element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 09:44:52 -794.677289 4.939125 BFGS: 1 09:44:53 -797.373539 0.860229 BFGS: 2 09:44:53 -797.770628 0.394882 BFGS: 3 09:44:53 -797.905334 0.263219 BFGS: 4 09:44:53 -797.958075 0.160365 BFGS: 5 09:44:54 -797.989905 0.124559 BFGS: 6 09:44:54 -797.999669 0.108462 BFGS: 7 09:44:54 -798.008717 0.083937 BFGS: 8 09:44:54 -798.015036 0.052413 BFGS: 9 09:44:55 -798.019420 0.048093 BFGS: 10 09:44:55 -798.023104 0.051432 BFGS: 11 09:44:55 -798.026686 0.051610 BFGS: 12 09:44:56 -798.029418 0.035544 BFGS: 13 09:44:57 -798.030805 0.028194 BFGS: 14 09:44:58 -798.031589 0.025623 BFGS: 15 09:44:59 -798.032247 0.023433 BFGS: 16 09:45:00 -798.032885 0.020372 BFGS: 17 09:45:01 -798.033374 0.022632 BFGS: 18 09:45:01 -798.033749 0.021556 BFGS: 19 09:45:02 -798.034048 0.017836 BFGS: 20 09:45:02 -798.034291 0.012440 BFGS: 21 09:45:02 -798.034493 0.012339 BFGS: 22 09:45:02 -798.034688 0.013188 BFGS: 23 09:45:03 -798.034886 0.014414 BFGS: 24 09:45:04 -798.035032 0.015598 BFGS: 25 09:45:04 -798.035096 0.015453 BFGS: 26 09:45:05 -798.035126 0.014286 BFGS: 27 09:45:06 -798.035131 0.015194 BFGS: 28 09:45:06 -798.035157 0.013796 BFGS: 29 09:45:07 -798.035186 0.013487 BFGS: 30 09:45:07 -798.035195 0.017784 BFGS: 31 09:45:08 -798.035211 0.012613 BFGS: 32 09:45:08 -798.035222 0.016101 BFGS: 33 09:45:09 -798.035236 0.012392 BFGS: 34 09:45:09 -798.035248 0.020608 BFGS: 35 09:45:10 -798.035274 0.013469 BFGS: 36 09:45:10 -798.035310 0.020049 BFGS: 37 09:45:11 -798.035337 0.011006 BFGS: 38 09:45:11 -798.035382 0.010594 BFGS: 39 09:45:12 -798.035523 0.010263 BFGS: 40 09:45:12 -798.035679 0.012225 BFGS: 41 09:45:13 -798.035913 0.011727 BFGS: 42 09:45:13 -798.036095 0.019626 BFGS: 43 09:45:13 -798.036234 0.021118 BFGS: 44 09:45:13 -798.036331 0.016262 BFGS: 45 09:45:14 -798.036406 0.010090 BFGS: 46 09:45:14 -798.036448 0.008904 BFGS: 47 09:45:14 -798.036467 0.007788 BFGS: 48 09:45:14 -798.036476 0.004993 BFGS: 49 09:45:14 -798.036481 0.004974 BFGS: 50 09:45:15 -798.036484 0.004926 BFGS: 51 09:45:15 -798.036486 0.004903 BFGS: 52 09:45:16 -798.036487 0.004903 BFGS: 53 09:45:16 -798.036489 0.004918 BFGS: 54 09:45:17 -798.036491 0.004936 BFGS: 55 09:45:17 -798.036494 0.004918 BFGS: 56 09:45:18 -798.036499 0.004816 BFGS: 57 09:45:19 -798.036507 0.004526 BFGS: 58 09:45:19 -798.036522 0.003908 BFGS: 59 09:45:20 -798.036544 0.003710 BFGS: 60 09:45:20 -798.036568 0.005908 BFGS: 61 09:45:21 -798.036592 0.007146 BFGS: 62 09:45:21 -798.036617 0.006771 BFGS: 63 09:45:22 -798.036642 0.004584 BFGS: 64 09:45:23 -798.036658 0.002873 BFGS: 65 09:45:23 -798.036662 0.001339 BFGS: 66 09:45:24 -798.036663 0.000590 BFGS: 67 09:45:24 -798.036663 0.000311 BFGS: 68 09:45:25 -798.036663 0.000113 BFGS: 69 09:45:25 -798.036663 0.000057 BFGS: 70 09:45:26 -798.036663 0.000024 BFGS: 71 09:45:26 -798.036663 0.000009 BFGS: 72 09:45:27 -798.036663 0.000003 BFGS: 73 09:45:28 -798.036663 0.000001 BFGS: 74 09:45:28 -798.036663 0.000000 BFGS: 75 09:45:29 -798.036663 0.000000 BFGS: 76 