606e-17 9.17870397e-01] [6.66666667e-01 3.33333333e-01 4.15462937e-01] [6.66666667e-01 3.33333333e-01 2.51203730e-01] [3.33333333e-01 6.66666667e-01 7.48796270e-01] [3.33333333e-01 6.66666667e-01 5.84537063e-01] [6.40439276e-02 9.35956072e-01 3.94565344e-01] [6.40439276e-02 1.28087855e-01 3.94565344e-01] [8.71912145e-01 9.35956072e-01 3.94565344e-01] [9.35956072e-01 6.40439276e-02 6.05434656e-01] [1.28087855e-01 6.40439276e-02 6.05434656e-01] [9.35956072e-01 8.71912145e-01 6.05434656e-01] [7.30710594e-01 2.69289406e-01 7.27898677e-01] [7.30710594e-01 4.61421189e-01 7.27898677e-01] [5.38578811e-01 2.69289406e-01 7.27898677e-01] [6.02622739e-01 3.97377261e-01 9.38767990e-01] [7.94754522e-01 3.97377261e-01 9.38767990e-01] [6.02622739e-01 2.05245478e-01 9.38767990e-01] [3.97377261e-01 6.02622739e-01 6.12320105e-02] [3.97377261e-01 7.94754522e-01 6.12320105e-02] [2.05245478e-01 6.02622739e-01 6.12320105e-02] [2.69289406e-01 7.30710594e-01 2.72101323e-01] [4.61421189e-01 7.30710594e-01 2.72101323e-01] 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2.84509326e-09] [-7.54694604e-10 4.35723133e-10 -2.84509326e-09] [ 1.51496024e-24 -8.71446265e-10 -2.84509326e-09] [ 7.54694604e-10 4.35723133e-10 -2.84509326e-09] [ 7.54694604e-10 -4.35723133e-10 2.84509326e-09] [-7.54694604e-10 -4.35723133e-10 2.84509326e-09] [-1.50874037e-24 8.71446265e-10 2.84509326e-09] [ 7.51944123e-10 -4.34135142e-10 1.59438755e-09] [-9.00066484e-25 8.68270283e-10 1.59438755e-09] [-7.51944123e-10 -4.34135142e-10 1.59438755e-09] [-7.51944123e-10 4.34135142e-10 -1.59438755e-09] [ 7.51944123e-10 4.34135142e-10 -1.59438755e-09] [ 6.93271331e-25 -8.68270283e-10 -1.59438755e-09] [ 7.51944123e-10 -4.34135142e-10 1.59438755e-09] [-8.02888777e-25 8.68270283e-10 1.59438755e-09] [-7.51944123e-10 -4.34135142e-10 1.59438755e-09] [-7.51944123e-10 4.34135142e-10 -1.59438755e-09] [ 7.51944123e-10 4.34135142e-10 -1.59438755e-09] [ 1.00968393e-24 -8.68270283e-10 -1.59438755e-09] [ 7.51944123e-10 -4.34135142e-10 1.59438755e-09] [-8.02888777e-25 8.68270283e-10 1.59438755e-09] 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5.57088624e-10 5.47635399e-09] [-2.63496462e-24 -1.11417725e-09 5.47635399e-09] [ 2.00032936e-10 -1.15489069e-10 1.43286616e-09] [-7.69273952e-25 2.30978138e-10 1.43286616e-09] [-2.00032936e-10 -1.15489069e-10 1.43286616e-09] [-2.00032936e-10 1.15489069e-10 -1.43286616e-09] [ 2.00032936e-10 1.15489069e-10 -1.43286616e-09] [ 7.41869590e-25 -2.30978138e-10 -1.43286616e-09] [ 2.00032936e-10 -1.15489069e-10 1.43286616e-09] [-7.43424557e-25 2.30978138e-10 