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: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== 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 15:43:54 -1721.224572 4.4421 BFGS: 1 15:43:54 -1735.756996 1.5002 BFGS: 2 15:43:54 -1737.940952 0.7869 BFGS: 3 15:43:55 -1739.015254 0.4673 BFGS: 4 15:43:55 -1739.395144 0.2805 BFGS: 5 15:43:55 -1739.572948 0.2845 BFGS: 6 15:43:55 -1739.659485 0.2904 BFGS: 7 15:43:55 -1739.722611 0.2658 BFGS: 8 15:43:56 -1739.802225 0.2243 BFGS: 9 15:43:56 -1739.898462 0.2962 BFGS: 10 15:43:56 -1740.005802 0.2501 BFGS: 11 15:43:56 -1740.088674 0.2061 BFGS: 12 15:43:57 -1740.135055 0.2003 BFGS: 13 15:43:57 -1740.166936 0.1940 BFGS: 14 15:43:58 -1740.187958 0.1951 BFGS: 15 15:43:59 -1740.201512 0.1928 BFGS: 16 15:43:59 -1740.214596 0.1907 BFGS: 17 15:44:00 -1740.230448 0.1889 BFGS: 18 15:44:02 -1740.240876 0.1866 BFGS: 19 15:44:03 -1740.249662 0.1846 BFGS: 20 15:44:04 -1740.256973 0.1817 BFGS: 21 15:44:06 -1740.264617 0.1783 BFGS: 22 15:44:07 -1740.273508 0.1733 BFGS: 23 15:44:09 -1740.285370 0.1665 BFGS: 24 15:44:09 -1740.297686 0.1595 BFGS: 25 15:44:10 -1740.310599 0.1527 BFGS: 26 15:44:11 -1740.323881 0.1458 BFGS: 27 15:44:12 -1740.337305 0.1389 BFGS: 28 15:44:13 -1740.350723 0.1319 BFGS: 29 15:44:14 -1740.364014 0.1249 BFGS: 30 15:44:15 -1740.377062 0.1178 BFGS: 31 15:44:17 -1740.389751 0.1108 BFGS: 32 15:44:18 -1740.401961 0.1037 BFGS: 33 15:44:19 -1740.413575 0.0966 BFGS: 34 15:44:20 -1740.424482 0.0895 BFGS: 35 15:44:21 -1740.434582 0.0824 BFGS: 36 15:44:21 -1740.443787 0.0753 BFGS: 37 15:44:22 -1740.452033 0.0682 BFGS: 38 15:44:23 -1740.459367 0.0614 BFGS: 39 15:44:24 -1740.465816 0.0549 BFGS: 40 15:44:25 -1740.471321 0.0484 BFGS: 41 15:44:26 -1740.475888 0.0421 BFGS: 42 15:44:26 -1740.479613 0.0358 BFGS: 43 15:44:27 -1740.482717 0.0296 BFGS: 44 15:44:28 -1740.485626 0.0256 BFGS: 45 15:44:29 -1740.489092 0.0333 BFGS: 46 15:44:30 -1740.494222 0.0421 BFGS: 47 15:44:31 -1740.502559 0.0468 BFGS: 48 15:44:32 -1740.509645 0.0381 BFGS: 49 15:44:33 -1740.514510 0.0391 BFGS: 50 15:44:34 -1740.516729 0.0317 BFGS: 51 15:44:34 -1740.518315 0.0285 BFGS: 52 15:44:35 -1740.519691 0.0313 BFGS: 53 15:44:36 -1740.520514 0.0356 BFGS: 54 15:44:37 -1740.520760 0.0374 BFGS: 55 15:44:38 -1740.520839 0.0375 BFGS: 56 15:44:39 -1740.520904 0.0370 BFGS: 57 15:44:40 -1740.520983 0.0361 BFGS: 58 15:44:41 -1740.521101 0.0350 BFGS: 59 15:44:42 -1740.521348 0.0332 BFGS: 60 15:44:43 -1740.521907 0.0302 BFGS: 61 15:44:44 -1740.522899 0.0272 BFGS: 62 15:44:45 -1740.524068 0.0249 BFGS: 63 15:44:46 -1740.525392 0.0248 BFGS: 64 15:44:47 -1740.526825 0.0271 BFGS: 65 15:44:49 -1740.528329 0.0288 BFGS: 66 15:44:49 -1740.529874 0.0299 BFGS: 67 15:44:50 -1740.531437 0.0305 BFGS: 68 15:44:51 -1740.532997 0.0306 BFGS: 69 15:44:52 -1740.534537 0.0303 BFGS: 70 15:44:54 -1740.536041 0.0297 BFGS: 71 15:44:55 -1740.537498 0.0289 BFGS: 72 15:44:56 -1740.538895 0.0277 BFGS: 73 15:44:57 -1740.540222 0.0264 BFGS: 74 15:44:58 -1740.541484 0.0251 BFGS: 75 15:44:59 -1740.542687 0.0238 BFGS: 76 15:45:00 -1740.543787 0.0220 BFGS: 77 15:45:01 -1740.544793 0.0201 