element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI144_206_2de_e Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0878', '0.99990998', '0.72753021', '0.37750788', '0.86225898', '0.36158481', '0.37345964', '0.7551385', '0.44472022'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.99990998 0. 0.25 ] [0.72753021 0. 0.25 ] [0.87750788 0.36225898 0.86158481] [0.37345964 0.7551385 0.44472022]] spacegroup = 206 cell = [[12.0878, 0, 0], [0, 12.0878, 0], [0, 0, 12.0878]] ========================================= Step Time Energy fmax BFGS: 0 15:55:28 -1020.727412 3.372726 BFGS: 1 15:55:29 -1028.562499 1.530316 BFGS: 2 15:55:29 -1030.394032 0.753604 BFGS: 3 15:55:29 -1030.594572 0.763885 BFGS: 4 15:55:30 -1030.960524 0.788169 BFGS: 5 15:55:30 -1031.040395 0.785235 BFGS: 6 15:55:30 -1031.176615 0.770875 BFGS: 7 15:55:30 -1031.285056 0.754201 BFGS: 8 15:55:31 -1031.380226 0.736999 BFGS: 9 15:55:31 -1031.466720 0.719947 BFGS: 10 15:55:31 -1031.546909 0.703386 BFGS: 11 15:55:31 -1031.622976 0.687446 BFGS: 12 15:55:32 -1031.696870 0.672115 BFGS: 13 15:55:32 -1031.770023 0.657319 BFGS: 14 15:55:32 -1031.843316 0.642970 BFGS: 15 15:55:33 -1031.917215 0.628989 BFGS: 16 15:55:33 -1031.991920 0.615313 BFGS: 17 15:55:33 -1032.067477 0.601986 BFGS: 18 15:55:34 -1032.143794 0.588986 BFGS: 19 15:55:34 -1032.220744 0.576198 BFGS: 20 15:55:34 -1032.298251 0.563585 BFGS: 21 15:55:34 -1032.376199 0.551125 BFGS: 22 15:55:35 -1032.454452 0.538806 BFGS: 23 15:55:35 -1032.532870 0.526616 BFGS: 24 15:55:35 -1032.611310 0.514442 BFGS: 25 15:55:35 -1032.689611 0.502220 BFGS: 26 15:55:36 -1032.767643 0.490123 BFGS: 27 15:55:36 -1032.845269 0.478127 BFGS: 28 15:55:36 -1032.922328 0.465865 BFGS: 29 15:55:37 -1032.998970 0.453536 BFGS: 30 15:55:37 -1033.074952 0.441190 BFGS: 31 15:55:38 -1033.150082 0.428667 BFGS: 32 15:55:38 -1033.224265 0.416162 BFGS: 33 15:55:39 -1033.297361 0.403745 BFGS: 34 15:55:40 -1033.369252 0.391417 BFGS: 35 15:55:40 -1033.439835 0.379175 BFGS: 36 15:55:41 -1033.509012 0.367018 BFGS: 37 15:55:41 -1033.576697 0.354942 BFGS: 38 15:55:42 -1033.642809 0.342945 BFGS: 39 15:55:42 -1033.707275 0.331026 BFGS: 40 15:55:42 -1033.770026 0.319182 BFGS: 41 15:55:43 -1033.831004 0.307413 BFGS: 42 15:55:43 -1033.890153 0.295717 BFGS: 43 15:55:43 -1033.947425 0.284092 BFGS: 44 15:55:43 -1034.002775 0.272538 BFGS: 45 15:55:44 -1034.056165 0.261053 BFGS: 46 15:55:44 -1034.107560 0.249637 BFGS: 47 15:55:44 -1034.156930 0.238288 BFGS: 48 15:55:45 -1034.204249 0.227006 BFGS: 49 15:55:45 -1034.249494 0.215790 BFGS: 50 15:55:46 -1034.292646 0.204640 BFGS: 51 15:55:46 -1034.333688 0.193554 BFGS: 52 15:55:47 -1034.372606 0.182533 BFGS: 53 15:55:47 -1034.409383 0.171442 BFGS: 54 15:55:48 -1034.443981 