1.43286616e-09] [-2.00032936e-10 -1.15489069e-10 1.43286616e-09] [-2.00032936e-10 1.15489069e-10 -1.43286616e-09] [ 2.00032936e-10 1.15489069e-10 -1.43286616e-09] [ 7.43424557e-25 -2.30978138e-10 -1.43286616e-09] [ 2.00032936e-10 -1.15489069e-10 1.43286616e-09] [-7.67718984e-25 2.30978138e-10 1.43286616e-09] [-2.00032936e-10 -1.15489069e-10 1.43286616e-09] [-2.00032936e-10 1.15489069e-10 -1.43286616e-09] [ 2.00032936e-10 1.15489069e-10 -1.43286616e-09] [ 7.40314623e-25 -2.30978138e-10 -1.43286616e-09] [ 2.85881238e-09 -1.65053610e-09 4.24673995e-09] [-1.35822376e-24 3.30107219e-09 4.24673995e-09] [-2.85881238e-09 -1.65053610e-09 4.24673995e-09] [-2.85881238e-09 1.65053610e-09 -4.24673995e-09] [ 2.85881238e-09 1.65053610e-09 -4.24673995e-09] [ 2.18540437e-24 -3.30107219e-09 -4.24673995e-09] [ 2.85881238e-09 -1.65053610e-09 4.24673995e-09] [-1.77181406e-24 3.30107219e-09 4.24673995e-09] [-2.85881238e-09 -1.65053610e-09 4.24673995e-09] [-2.85881238e-09 1.65053610e-09 -4.24673995e-09] [ 2.85881238e-09 1.65053610e-09 -4.24673995e-09] [ 2.21028385e-24 -3.30107219e-09 -4.24673995e-09] [ 2.85881238e-09 -1.65053610e-09 4.24673995e-09] [-2.21028385e-24 3.30107219e-09 4.24673995e-09] [-2.85881238e-09 -1.65053610e-09 4.24673995e-09] [-2.85881238e-09 1.65053610e-09 -4.24673995e-09] [ 2.85881238e-09 1.65053610e-09 -4.24673995e-09] [ 1.79669354e-24 -3.30107219e-09 -4.24673995e-09] [ 1.88865188e-09 -1.09041367e-09 -7.20860873e-10] [ 7.11903690e-26 2.18082734e-09 -7.20860873e-10] [-1.88865188e-09 -1.09041367e-09 -7.20860873e-10] [-1.88865188e-09 1.09041367e-09 7.20860873e-10] [ 1.88865188e-09 1.09041367e-09 7.20860873e-10] [-3.02864997e-25 -2.18082734e-09 7.20860873e-10] [ 1.88865188e-09 -1.09041367e-09 -7.20860873e-10] [ 9.60698439e-26 2.18082734e-09 -7.20860873e-10] [-1.88865188e-09 -1.09041367e-09 -7.20860873e-10] [-1.88865188e-09 1.09041367e-09 7.20860873e-10] [ 1.88865188e-09 1.09041367e-09 7.20860873e-10] [ 3.54839675e-25 -2.18082734e-09 7.20860873e-10] [ 1.88865188e-09 -1.09041367e-09 -7.20860873e-10] [ 2.90425260e-25 2.18082734e-09 -7.20860873e-10] [-1.88865188e-09 -1.09041367e-09 -7.20860873e-10] [-1.88865188e-09 1.09041367e-09 7.20860873e-10] [ 1.88865188e-09 1.09041367e-09 7.20860873e-10] [-9.23250456e-25 -2.18082734e-09 7.20860873e-10] [-1.77260432e-09 1.02341358e-09 1.50524277e-09] [-1.40441779e-24 -2.04682716e-09 1.50524277e-09] [ 1.77260432e-09 1.02341358e-09 1.50524277e-09] [ 1.77260432e-09 -1.02341358e-09 -1.50524277e-09] [-1.77260432e-09 -1.02341358e-09 -1.50524277e-09] [ 9.65948008e-25 2.04682716e-09 -1.50524277e-09] [-1.77260432e-09 