BFGS: 78 15:45:02 -1740.545685 0.0178 BFGS: 79 15:45:03 -1740.546462 0.0154 BFGS: 80 15:45:03 -1740.547114 0.0129 BFGS: 81 15:45:04 -1740.547640 0.0102 BFGS: 82 15:45:05 -1740.548034 0.0074 BFGS: 83 15:45:05 -1740.548293 0.0044 BFGS: 84 15:45:06 -1740.548413 0.0014 BFGS: 85 15:45:07 -1740.548421 0.0002 BFGS: 86 15:45:07 -1740.548421 0.0002 BFGS: 87 15:45:08 -1740.548422 0.0001 BFGS: 88 15:45:09 -1740.548422 0.0000 BFGS: 89 15:45:10 -1740.548422 0.0000 BFGS: 90 15:45:10 -1740.548422 0.0000 BFGS: 91 15:45:11 -1740.548422 0.0000 BFGS: 92 15:45:12 -1740.548422 0.0000 BFGS: 93 15:45:13 -1740.548422 0.0000 BFGS: 94 15:45:13 -1740.548422 0.0000 BFGS: 95 15:45:14 -1740.548422 0.0000 BFGS: 96 15:45:15 -1740.548422 0.0000 BFGS: 97 15:45:16 -1740.548422 0.0000 BFGS: 98 15:45:16 -1740.548422 0.0000 Minimization converged after 98 steps. Maximum force component: 7.549634611939881e-09 eV/Angstrom Maximum stress component: 2.387133898364042e-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 = [[0.00000000e+00 0.00000000e+00 1.90025088e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.30904368e-17 0.00000000e+00 1.10140542e-01] [0.00000000e+00 1.08265606e-17 8.89859458e-01] [6.66666667e-01 3.33333333e-01 4.43473875e-01] [6.66666667e-01 3.33333333e-01 2.23192791e-01] [3.33333333e-01 6.66666667e-01 7.76807209e-01] [3.33333333e-01 6.66666667e-01 5.56526125e-01] [5.42145013e-02 9.45785499e-01 4.42197349e-01] [5.42145013e-02 1.08429003e-01 4.42197349e-01] [8.91570997e-01 9.45785499e-01 4.42197349e-01] [9.45785499e-01 5.42145013e-02 5.57802651e-01] [1.08429003e-01 5.42145013e-02 5.57802651e-01] [9.45785499e-01 8.91570997e-01 5.57802651e-01] [7.20881168e-01 2.79118832e-01 7.75530682e-01] [7.20881168e-01 4.41762336e-01 7.75530682e-01] [5.58237664e-01 2.79118832e-01 7.75530682e-01] [6.12452165e-01 3.87547835e-01 8.91135985e-01] [7.75095669e-01 3.87547835e-01 8.91135985e-01] [6.12452165e-01 2.24904331e-01 8.91135985e-01] [3.87547835e-01 6.12452165e-01 1.08864015e-01] [3.87547835e-01 7.75095669e-01 1.08864015e-01] [2.24904331e-01 6.12452165e-01 1.08864015e-01] [2.79118832e-01 7.20881168e-01 2.24469318e-01] [4.41762336e-01 7.20881168e-01 2.24469318e-01] [2.79118832e-01 5.58237664e-01 2.24469318e-01] [9.15829202e-01 8.41707979e-02 4.86776532e-01] [9.15829202e-01 8.31658404e-01 4.86776532e-01] [1.68341596e-01 8.41707979e-02 4.86776532e-01] [8.41707979e-02 9.15829202e-01 5.13223468e-01] [8.31658404e-01 9.15829202e-01 5.13223468e-01] [8.41707979e-02 1.68341596e-01 5.13223468e-01] [5.82495869e-01 4.17504131e-01 8.20109865e-01] [5.82495869e-01 1.64991737e-01 8.20109865e-01] [8.35008263e-01 4.17504131e-01 8.20109865e-01] [7.50837465e-01 2.49162535e-01 8.46556801e-01] [4.98325071e-01 2.49162535e-01 8.46556801e-01] [7.50837465e-01 5.01674929e-01 8.46556801e-01] [2.49162535e-01 7.50837465e-01 1.53443199e-01] [2.49162535e-01 4.98325071e-01 1.53443199e-01] [5.01674929e-01 7.50837465e-01 1.53443199e-01] [4.17504131e-01 5.82495869e-01 1.79890135e-01] [1.64991737e-01 5.82495869e-01 1.79890135e-01] [4.17504131e-01 8.35008263e-01 1.79890135e-01] [8.86987990e-01 1.13012010e-01 