09:45:30 -798.036663 0.000000 Minimization converged after 76 steps. Maximum force component: 6.285889970592138e-09 eV/Angstrom Maximum stress component: 1.455380862686453e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.94271212e-01 9.00764232e-02] [0.00000000e+00 4.05728788e-01 9.00764232e-02] [3.56550615e-36 5.94271212e-01 9.09923577e-01] [1.61633020e-36 4.05728788e-01 9.09923577e-01] [5.00000000e-01 9.42712121e-02 5.90076423e-01] [5.00000000e-01 9.05728788e-01 5.90076423e-01] [5.00000000e-01 9.42712121e-02 4.09923577e-01] [5.00000000e-01 9.05728788e-01 4.09923577e-01] [7.95603308e-01 9.21339082e-01 1.94349764e-16] [2.04396692e-01 7.86609181e-02 1.94349764e-16] [2.04396692e-01 9.21339082e-01 1.94349764e-16] [7.95603308e-01 7.86609181e-02 1.94349764e-16] [2.95603308e-01 4.21339082e-01 5.00000000e-01] [7.04396692e-01 5.78660918e-01 5.00000000e-01] [7.04396692e-01 4.21339082e-01 5.00000000e-01] [2.95603308e-01 5.78660918e-01 5.00000000e-01] [9.51642216e-01 0.00000000e+00 4.07460847e-01] [4.83577836e-02 0.00000000e+00 4.07460847e-01] [4.83577836e-02 0.00000000e+00 5.92539153e-01] [9.51642216e-01 0.00000000e+00 5.92539153e-01] [4.51642216e-01 5.00000000e-01 9.07460847e-01] [5.48357784e-01 5.00000000e-01 9.07460847e-01] [5.48357784e-01 5.00000000e-01 9.25391532e-02] [4.51642216e-01 5.00000000e-01 9.25391532e-02] [3.47820398e-01 4.19536321e-01 7.53482176e-01] [6.52179602e-01 5.80463679e-01 7.53482176e-01] [6.52179602e-01 4.19536321e-01 2.46517824e-01] [3.47820398e-01 5.80463679e-01 2.46517824e-01] [8.47820398e-01 9.19536321e-01 2.53482176e-01] [1.52179602e-01 8.04636793e-02 2.53482176e-01] [1.52179602e-01 9.19536321e-01 7.46517824e-01] [8.47820398e-01 8.04636793e-02 7.46517824e-01] [6.52179602e-01 5.80463679e-01 2.46517824e-01] [3.47820398e-01 4.19536321e-01 2.46517824e-01] [3.47820398e-01 5.80463679e-01 7.53482176e-01] [6.52179602e-01 4.19536321e-01 7.53482176e-01] [1.52179602e-01 8.04636793e-02 7.46517824e-01] [8.47820398e-01 9.19536321e-01 7.46517824e-01] [8.47820398e-01 8.04636793e-02 2.53482176e-01] [1.52179602e-01 9.19536321e-01 2.53482176e-01] [4.14825686e-01 3.70897035e-01 8.39378888e-01] [5.85174314e-01 6.29102965e-01 8.39378888e-01] [5.85174314e-01 3.70897035e-01 1.60621112e-01] [4.14825686e-01 6.29102965e-01 1.60621112e-01] [9.14825686e-01 8.70897035e-01 3.39378888e-01] [8.51743136e-02 1.29102965e-01 3.39378888e-01] [8.51743136e-02 8.70897035e-01 6.60621112e-01] [9.14825686e-01 1.29102965e-01 6.60621112e-01] [5.85174314e-01 6.29102965e-01 1.60621112e-01] [4.14825686e-01 3.70897035e-01 1.60621112e-01] [4.14825686e-01 6.29102965e-01 8.39378888e-01] [5.85174314e-01 3.70897035e-01 8.39378888e-01] [8.51743136e-02 1.29102965e-01 6.60621112e-01] [9.14825686e-01 8.70897035e-01 6.60621112e-01] [9.14825686e-01 1.29102965e-01 3.39378888e-01] [8.51743136e-02 8.70897035e-01 3.39378888e-01] [3.21846295e-01 3.40193489e-01 6.29023372e-01] [6.78153705e-01 6.59806511e-01 6.29023372e-01] [6.78153705e-01 3.40193489e-01 3.70976628e-01] [3.21846295e-01 6.59806511e-01 