1.02341358e-09 1.50524277e-09] [-9.78387745e-25 -2.04682716e-09 1.50524277e-09] [ 1.77260432e-09 1.02341358e-09 1.50524277e-09] [ 1.77260432e-09 -1.02341358e-09 -1.50524277e-09] [-1.77260432e-09 -1.02341358e-09 -1.50524277e-09] [ 1.19762264e-24 2.04682716e-09 -1.50524277e-09] [-1.77260432e-09 1.02341358e-09 1.50524277e-09] [-5.39917964e-25 -2.04682716e-09 1.50524277e-09] [ 1.77260432e-09 1.02341358e-09 1.50524277e-09] [ 1.77260432e-09 -1.02341358e-09 -1.50524277e-09] [-1.77260432e-09 -1.02341358e-09 -1.50524277e-09] [ 7.59152855e-25 2.04682716e-09 -1.50524277e-09] [-2.52394885e-09 1.45720255e-09 -2.38227531e-09] [ 1.30834645e-24 -2.91440510e-09 -2.38227531e-09] [ 2.52394885e-09 1.45720255e-09 -2.38227531e-09] [ 2.52394885e-09 -1.45720255e-09 2.38227531e-09] [-2.52394885e-09 -1.45720255e-09 2.38227531e-09] [-9.07195885e-25 2.91440510e-09 2.38227531e-09] [-2.52394885e-09 1.45720255e-09 -2.38227531e-09] [ 8.94756147e-25 -2.91440510e-09 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[-2.41409322e-10 -1.39377737e-10 -1.13260296e-09] [ 6.61629319e-25 2.78755474e-10 -1.13260296e-09] [-2.41409322e-10 1.39377737e-10 1.13260296e-09] [-5.80971202e-25 -2.78755474e-10 1.13260296e-09] [ 2.41409322e-10 1.39377737e-10 1.13260296e-09] [ 2.41409322e-10 -1.39377737e-10 -1.13260296e-09] [-2.41409322e-10 -1.39377737e-10 -1.13260296e-09] [ 5.80971202e-25 2.78755474e-10 -1.13260296e-09] [-4.77101809e-10 -8.54699374e-10 1.74132189e-10] [ 9.78742276e-10 1.41674000e-11 1.74132189e-10] [-5.01640466e-10 8.40531974e-10 1.74132189e-10] [-5.01640466e-10 -8.40531974e-10 -1.74132189e-10] [-4.77101809e-10 8.54699374e-10 -1.74132189e-10] [ 9.78742276e-10 -1.41674000e-11 -1.74132189e-10] [-4.77101809e-10 -8.54699374e-10 1.74132189e-10] [ 9.78742276e-10 1.41674000e-11 1.74132189e-10] [-5.01640466e-10 8.40531974e-10 1.74132189e-10] [-5.01640466e-10 -8.40531974e-10 -1.74132189e-10] [-4.77101809e-10 8.54699374e-10 -1.74132189e-10] [ 9.78742276e-10 -1.41674000e-11 -1.74132189e-10] [-4.77101809e-10 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-1.74132189e-10] [ 5.01640466e-10 8.40531974e-10 1.74132189e-10] [ 4.77101809e-10 -8.54699374e-10 1.74132189e-10] [-9.78742276e-10 1.41674000e-11 1.74132189e-10] [-1.15768971e-09 -2.99312224e-09 -1.22731135e-10] [ 3.17096475e-09 4.93972419e-10 -1.22731135e-10] [-2.01327504e-09 2.49914982e-09 -1.22731135e-10] [-2.01327504e-09 -2.49914982e-09 1.22731135e-10] [-1.15768971e-09 2.99312224e-09 1.22731135e-10] [ 3.17096475e-09 -4.93972419e-10 1.22731135e-10] [-1.15768971e-09 -2.99312224e-09 -1.22731135e-10] [ 