6.13464152e-01] [8.86987990e-01 7.73975980e-01 6.13464152e-01] [2.26024020e-01 1.13012010e-01 6.13464152e-01] [1.13012010e-01 8.86987990e-01 3.86535848e-01] [7.73975980e-01 8.86987990e-01 3.86535848e-01] [1.13012010e-01 2.26024020e-01 3.86535848e-01] [5.53654656e-01 4.46345344e-01 9.46797485e-01] [5.53654656e-01 1.07309313e-01 9.46797485e-01] [8.92690687e-01 4.46345344e-01 9.46797485e-01] [7.79678677e-01 2.20321323e-01 7.19869182e-01] [4.40642646e-01 2.20321323e-01 7.19869182e-01] [7.79678677e-01 5.59357354e-01 7.19869182e-01] [2.20321323e-01 7.79678677e-01 2.80130818e-01] [2.20321323e-01 4.40642646e-01 2.80130818e-01] [5.59357354e-01 7.79678677e-01 2.80130818e-01] [4.46345344e-01 5.53654656e-01 5.32025150e-02] [1.07309313e-01 5.53654656e-01 5.32025150e-02] [4.46345344e-01 8.92690687e-01 5.32025150e-02] [1.25266416e-01 8.74733584e-01 2.69896406e-01] [1.25266416e-01 2.50532832e-01 2.69896406e-01] [7.49467168e-01 8.74733584e-01 2.69896406e-01] [8.74733584e-01 1.25266416e-01 7.30103594e-01] [2.50532832e-01 1.25266416e-01 7.30103594e-01] [8.74733584e-01 7.49467168e-01 7.30103594e-01] [7.91933082e-01 2.08066918e-01 6.03229740e-01] [7.91933082e-01 5.83866165e-01 6.03229740e-01] [4.16133835e-01 2.08066918e-01 6.03229740e-01] [5.41400251e-01 4.58599749e-01 6.34369270e-02] [9.17199498e-01 4.58599749e-01 6.34369270e-02] [5.41400251e-01 8.28005017e-02 6.34369270e-02] [4.58599749e-01 5.41400251e-01 9.36563073e-01] [4.58599749e-01 9.17199498e-01 9.36563073e-01] [8.28005017e-02 5.41400251e-01 9.36563073e-01] [2.08066918e-01 7.91933082e-01 3.96770260e-01] [5.83866165e-01 7.91933082e-01 3.96770260e-01] [2.08066918e-01 4.16133835e-01 3.96770260e-01] [8.29646369e-01 1.70353631e-01 4.72431663e-01] [8.29646369e-01 6.59292738e-01 4.72431663e-01] [3.40707262e-01 1.70353631e-01 4.72431663e-01] [1.70353631e-01 8.29646369e-01 5.27568337e-01] [6.59292738e-01 8.29646369e-01 5.27568337e-01] [1.70353631e-01 3.40707262e-01 5.27568337e-01] [4.96313036e-01 5.03686964e-01 8.05764997e-01] [4.96313036e-01 9.92626071e-01 8.05764997e-01] [7.37392857e-03 5.03686964e-01 8.05764997e-01] [8.37020298e-01 1.62979702e-01 8.60901670e-01] [3.25959405e-01 1.62979702e-01 8.60901670e-01] [8.37020298e-01 6.74040595e-01 8.60901670e-01] [1.62979702e-01 8.37020298e-01 1.39098330e-01] [1.62979702e-01 3.25959405e-01 1.39098330e-01] [6.74040595e-01 8.37020298e-01 1.39098330e-01] [5.03686964e-01 4.96313036e-01 1.94235003e-01] [9.92626071e-01 4.96313036e-01 1.94235003e-01] [5.03686964e-01 7.37392857e-03 1.94235003e-01] [7.71494837e-01 2.28505163e-01 5.29292746e-01] [7.71494837e-01 5.42989674e-01 5.29292746e-01] [4.57010326e-01 2.28505163e-01 5.29292746e-01] [2.28505163e-01 7.71494837e-01 4.70707254e-01] [5.42989674e-01 7.71494837e-01 4.70707254e-01] [2.28505163e-01 4.57010326e-01 4.70707254e-01] [4.38161504e-01 5.61838496e-01 8.62626079e-01] [4.38161504e-01 8.76323008e-01 8.62626079e-01] [1.23676992e-01 5.61838496e-01 8.62626079e-01] [8.95171829e-01 1.04828171e-01 8.04040587e-01] [2.09656341e-01 1.04828171e-01 8.04040587e-01] [8.95171829e-01 7.90343659e-01 8.04040587e-01] [1.04828171e-01 8.95171829e-01 1.95959413e-01] [1.04828171e-01 