3.70976628e-01] [8.21846295e-01 8.40193489e-01 1.29023372e-01] [1.78153705e-01 1.59806511e-01 1.29023372e-01] [1.78153705e-01 8.40193489e-01 8.70976628e-01] [8.21846295e-01 1.59806511e-01 8.70976628e-01] [6.78153705e-01 6.59806511e-01 3.70976628e-01] [3.21846295e-01 3.40193489e-01 3.70976628e-01] [3.21846295e-01 6.59806511e-01 6.29023372e-01] [6.78153705e-01 3.40193489e-01 6.29023372e-01] [1.78153705e-01 1.59806511e-01 8.70976628e-01] [8.21846295e-01 8.40193489e-01 8.70976628e-01] [8.21846295e-01 1.59806511e-01 1.29023372e-01] [1.78153705e-01 8.40193489e-01 1.29023372e-01] [4.57461174e-01 2.48016228e-01 7.83072884e-01] [5.42538826e-01 7.51983772e-01 7.83072884e-01] [5.42538826e-01 2.48016228e-01 2.16927116e-01] [4.57461174e-01 7.51983772e-01 2.16927116e-01] [9.57461174e-01 7.48016228e-01 2.83072884e-01] [4.25388260e-02 2.51983772e-01 2.83072884e-01] [4.25388260e-02 7.48016228e-01 7.16927116e-01] [9.57461174e-01 2.51983772e-01 7.16927116e-01] [5.42538826e-01 7.51983772e-01 2.16927116e-01] [4.57461174e-01 2.48016228e-01 2.16927116e-01] [4.57461174e-01 7.51983772e-01 7.83072884e-01] [5.42538826e-01 2.48016228e-01 7.83072884e-01] [4.25388260e-02 2.51983772e-01 7.16927116e-01] [9.57461174e-01 7.48016228e-01 7.16927116e-01] [9.57461174e-01 2.51983772e-01 2.83072884e-01] [4.25388260e-02 7.48016228e-01 2.83072884e-01] [3.63252662e-01 2.07911508e-01 5.80104095e-01] [6.36747338e-01 7.92088492e-01 5.80104095e-01] [6.36747338e-01 2.07911508e-01 4.19895905e-01] [3.63252662e-01 7.92088492e-01 4.19895905e-01] [8.63252662e-01 7.07911508e-01 8.01040954e-02] [1.36747338e-01 2.92088492e-01 8.01040954e-02] [1.36747338e-01 7.07911508e-01 9.19895905e-01] [8.63252662e-01 2.92088492e-01 9.19895905e-01] [6.36747338e-01 7.92088492e-01 4.19895905e-01] [3.63252662e-01 2.07911508e-01 4.19895905e-01] [3.63252662e-01 7.92088492e-01 5.80104095e-01] [6.36747338e-01 2.07911508e-01 5.80104095e-01] [1.36747338e-01 2.92088492e-01 9.19895905e-01] [8.63252662e-01 7.07911508e-01 9.19895905e-01] [8.63252662e-01 2.92088492e-01 8.01040954e-02] [1.36747338e-01 7.07911508e-01 8.01040954e-02] [4.31303344e-01 1.61855384e-01 6.58987737e-01] [5.68696656e-01 8.38144616e-01 6.58987737e-01] [5.68696656e-01 1.61855384e-01 3.41012263e-01] [4.31303344e-01 8.38144616e-01 3.41012263e-01] [9.31303344e-01 6.61855384e-01 1.58987737e-01] [6.86966562e-02 3.38144616e-01 1.58987737e-01] [6.86966562e-02 6.61855384e-01 8.41012263e-01] [9.31303344e-01 3.38144616e-01 8.41012263e-01] [5.68696656e-01 8.38144616e-01 3.41012263e-01] [4.31303344e-01 1.61855384e-01 3.41012263e-01] [4.31303344e-01 8.38144616e-01 6.58987737e-01] [5.68696656e-01 1.61855384e-01 6.58987737e-01] [6.86966562e-02 3.38144616e-01 8.41012263e-01] [9.31303344e-01 6.61855384e-01 8.41012263e-01] [9.31303344e-01 3.38144616e-01 1.58987737e-01] [6.86966562e-02 6.61855384e-01 1.58987737e-01]] cellpar = Cell([[16.980068331659687, 0.0, 0.0], [0.0, 9.050124481974326, -6.899914931048168e-34], [0.0, 2.2240533126265e-31, 9.121480374537818]]) forces = [[ 0.00000000e+00 3.74974415e-09 