3.17096475e-09 4.93972419e-10 -1.22731135e-10] [-2.01327504e-09 2.49914982e-09 -1.22731135e-10] [-2.01327504e-09 -2.49914982e-09 1.22731135e-10] [-1.15768971e-09 2.99312224e-09 1.22731135e-10] [ 3.17096475e-09 -4.93972419e-10 1.22731135e-10] [-1.15768971e-09 -2.99312224e-09 -1.22731135e-10] [ 3.17096475e-09 4.93972419e-10 -1.22731135e-10] [-2.01327504e-09 2.49914982e-09 -1.22731135e-10] [-2.01327504e-09 -2.49914982e-09 1.22731135e-10] [-1.15768971e-09 2.99312224e-09 1.22731135e-10] [ 3.17096475e-09 -4.93972419e-10 1.22731135e-10] [ 1.15768971e-09 2.99312224e-09 1.22731135e-10] [-3.17096475e-09 -4.93972419e-10 1.22731135e-10] [ 2.01327504e-09 -2.49914982e-09 1.22731135e-10] [ 2.01327504e-09 2.49914982e-09 -1.22731135e-10] [ 1.15768971e-09 -2.99312224e-09 -1.22731135e-10] [-3.17096475e-09 4.93972419e-10 -1.22731135e-10] [ 1.15768971e-09 2.99312224e-09 1.22731135e-10] [-3.17096475e-09 -4.93972419e-10 1.22731135e-10] [ 2.01327504e-09 -2.49914982e-09 1.22731135e-10] [ 2.01327504e-09 2.49914982e-09 -1.22731135e-10] [ 1.15768971e-09 -2.99312224e-09 -1.22731135e-10] [-3.17096475e-09 4.93972419e-10 -1.22731135e-10] [ 1.15768971e-09 2.99312224e-09 1.22731135e-10] [-3.17096475e-09 -4.93972419e-10 1.22731135e-10] [ 2.01327504e-09 -2.49914982e-09 1.22731135e-10] [ 2.01327504e-09 2.49914982e-09 -1.22731135e-10] [ 1.15768971e-09 -2.99312224e-09 -1.22731135e-10] [-3.17096475e-09 4.93972419e-10 -1.22731135e-10] [-1.87435887e-10 -1.08234619e-09 1.61525517e-10] [ 1.03105724e-09 3.78848856e-10 1.61525517e-10] [-8.43621354e-10 7.03497335e-10 1.61525517e-10] [-8.43621354e-10 -7.03497335e-10 -1.61525517e-10] [-1.87435887e-10 1.08234619e-09 -1.61525517e-10] [ 1.03105724e-09 -3.78848856e-10 -1.61525517e-10] [-1.87435887e-10 -1.08234619e-09 1.61525517e-10] [ 1.03105724e-09 3.78848856e-10 1.61525517e-10] [-8.43621354e-10 7.03497335e-10 1.61525517e-10] [-8.43621354e-10 -7.03497335e-10 -1.61525517e-10] [-1.87435887e-10 1.08234619e-09 -1.61525517e-10] [ 1.03105724e-09 -3.78848856e-10 -1.61525517e-10] [-1.87435887e-10 -1.08234619e-09 1.61525517e-10] [ 1.03105724e-09 3.78848856e-10 1.61525517e-10] [-8.43621354e-10 7.03497335e-10 1.61525517e-10] [-8.43621354e-10 -7.03497335e-10 -1.61525517e-10] [-1.87435887e-10 1.08234619e-09 -1.61525517e-10] [ 1.03105724e-09 -3.78848856e-10 -1.61525517e-10] [ 1.87435887e-10 1.08234619e-09 -1.61525517e-10] [-1.03105724e-09 -3.78848856e-10 -1.61525517e-10] [ 8.43621354e-10 -7.03497335e-10 -1.61525517e-10] [ 8.43621354e-10 7.03497335e-10 1.61525517e-10] [ 1.87435887e-10 -1.08234619e-09 1.61525517e-10] [-1.03105724e-09 3.78848856e-10 