2.09656341e-01 1.95959413e-01] [7.90343659e-01 8.95171829e-01 1.95959413e-01] [5.61838496e-01 4.38161504e-01 1.37373921e-01] [8.76323008e-01 4.38161504e-01 1.37373921e-01] [5.61838496e-01 1.23676992e-01 1.37373921e-01] [7.31812006e-01 2.68187994e-01 3.87478727e-01] [7.31812006e-01 4.63624013e-01 3.87478727e-01] [5.36375987e-01 2.68187994e-01 3.87478727e-01] [2.68187994e-01 7.31812006e-01 6.12521273e-01] [4.63624013e-01 7.31812006e-01 6.12521273e-01] [2.68187994e-01 5.36375987e-01 6.12521273e-01] [3.98478673e-01 6.01521327e-01 7.20812061e-01] [3.98478673e-01 7.96957346e-01 7.20812061e-01] [2.03042654e-01 6.01521327e-01 7.20812061e-01] [9.34854660e-01 6.51453398e-02 9.45854606e-01] [1.30290680e-01 6.51453398e-02 9.45854606e-01] [9.34854660e-01 8.69709320e-01 9.45854606e-01] [6.51453398e-02 9.34854660e-01 5.41453939e-02] [6.51453398e-02 1.30290680e-01 5.41453939e-02] [8.69709320e-01 9.34854660e-01 5.41453939e-02] [6.01521327e-01 3.98478673e-01 2.79187939e-01] [7.96957346e-01 3.98478673e-01 2.79187939e-01] [6.01521327e-01 2.03042654e-01 2.79187939e-01] [9.06577281e-01 9.34227187e-02 9.63044425e-02] [9.06577281e-01 8.13154563e-01 9.63044425e-02] [1.86845437e-01 9.34227187e-02 9.63044425e-02] [9.34227187e-02 9.06577281e-01 9.03695558e-01] [8.13154563e-01 9.06577281e-01 9.03695558e-01] [9.34227187e-02 1.86845437e-01 9.03695558e-01] [5.73243948e-01 4.26756052e-01 4.29637776e-01] [5.73243948e-01 1.46487896e-01 4.29637776e-01] [8.53512104e-01 4.26756052e-01 4.29637776e-01] [7.60089385e-01 2.39910615e-01 2.37028891e-01] [4.79821229e-01 2.39910615e-01 2.37028891e-01] [7.60089385e-01 5.20178771e-01 2.37028891e-01] [2.39910615e-01 7.60089385e-01 7.62971109e-01] [2.39910615e-01 4.79821229e-01 7.62971109e-01] [5.20178771e-01 7.60089385e-01 7.62971109e-01] [4.26756052e-01 5.73243948e-01 5.70362224e-01] [1.46487896e-01 5.73243948e-01 5.70362224e-01] 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[-1.89867842e-09 -1.09620250e-09 1.89241057e-09] [-1.89867842e-09 1.09620250e-09 -1.89241057e-09] [ 1.89867842e-09 1.09620250e-09 -1.89241057e-09] [-2.45166351e-25 -2.19240499e-09 -1.89241057e-09] [-2.93020448e-09 1.69175435e-09 -3.42312732e-09] [ 1.42546145e-25 -3.38350869e-09 -3.42312732e-09] [ 2.93020448e-09 1.69175435e-09 -3.42312732e-09] [ 2.93020448e-09 -1.69175435e-09 3.42312732e-09] [-2.93020448e-09 -1.69175435e-09 3.42312732e-09] [ 6.98328318e-25 3.38350869e-09 3.42312732e-09] [-2.93020448e-09 1.69175435e-09 -3.42312732e-09] [-6.98328318e-25 -3.38350869e-09 -3.42312732e-09] [ 2.93020448e-09 1.69175435e-09 -3.42312732e-09] [ 2.93020448e-09 -1.69175435e-09 3.42312732e-09] [-2.93020448e-09 -1.69175435e-09 3.42312732e-09] [-1.42546145e-25 3.38350869e-09 3.42312732e-09] [-2.93020448e-09 1.69175435e-09 -3.42312732e-09] [ 1.42546145e-25 -3.38350869e-09 -3.42312732e-09] [ 2.93020448e-09 1.69175435e-09 -3.42312732e-09] [ 2.93020448e-09 -1.69175435e-09 3.42312732e-09] [-2.93020448e-09 -1.69175435e-09 3.42312732e-09] [-1.42546145e-25 3.38350869e-09 3.42312732e-09] [-1.99408162e-10 1.15128356e-10 -1.83604108e-09] [ 6.08615547e-27 -2.30256713e-10 -1.83604108e-09] [ 