3.06607852e-09] [ 0.00000000e+00 -3.74974415e-09 3.06607852e-09] [ 0.00000000e+00 3.74974415e-09 -3.06607852e-09] [ 0.00000000e+00 -3.74974415e-09 -3.06607852e-09] [ 0.00000000e+00 3.74974415e-09 3.06607852e-09] [ 0.00000000e+00 -3.74974415e-09 3.06607852e-09] [ 0.00000000e+00 3.74974415e-09 -3.06607852e-09] [ 0.00000000e+00 -3.74974415e-09 -3.06607852e-09] [ 3.83347019e-09 6.28588997e-09 -4.79243199e-43] [-3.83347019e-09 -6.28588997e-09 4.79243199e-43] [-3.83347019e-09 6.28588997e-09 -4.79243199e-43] [ 3.83347019e-09 -6.28588997e-09 -4.49723704e-31] [ 3.83347019e-09 6.28588997e-09 -4.79243199e-43] [-3.83347019e-09 -6.28588997e-09 4.79243199e-43] [-3.83347019e-09 6.28588997e-09 -4.79243199e-43] [ 3.83347019e-09 -6.28588997e-09 -4.49723704e-31] [-8.75161582e-10 -1.80295261e-41 -7.39442563e-10] [ 8.75161582e-10 -1.80295261e-41 -7.39442563e-10] [ 8.75161582e-10 1.80295261e-41 7.39442563e-10] [-8.75161582e-10 1.80295261e-41 7.39442563e-10] [-8.75161582e-10 -1.80295261e-41 -7.39442563e-10] [ 8.75161582e-10 -1.80295261e-41 -7.39442563e-10] [ 8.75161582e-10 1.80295261e-41 7.39442563e-10] [-8.75161582e-10 1.80295261e-41 7.39442563e-10] [ 3.24025101e-09 1.36892531e-11 2.12742453e-09] [-3.24025101e-09 -1.36892531e-11 2.12742453e-09] [-3.24025101e-09 1.36892531e-11 -2.12742453e-09] [ 3.24025101e-09 -1.36892531e-11 -2.12742453e-09] [ 3.24025101e-09 1.36892531e-11 2.12742453e-09] [-3.24025101e-09 -1.36892531e-11 2.12742453e-09] [-3.24025101e-09 1.36892531e-11 -2.12742453e-09] [ 3.24025101e-09 -1.36892531e-11 -2.12742453e-09] [-3.24025101e-09 -1.36892531e-11 -2.12742453e-09] [ 3.24025101e-09 1.36892531e-11 -2.12742453e-09] [ 3.24025101e-09 -1.36892531e-11 2.12742453e-09] [-3.24025101e-09 1.36892531e-11 2.12742453e-09] [-3.24025101e-09 -1.36892531e-11 -2.12742453e-09] [ 3.24025101e-09 1.36892531e-11 -2.12742453e-09] [ 3.24025101e-09 -1.36892531e-11 2.12742453e-09] [-3.24025101e-09 1.36892531e-11 2.12742453e-09] [ 1.74847353e-09 -1.03571189e-09 2.02618222e-10] [-1.74847353e-09 1.03571189e-09 2.02618222e-10] [-1.74847353e-09 -1.03571189e-09 -2.02618222e-10] [ 1.74847353e-09 1.03571189e-09 -2.02618222e-10] [ 1.74847353e-09 -1.03571189e-09 2.02618222e-10] [-1.74847353e-09 1.03571189e-09 2.02618222e-10] [-1.74847353e-09 -1.03571189e-09 -2.02618222e-10] [ 1.74847353e-09 1.03571189e-09 -2.02618222e-10] [-1.74847353e-09 1.03571189e-09 -2.02618222e-10] [ 1.74847353e-09 -1.03571189e-09 -2.02618222e-10] [ 1.74847353e-09 1.03571189e-09 2.02618222e-10] [-1.74847353e-09 -1.03571189e-09 2.02618222e-10] [-1.74847353e-09 1.03571189e-09 -2.02618222e-10] [ 1.74847353e-09 -1.03571189e-09 -2.02618222e-10] [ 1.74847353e-09 1.03571189e-09 2.02618222e-10] [-1.74847353e-09 -1.03571189e-09 2.02618222e-10] [-3.32628527e-09 1.49837537e-09 3.35261877e-09] [ 3.32628527e-09 -1.49837537e-09 3.35261877e-09] [ 3.32628527e-09 1.49837537e-09 -3.35261877e-09] [-3.32628527e-09 -1.49837537e-09 -3.35261877e-09] [-3.32628527e-09 1.49837537e-09 3.35261877e-09] [ 3.32628527e-09 -1.49837537e-09 3.35261877e-09] [ 3.32628527e-09 