0.160265 BFGS: 55 15:55:48 -1034.476387 0.149168 BFGS: 56 15:55:48 -1034.506592 0.138139 BFGS: 57 15:55:49 -1034.534591 0.127178 BFGS: 58 15:55:49 -1034.560379 0.116284 BFGS: 59 15:55:50 -1034.583953 0.105456 BFGS: 60 15:55:50 -1034.605314 0.094695 BFGS: 61 15:55:51 -1034.624460 0.084000 BFGS: 62 15:55:51 -1034.641394 0.073371 BFGS: 63 15:55:51 -1034.656117 0.062808 BFGS: 64 15:55:51 -1034.668634 0.052313 BFGS: 65 15:55:52 -1034.678947 0.041886 BFGS: 66 15:55:52 -1034.687061 0.031530 BFGS: 67 15:55:52 -1034.692979 0.021248 BFGS: 68 15:55:53 -1034.696705 0.011047 BFGS: 69 15:55:53 -1034.698242 0.003224 BFGS: 70 15:55:53 -1034.698291 0.002249 BFGS: 71 15:55:54 -1034.698298 0.001971 BFGS: 72 15:55:54 -1034.698322 0.000629 BFGS: 73 15:55:54 -1034.698324 0.000357 BFGS: 74 15:55:54 -1034.698324 0.000212 BFGS: 75 15:55:55 -1034.698324 0.000121 BFGS: 76 15:55:55 -1034.698324 0.000020 BFGS: 77 15:55:55 -1034.698324 0.000010 BFGS: 78 15:55:55 -1034.698324 0.000007 BFGS: 79 15:55:56 -1034.698324 0.000006 BFGS: 80 15:55:56 -1034.698324 0.000004 BFGS: 81 15:55:56 -1034.698324 0.000003 BFGS: 82 15:55:56 -1034.698324 0.000001 BFGS: 83 15:55:57 -1034.698324 0.000000 BFGS: 84 15:55:57 -1034.698324 0.000000 BFGS: 85 15:55:57 -1034.698324 0.000000 BFGS: 86 15:55:57 -1034.698324 0.000000 BFGS: 87 15:55:58 -1034.698324 0.000000 Minimization converged after 87 steps. Maximum force component: 4.625142049445125e-09 eV/Angstrom Maximum stress component: 5.4071474815446475e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.90002176e-01 5.72810116e-34 2.50000000e-01] [5.09997824e-01 1.46608301e-33 7.50000000e-01] [9.99782431e-03 5.00000000e-01 2.50000000e-01] [4.90002176e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 9.90002176e-01 1.22694156e-33] [7.50000000e-01 5.09997824e-01 1.13748582e-33] [2.50000000e-01 9.99782431e-03 5.00000000e-01] [7.50000000e-01 4.90002176e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 9.90002176e-01] [1.46954519e-16 7.50000000e-01 5.09997824e-01] [5.00000000e-01 2.50000000e-01 9.99782431e-03] [5.00000000e-01 7.50000000e-01 4.90002176e-01] [9.99782431e-03 0.00000000e+00 7.50000000e-01] [4.90002176e-01 0.00000000e+00 2.50000000e-01] [9.90002176e-01 5.00000000e-01 7.50000000e-01] [5.09997824e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 9.99782431e-03 0.00000000e+00] [2.50000000e-01 4.90002176e-01 0.00000000e+00] [7.50000000e-01 9.90002176e-01 5.00000000e-01] [2.50000000e-01 5.09997824e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 9.99782431e-03] [1.46954519e-16 2.50000000e-01 4.90002176e-01] [5.00000000e-01 7.50000000e-01 9.90002176e-01] [5.00000000e-01 2.50000000e-01 5.09997824e-01] [7.24065314e-01 0.00000000e+00 2.50000000e-01] [7.75934686e-01 0.00000000e+00 