1.99408162e-10 1.15128356e-10 -1.83604108e-09] [ 1.99408162e-10 -1.15128356e-10 1.83604108e-09] [-1.99408162e-10 -1.15128356e-10 1.83604108e-09] [-4.94537676e-26 2.30256713e-10 1.83604108e-09] [-1.99408162e-10 1.15128356e-10 -1.83604108e-09] [ 3.19355496e-26 -2.30256713e-10 -1.83604108e-09] [ 1.99408162e-10 1.15128356e-10 -1.83604108e-09] [ 1.99408162e-10 -1.15128356e-10 1.83604108e-09] [-1.99408162e-10 -1.15128356e-10 1.83604108e-09] [-2.36043734e-26 2.30256713e-10 1.83604108e-09] [-1.99408162e-10 1.15128356e-10 -1.83604108e-09] [ 2.36043734e-26 -2.30256713e-10 -1.83604108e-09] [ 1.99408162e-10 1.15128356e-10 -1.83604108e-09] [ 1.99408162e-10 -1.15128356e-10 1.83604108e-09] [-1.99408162e-10 -1.15128356e-10 1.83604108e-09] [-2.36043734e-26 2.30256713e-10 1.83604108e-09] [ 6.53817536e-09 -3.77481731e-09 5.97808372e-09] [-2.40333314e-25 7.54963461e-09 5.97808372e-09] [-6.53817536e-09 -3.77481731e-09 5.97808372e-09] [-6.53817536e-09 3.77481731e-09 -5.97808372e-09] [ 6.53817536e-09 3.77481731e-09 -5.97808372e-09] [ 1.06751393e-24 -7.54963461e-09 -5.97808372e-09] [ 6.53817536e-09 -3.77481731e-09 5.97808372e-09] [-8.00916290e-25 7.54963461e-09 5.97808372e-09] [-6.53817536e-09 -3.77481731e-09 5.97808372e-09] [-6.53817536e-09 3.77481731e-09 -5.97808372e-09] [ 6.53817536e-09 3.77481731e-09 -5.97808372e-09] [ 2.40333314e-25 -7.54963461e-09 -5.97808372e-09] [ 6.53817536e-09 -3.77481731e-09 5.97808372e-09] [ 3.20249661e-25 7.54963461e-09 5.97808372e-09] [-6.53817536e-09 -3.77481731e-09 5.97808372e-09] [-6.53817536e-09 3.77481731e-09 -5.97808372e-09] [ 6.53817536e-09 3.77481731e-09 -5.97808372e-09] [-5.86847298e-25 -7.54963461e-09 -5.97808372e-09] [-1.65776162e-09 9.57109120e-10 -1.08479647e-09] [ 3.46528521e-25 -1.91421824e-09 -1.08479647e-09] [ 1.65776162e-09 9.57109120e-10 -1.08479647e-09] [ 1.65776162e-09 -9.57109120e-10 1.08479647e-09] [-1.65776162e-09 -9.57109120e-10 1.08479647e-09] [ 2.07207529e-25 1.91421824e-09 1.08479647e-09] [-1.65776162e-09 9.57109120e-10 -1.08479647e-09] [-6.70617856e-26 -1.91421824e-09 -1.08479647e-09] [ 1.65776162e-09 9.57109120e-10 -1.08479647e-09] [ 1.65776162e-09 -9.57109120e-10 1.08479647e-09] [-1.65776162e-09 -9.57109120e-10 1.08479647e-09] [ 1.40558120e-25 1.91421824e-09 1.08479647e-09] [-1.65776162e-09 9.57109120e-10 -1.08479647e-09] [-3.47353273e-25 -1.91421824e-09 -1.08479647e-09] [ 1.65776162e-09 9.57109120e-10 -1.08479647e-09] [ 1.65776162e-09 -9.57109120e-10 1.08479647e-09] [-1.65776162e-09 -9.57109120e-10 1.08479647e-09] [ 2.07207529e-25 1.91421824e-09 1.08479647e-09] [-6.16967318e-10 3.56206247e-10 -5.01559409e-09] [ 8.91756798e-26 -7.12412495e-10 -5.01559409e-09] [ 6.16967318e-10 3.56206247e-10 -5.01559409e-09] [ 6.16967318e-10 -3.56206247e-10 5.01559409e-09] [-6.16967318e-10 -3.56206247e-10 5.01559409e-09] [ 5.43935266e-26 7.12412495e-10 5.01559409e-09] [-6.16967318e-10 3.56206247e-10 -5.01559409e-09] [ 1.55825089e-25 -7.12412495e-10 -5.01559409e-09] [ 6.16967318e-10 3.56206247e-10 -5.01559409e-09] [ 6.16967318e-10 -3.56206247e-10 5.01559409e-09] [-6.16967318e-10 -3.56206247e-10 5.01559409e-09] [ 8.42947687e-26 7.12412495e-10 