1.49837537e-09 -3.35261877e-09] [-3.32628527e-09 -1.49837537e-09 -3.35261877e-09] [ 3.32628527e-09 -1.49837537e-09 -3.35261877e-09] [-3.32628527e-09 1.49837537e-09 -3.35261877e-09] [-3.32628527e-09 -1.49837537e-09 3.35261877e-09] [ 3.32628527e-09 1.49837537e-09 3.35261877e-09] [ 3.32628527e-09 -1.49837537e-09 -3.35261877e-09] [-3.32628527e-09 1.49837537e-09 -3.35261877e-09] [-3.32628527e-09 -1.49837537e-09 3.35261877e-09] [ 3.32628527e-09 1.49837537e-09 3.35261877e-09] [ 1.38818415e-09 -7.56038110e-10 -2.57823716e-09] [-1.38818415e-09 7.56038110e-10 -2.57823716e-09] [-1.38818415e-09 -7.56038110e-10 2.57823716e-09] [ 1.38818415e-09 7.56038110e-10 2.57823716e-09] [ 1.38818415e-09 -7.56038110e-10 -2.57823716e-09] [-1.38818415e-09 7.56038110e-10 -2.57823716e-09] [-1.38818415e-09 -7.56038110e-10 2.57823716e-09] [ 1.38818415e-09 7.56038110e-10 2.57823716e-09] [-1.38818415e-09 7.56038110e-10 2.57823716e-09] [ 1.38818415e-09 -7.56038110e-10 2.57823716e-09] [ 1.38818415e-09 7.56038110e-10 -2.57823716e-09] [-1.38818415e-09 -7.56038110e-10 -2.57823716e-09] [-1.38818415e-09 7.56038110e-10 2.57823716e-09] [ 1.38818415e-09 -7.56038110e-10 2.57823716e-09] [ 1.38818415e-09 7.56038110e-10 -2.57823716e-09] [-1.38818415e-09 -7.56038110e-10 -2.57823716e-09] [-1.09050303e-09 2.31641345e-09 2.91573740e-10] [ 1.09050303e-09 -2.31641345e-09 2.91573740e-10] [ 1.09050303e-09 2.31641345e-09 -2.91573740e-10] [-1.09050303e-09 -2.31641345e-09 -2.91573740e-10] [-1.09050303e-09 2.31641345e-09 2.91573740e-10] [ 1.09050303e-09 -2.31641345e-09 2.91573740e-10] [ 1.09050303e-09 2.31641345e-09 -2.91573740e-10] [-1.09050303e-09 -2.31641345e-09 -2.91573740e-10] [ 1.09050303e-09 -2.31641345e-09 -2.91573740e-10] [-1.09050303e-09 2.31641345e-09 -2.91573740e-10] [-1.09050303e-09 -2.31641345e-09 2.91573740e-10] [ 1.09050303e-09 2.31641345e-09 2.91573740e-10] [ 1.09050303e-09 -2.31641345e-09 -2.91573740e-10] [-1.09050303e-09 2.31641345e-09 -2.91573740e-10] [-1.09050303e-09 -2.31641345e-09 2.91573740e-10] [ 1.09050303e-09 2.31641345e-09 2.91573740e-10] [-3.36824870e-10 -3.11481872e-09 -4.89009194e-10] [ 3.36824870e-10 3.11481872e-09 -4.89009194e-10] [ 3.36824870e-10 -3.11481872e-09 4.89009194e-10] [-3.36824870e-10 3.11481872e-09 4.89009194e-10] [-3.36824870e-10 -3.11481872e-09 -4.89009194e-10] [ 3.36824870e-10 3.11481872e-09 -4.89009194e-10] [ 3.36824870e-10 -3.11481872e-09 4.89009194e-10] [-3.36824870e-10 3.11481872e-09 4.89009194e-10] [ 3.36824870e-10 3.11481872e-09 4.89009194e-10] [-3.36824870e-10 -3.11481872e-09 4.89009194e-10] [-3.36824870e-10 3.11481872e-09 -4.89009194e-10] [ 3.36824870e-10 -3.11481872e-09 -4.89009194e-10] [ 3.36824870e-10 3.11481872e-09 4.89009194e-10] [-3.36824870e-10 -3.11481872e-09 4.89009194e-10] [-3.36824870e-10 3.11481872e-09 -4.89009194e-10] [ 3.36824870e-10 -3.11481872e-09 -4.89009194e-10]] stress = [ 5.94717734e-11 1.45538086e-10 -3.14535803e-11 4.77804853e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.650305526495468 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0