7.50000000e-01] [2.75934686e-01 5.00000000e-01 2.50000000e-01] [2.24065314e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.24065314e-01 2.06877777e-33] [7.50000000e-01 7.75934686e-01 1.28639743e-33] [2.50000000e-01 2.75934686e-01 5.00000000e-01] [7.50000000e-01 2.24065314e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 7.24065314e-01] [1.46954519e-16 7.50000000e-01 7.75934686e-01] [5.00000000e-01 2.50000000e-01 2.75934686e-01] [5.00000000e-01 7.50000000e-01 2.24065314e-01] [2.75934686e-01 8.60211372e-34 7.50000000e-01] [2.24065314e-01 1.73142538e-33 2.50000000e-01] [7.24065314e-01 5.00000000e-01 7.50000000e-01] [7.75934686e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.75934686e-01 0.00000000e+00] [2.50000000e-01 2.24065314e-01 0.00000000e+00] [7.50000000e-01 7.24065314e-01 5.00000000e-01] [2.50000000e-01 7.75934686e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 2.75934686e-01] [1.46954519e-16 2.50000000e-01 2.24065314e-01] [5.00000000e-01 7.50000000e-01 7.24065314e-01] [5.00000000e-01 2.50000000e-01 7.75934686e-01] [8.81955861e-01 3.53392022e-01 8.55634831e-01] [6.18044139e-01 6.46607978e-01 3.55634831e-01] [1.18044139e-01 8.53392022e-01 6.44365169e-01] [3.81955861e-01 1.46607978e-01 1.44365169e-01] [8.55634831e-01 8.81955861e-01 3.53392022e-01] [3.55634831e-01 6.18044139e-01 6.46607978e-01] [6.44365169e-01 1.18044139e-01 8.53392022e-01] [1.44365169e-01 3.81955861e-01 1.46607978e-01] [3.53392022e-01 8.55634831e-01 8.81955861e-01] [6.46607978e-01 3.55634831e-01 6.18044139e-01] [8.53392022e-01 6.44365169e-01 1.18044139e-01] [1.46607978e-01 1.44365169e-01 3.81955861e-01] [3.81955861e-01 8.53392022e-01 3.55634831e-01] [1.18044139e-01 1.46607978e-01 8.55634831e-01] [6.18044139e-01 3.53392022e-01 1.44365169e-01] [8.81955861e-01 6.46607978e-01 6.44365169e-01] [3.55634831e-01 3.81955861e-01 8.53392022e-01] [8.55634831e-01 1.18044139e-01 1.46607978e-01] [1.44365169e-01 6.18044139e-01 3.53392022e-01] [6.44365169e-01 8.81955861e-01 6.46607978e-01] [8.53392022e-01 3.55634831e-01 3.81955861e-01] [1.46607978e-01 8.55634831e-01 1.18044139e-01] [3.53392022e-01 1.44365169e-01 6.18044139e-01] [6.46607978e-01 6.44365169e-01 8.81955861e-01] [1.18044139e-01 6.46607978e-01 1.44365169e-01] [3.81955861e-01 3.53392022e-01 6.44365169e-01] [8.81955861e-01 1.46607978e-01 3.55634831e-01] [6.18044139e-01 8.53392022e-01 8.55634831e-01] [1.44365169e-01 1.18044139e-01 6.46607978e-01] [6.44365169e-01 3.81955861e-01 3.53392022e-01] [3.55634831e-01 8.81955861e-01 1.46607978e-01] [8.55634831e-01 6.18044139e-01 8.53392022e-01] [6.46607978e-01 1.44365169e-01 1.18044139e-01] [3.53392022e-01 6.44365169e-01 3.81955861e-01] [1.46607978e-01 3.55634831e-01 8.81955861e-01] [8.53392022e-01 8.55634831e-01 