5.01559409e-09] [-6.16967318e-10 3.56206247e-10 -5.01559409e-09] [-1.57791103e-25 -7.12412495e-10 -5.01559409e-09] [ 6.16967318e-10 3.56206247e-10 -5.01559409e-09] [ 6.16967318e-10 -3.56206247e-10 5.01559409e-09] [-6.16967318e-10 -3.56206247e-10 5.01559409e-09] [ 6.93441476e-26 7.12412495e-10 5.01559409e-09] [-8.68263994e-10 5.01292451e-10 -2.90482894e-09] [ 1.65564241e-25 -1.00258490e-09 -2.90482894e-09] [ 8.68263994e-10 5.01292451e-10 -2.90482894e-09] [ 8.68263994e-10 -5.01292451e-10 2.90482894e-09] [-8.68263994e-10 -5.01292451e-10 2.90482894e-09] [-9.89148315e-26 1.00258490e-09 2.90482894e-09] [-8.68263994e-10 5.01292451e-10 -2.90482894e-09] [ 3.05709985e-25 -1.00258490e-09 -2.90482894e-09] [ 8.68263994e-10 5.01292451e-10 -2.90482894e-09] [ 8.68263994e-10 -5.01292451e-10 2.90482894e-09] [-8.68263994e-10 -5.01292451e-10 2.90482894e-09] [ 4.12309123e-26 1.00258490e-09 2.90482894e-09] [-8.68263994e-10 5.01292451e-10 -2.90482894e-09] [-4.12309123e-26 -1.00258490e-09 -2.90482894e-09] [ 8.68263994e-10 5.01292451e-10 -2.90482894e-09] [ 8.68263994e-10 -5.01292451e-10 2.90482894e-09] [-8.68263994e-10 -5.01292451e-10 2.90482894e-09] [ 4.12309123e-26 1.00258490e-09 2.90482894e-09] [-2.00169855e-09 1.15568120e-09 5.78236569e-09] [ 3.17482757e-25 -2.31136240e-09 5.78236569e-09] [ 2.00169855e-09 1.15568120e-09 5.78236569e-09] [ 2.00169855e-09 -1.15568120e-09 -5.78236569e-09] [-2.00169855e-09 -1.15568120e-09 -5.78236569e-09] [-1.84183938e-25 2.31136240e-09 -5.78236569e-09] [-2.00169855e-09 1.15568120e-09 5.78236569e-09] [ 5.97774244e-25 -2.31136240e-09 5.78236569e-09] [ 2.00169855e-09 1.15568120e-09 5.78236569e-09] [ 2.00169855e-09 -1.15568120e-09 -5.78236569e-09] [-2.00169855e-09 -1.15568120e-09 -5.78236569e-09] [ 9.61075495e-26 2.31136240e-09 -5.78236569e-09] [-2.00169855e-09 1.15568120e-09 5.78236569e-09] [-3.02902703e-25 -2.31136240e-09 5.78236569e-09] [ 2.00169855e-09 1.15568120e-09 5.78236569e-09] [ 2.00169855e-09 -1.15568120e-09 -5.78236569e-09] [-2.00169855e-09 -1.15568120e-09 -5.78236569e-09] [ 9.61075495e-26 2.31136240e-09 -5.78236569e-09] [ 9.49677920e-10 -3.09463714e-10 -1.33878580e-09] [-2.06835522e-10 9.77177061e-10 -1.33878580e-09] [-7.42842398e-10 -6.67713347e-10 -1.33878580e-09] [-7.42842398e-10 6.67713347e-10 1.33878580e-09] [ 9.49677920e-10 3.09463714e-10 1.33878580e-09] [-2.06835522e-10 -9.77177061e-10 1.33878580e-09] [ 9.49677920e-10 -3.09463714e-10 -1.33878580e-09] [-2.06835522e-10 9.77177061e-10 -1.33878580e-09] [-7.42842398e-10 -6.67713347e-10 -1.33878580e-09] [-7.42842398e-10 6.67713347e-10 1.33878580e-09] [ 9.49677920e-10 3.09463714e-10 1.33878580e-09] [-2.06835522e-10 -9.77177061e-10 1.33878580e-09] [ 9.49677920e-10 -3.09463714e-10 -1.33878580e-09] [-2.06835522e-10 9.77177061e-10 -1.33878580e-09] [-7.42842398e-10 -6.67713347e-10 -1.33878580e-09] [-7.42842398e-10 6.67713347e-10 1.33878580e-09] [ 9.49677920e-10 3.09463714e-10 1.33878580e-09] [-2.06835522e-10 -9.77177061e-10 1.33878580e-09] [-9.49677920e-10 3.09463714e-10 1.33878580e-09] [ 2.06835522e-10 -9.77177061e-10 1.33878580e-09] [ 7.42842398e-10 6.67713347e-10 1.33878580e-09] [ 