1.61525517e-10] [ 1.87435887e-10 1.08234619e-09 -1.61525517e-10] [-1.03105724e-09 -3.78848856e-10 -1.61525517e-10] [ 8.43621354e-10 -7.03497335e-10 -1.61525517e-10] [ 8.43621354e-10 7.03497335e-10 1.61525517e-10] [ 1.87435887e-10 -1.08234619e-09 1.61525517e-10] [-1.03105724e-09 3.78848856e-10 1.61525517e-10] [ 1.87435887e-10 1.08234619e-09 -1.61525517e-10] [-1.03105724e-09 -3.78848856e-10 -1.61525517e-10] [ 8.43621354e-10 -7.03497335e-10 -1.61525517e-10] [ 8.43621354e-10 7.03497335e-10 1.61525517e-10] [ 1.87435887e-10 -1.08234619e-09 1.61525517e-10] [-1.03105724e-09 3.78848856e-10 1.61525517e-10] [-4.73183455e-09 -5.91242453e-10 -7.34841408e-10] [ 2.87794826e-09 -3.80226770e-09 -7.34841408e-10] [ 1.85388629e-09 4.39351015e-09 -7.34841408e-10] [ 1.85388629e-09 -4.39351015e-09 7.34841408e-10] [-4.73183455e-09 5.91242453e-10 7.34841408e-10] [ 2.87794826e-09 3.80226770e-09 7.34841408e-10] [-4.73183455e-09 -5.91242453e-10 -7.34841408e-10] [ 2.87794826e-09 -3.80226770e-09 -7.34841408e-10] [ 1.85388629e-09 4.39351015e-09 -7.34841408e-10] [ 1.85388629e-09 -4.39351015e-09 7.34841408e-10] [-4.73183455e-09 5.91242453e-10 7.34841408e-10] [ 2.87794826e-09 3.80226770e-09 7.34841408e-10] [-4.73183455e-09 -5.91242453e-10 -7.34841408e-10] [ 2.87794826e-09 -3.80226770e-09 -7.34841408e-10] [ 1.85388629e-09 4.39351015e-09 -7.34841408e-10] [ 1.85388629e-09 -4.39351015e-09 7.34841408e-10] [-4.73183455e-09 5.91242453e-10 7.34841408e-10] [ 2.87794826e-09 3.80226770e-09 7.34841408e-10] [ 4.73183455e-09 5.91242453e-10 7.34841408e-10] [-2.87794826e-09 3.80226770e-09 7.34841408e-10] [-1.85388629e-09 -4.39351015e-09 7.34841408e-10] [-1.85388629e-09 4.39351015e-09 -7.34841408e-10] [ 4.73183455e-09 -5.91242453e-10 -7.34841408e-10] [-2.87794826e-09 -3.80226770e-09 -7.34841408e-10] [ 4.73183455e-09 5.91242453e-10 7.34841408e-10] [-2.87794826e-09 3.80226770e-09 7.34841408e-10] [-1.85388629e-09 -4.39351015e-09 7.34841408e-10] [-1.85388629e-09 4.39351015e-09 -7.34841408e-10] [ 4.73183455e-09 -5.91242453e-10 -7.34841408e-10] [-2.87794826e-09 -3.80226770e-09 -7.34841408e-10] [ 4.73183455e-09 5.91242453e-10 7.34841408e-10] [-2.87794826e-09 3.80226770e-09 7.34841408e-10] [-1.85388629e-09 -4.39351015e-09 7.34841408e-10] [-1.85388629e-09 4.39351015e-09 -7.34841408e-10] [ 4.73183455e-09 -5.91242453e-10 -7.34841408e-10] [-2.87794826e-09 -3.80226770e-09 -7.34841408e-10]] stress = [-1.30300012e-11 -1.30300012e-11 -1.56464726e-10 -3.66578755e-25 1.00257428e-25 1.91173190e-26] energy per atom = -19.248208452377963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0