7.42842398e-10 -6.67713347e-10 -1.33878580e-09] [-9.49677920e-10 -3.09463714e-10 -1.33878580e-09] [ 2.06835522e-10 9.77177061e-10 -1.33878580e-09] [-9.49677920e-10 3.09463714e-10 1.33878580e-09] [ 2.06835522e-10 -9.77177061e-10 1.33878580e-09] [ 7.42842398e-10 6.67713347e-10 1.33878580e-09] [ 7.42842398e-10 -6.67713347e-10 -1.33878580e-09] [-9.49677920e-10 -3.09463714e-10 -1.33878580e-09] [ 2.06835522e-10 9.77177061e-10 -1.33878580e-09] [-9.49677920e-10 3.09463714e-10 1.33878580e-09] [ 2.06835522e-10 -9.77177061e-10 1.33878580e-09] [ 7.42842398e-10 6.67713347e-10 1.33878580e-09] [ 7.42842398e-10 -6.67713347e-10 -1.33878580e-09] [-9.49677920e-10 -3.09463714e-10 -1.33878580e-09] [ 2.06835522e-10 9.77177061e-10 -1.33878580e-09] [-2.13816772e-09 9.85219321e-10 -4.66654999e-11] [ 2.15858902e-10 -2.34431723e-09 -4.66654999e-11] [ 1.92230882e-09 1.35909791e-09 -4.66654999e-11] [ 1.92230882e-09 -1.35909791e-09 4.66654999e-11] [-2.13816772e-09 -9.85219321e-10 4.66654999e-11] [ 2.15858902e-10 2.34431723e-09 4.66654999e-11] [-2.13816772e-09 9.85219321e-10 -4.66654999e-11] [ 2.15858902e-10 -2.34431723e-09 -4.66654999e-11] [ 1.92230882e-09 1.35909791e-09 -4.66654999e-11] [ 1.92230882e-09 -1.35909791e-09 4.66654999e-11] [-2.13816772e-09 -9.85219321e-10 4.66654999e-11] [ 2.15858902e-10 2.34431723e-09 4.66654999e-11] [-2.13816772e-09 9.85219321e-10 -4.66654999e-11] [ 2.15858902e-10 -2.34431723e-09 -4.66654999e-11] [ 1.92230882e-09 1.35909791e-09 -4.66654999e-11] [ 1.92230882e-09 -1.35909791e-09 4.66654999e-11] [-2.13816772e-09 -9.85219321e-10 4.66654999e-11] [ 2.15858902e-10 2.34431723e-09 4.66654999e-11] [ 2.13816772e-09 -9.85219321e-10 4.66654999e-11] [-2.15858902e-10 2.34431723e-09 4.66654999e-11] [-1.92230882e-09 -1.35909791e-09 4.66654999e-11] [-1.92230882e-09 1.35909791e-09 -4.66654999e-11] [ 2.13816772e-09 9.85219321e-10 -4.66654999e-11] [-2.15858902e-10 -2.34431723e-09 -4.66654999e-11] [ 2.13816772e-09 -9.85219321e-10 4.66654999e-11] [-2.15858902e-10 2.34431723e-09 4.66654999e-11] [-1.92230882e-09 -1.35909791e-09 4.66654999e-11] [-1.92230882e-09 1.35909791e-09 -4.66654999e-11] [ 2.13816772e-09 9.85219321e-10 -4.66654999e-11] [-2.15858902e-10 -2.34431723e-09 -4.66654999e-11] [ 2.13816772e-09 -9.85219321e-10 4.66654999e-11] [-2.15858902e-10 2.34431723e-09 4.66654999e-11] [-1.92230882e-09 -1.35909791e-09 4.66654999e-11] [-1.92230882e-09 1.35909791e-09 -4.66654999e-11] [ 2.13816772e-09 9.85219321e-10 -4.66654999e-11] [-2.15858902e-10 -2.34431723e-09 -4.66654999e-11] [ 3.13637241e-09 1.06034611e-09 2.12346556e-11] [-2.48647287e-09 2.18600513e-09 2.12346556e-11] [-6.49899539e-10 -3.24635124e-09 2.12346556e-11] [-6.49899539e-10 3.24635124e-09 -2.12346556e-11] [ 3.13637241e-09 -1.06034611e-09 -2.12346556e-11] [-2.48647287e-09 -2.18600513e-09 -2.12346556e-11] [ 3.13637241e-09 1.06034611e-09 2.12346556e-11] [-2.48647287e-09 2.18600513e-09 2.12346556e-11] [-6.49899539e-10 -3.24635124e-09 2.12346556e-11] [-6.49899539e-10 3.24635124e-09 -2.12346556e-11] [ 3.13637241e-09 -1.06034611e-09 -2.12346556e-11] [-2.48647287e-09 -2.18600513e-09 -2.12346556e-11] [ 3.13637241e-09 1.06034611e-09 2.12346556e-11] [-2.48647287e-09 2.18600513e-09 2.12346556e-11] [-6.49899539e-10 -3.24635124e-09 2.12346556e-11] [-6.49899539e-10 3.24635124e-09 -2.12346556e-11] [ 3.13637241e-09 -1.06034611e-09 -2.12346556e-11] [-2.48647287e-09 -2.18600513e-09 -2.12346556e-11] [-3.13637241e-09 -1.06034611e-09 -2.12346556e-11] [ 2.48647287e-09 -2.18600513e-09 -2.12346556e-11] [ 6.49899539e-10 3.24635124e-09 -2.12346556e-11] [ 6.49899539e-10 -3.24635124e-09 2.12346556e-11] [-3.13637241e-09 1.06034611e-09 2.12346556e-11] [ 2.48647287e-09 2.18600513e-09 2.12346556e-11] [-3.13637241e-09 -1.06034611e-09 -2.12346556e-11] [ 2.48647287e-09 -2.18600513e-09 -2.12346556e-11] [ 6.49899539e-10 3.24635124e-09 -2.12346556e-11] [ 6.49899539e-10 -3.24635124e-09 2.12346556e-11] [-3.13637241e-09 1.06034611e-09 2.12346556e-11] [ 2.48647287e-09 2.18600513e-09 2.12346556e-11] [-3.13637241e-09 -1.06034611e-09 -2.12346556e-11] [ 2.48647287e-09 -2.18600513e-09 -2.12346556e-11] [ 6.49899539e-10 3.24635124e-09 -2.12346556e-11] [ 6.49899539e-10 -3.24635124e-09 2.12346556e-11] [-3.13637241e-09 1.06034611e-09 2.12346556e-11] [ 2.48647287e-09 2.18600513e-09 2.12346556e-11] [ 3.82300283e-09 2.49221442e-09 -4.00874300e-09] [-4.06982241e-09 2.06471036e-09 -4.00874300e-09] [ 2.46819583e-10 -4.55692477e-09 -4.00874300e-09] [ 2.46819583e-10 4.55692477e-09 4.00874300e-09] [ 3.82300283e-09 -2.49221442e-09 4.00874300e-09] [-4.06982241e-09 -2.06471036e-09 4.00874300e-09] [ 3.82300283e-09 2.49221442e-09 -4.00874300e-09] [-4.06982241e-09 2.06471036e-09 -4.00874300e-09] [ 2.46819583e-10 -4.55692477e-09 -4.00874300e-09] [ 2.46819583e-10 4.55692477e-09 4.00874300e-09] [ 3.82300283e-09 -2.49221442e-09 4.00874300e-09] [-4.06982241e-09 -2.06471036e-09 4.00874300e-09] [ 3.82300283e-09 2.49221442e-09 -4.00874300e-09] [-4.06982241e-09 2.06471036e-09 -4.00874300e-09] [ 2.46819583e-10 -4.55692477e-09 -4.00874300e-09] [ 2.46819583e-10 4.55692477e-09 4.00874300e-09] [ 3.82300283e-09 -2.49221442e-09 4.00874300e-09] [-4.06982241e-09 -2.06471036e-09 4.00874300e-09] [-3.82300283e-09 -2.49221442e-09 4.00874300e-09] [ 4.06982241e-09 -2.06471036e-09 4.00874300e-09] [-2.46819583e-10 4.55692477e-09 4.00874300e-09] [-2.46819583e-10 -4.55692477e-09 -4.00874300e-09] [-3.82300283e-09 2.49221442e-09 -4.00874300e-09] [ 4.06982241e-09 2.06471036e-09 -4.00874300e-09] [-3.82300283e-09 -2.49221442e-09 4.00874300e-09] [ 4.06982241e-09 -2.06471036e-09 4.00874300e-09] [-2.46819583e-10 4.55692477e-09 4.00874300e-09] [-2.46819583e-10 -4.55692477e-09 -4.00874300e-09] [-3.82300283e-09 2.49221442e-09 -4.00874300e-09] [ 4.06982241e-09 2.06471036e-09 -4.00874300e-09] [-3.82300283e-09 -2.49221442e-09 4.00874300e-09] [ 4.06982241e-09 -2.06471036e-09 4.00874300e-09] [-2.46819583e-10 4.55692477e-09 4.00874300e-09] [-2.46819583e-10 -4.55692477e-09 -4.00874300e-09] [-3.82300283e-09 2.49221442e-09 -4.00874300e-09] [ 4.06982241e-09 2.06471036e-09 -4.00874300e-09]] stress = [-2.03650985e-10 -2.03650985e-10 -2.38713390e-10 -6.16884520e-26 -2.40229021e-26 1.22761370e-25] energy per atom = -5.52555054470556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0