6.18044139e-01] [6.18044139e-01 1.46607978e-01 6.44365169e-01] [8.81955861e-01 8.53392022e-01 1.44365169e-01] [3.81955861e-01 6.46607978e-01 8.55634831e-01] [1.18044139e-01 3.53392022e-01 3.55634831e-01] [6.44365169e-01 6.18044139e-01 1.46607978e-01] [1.44365169e-01 8.81955861e-01 8.53392022e-01] [8.55634831e-01 3.81955861e-01 6.46607978e-01] [3.55634831e-01 1.18044139e-01 3.53392022e-01] [1.46607978e-01 6.44365169e-01 6.18044139e-01] [8.53392022e-01 1.44365169e-01 8.81955861e-01] [6.46607978e-01 8.55634831e-01 3.81955861e-01] [3.53392022e-01 3.55634831e-01 1.18044139e-01] [3.72100743e-01 7.57521565e-01 4.41489881e-01] [1.27899257e-01 2.42478435e-01 9.41489881e-01] [6.27899257e-01 2.57521565e-01 5.85101194e-02] [8.72100743e-01 7.42478435e-01 5.58510119e-01] [4.41489881e-01 3.72100743e-01 7.57521565e-01] [9.41489881e-01 1.27899257e-01 2.42478435e-01] [5.85101194e-02 6.27899257e-01 2.57521565e-01] [5.58510119e-01 8.72100743e-01 7.42478435e-01] [7.57521565e-01 4.41489881e-01 3.72100743e-01] [2.42478435e-01 9.41489881e-01 1.27899257e-01] [2.57521565e-01 5.85101194e-02 6.27899257e-01] [7.42478435e-01 5.58510119e-01 8.72100743e-01] [8.72100743e-01 2.57521565e-01 9.41489881e-01] [6.27899257e-01 7.42478435e-01 4.41489881e-01] [1.27899257e-01 7.57521565e-01 5.58510119e-01] [3.72100743e-01 2.42478435e-01 5.85101194e-02] [9.41489881e-01 8.72100743e-01 2.57521565e-01] [4.41489881e-01 6.27899257e-01 7.42478435e-01] [5.58510119e-01 1.27899257e-01 7.57521565e-01] [5.85101194e-02 3.72100743e-01 2.42478435e-01] [2.57521565e-01 9.41489881e-01 8.72100743e-01] [7.42478435e-01 4.41489881e-01 6.27899257e-01] [7.57521565e-01 5.58510119e-01 1.27899257e-01] [2.42478435e-01 5.85101194e-02 3.72100743e-01] [6.27899257e-01 2.42478435e-01 5.58510119e-01] [8.72100743e-01 7.57521565e-01 5.85101194e-02] [3.72100743e-01 7.42478435e-01 9.41489881e-01] [1.27899257e-01 2.57521565e-01 4.41489881e-01] [5.58510119e-01 6.27899257e-01 2.42478435e-01] [5.85101194e-02 8.72100743e-01 7.57521565e-01] [9.41489881e-01 3.72100743e-01 7.42478435e-01] [4.41489881e-01 1.27899257e-01 2.57521565e-01] [2.42478435e-01 5.58510119e-01 6.27899257e-01] [7.57521565e-01 5.85101194e-02 8.72100743e-01] [7.42478435e-01 9.41489881e-01 3.72100743e-01] [2.57521565e-01 4.41489881e-01 1.27899257e-01] [1.27899257e-01 7.42478435e-01 5.85101194e-02] [3.72100743e-01 2.57521565e-01 5.58510119e-01] [8.72100743e-01 2.42478435e-01 4.41489881e-01] [6.27899257e-01 7.57521565e-01 9.41489881e-01] [5.85101194e-02 1.27899257e-01 7.42478435e-01] [5.58510119e-01 3.72100743e-01 2.57521565e-01] [4.41489881e-01 8.72100743e-01 2.42478435e-01] [9.41489881e-01 6.27899257e-01 7.57521565e-01] [7.42478435e-01 5.85101194e-02 1.27899257e-01] [2.57521565e-01 5.58510119e-01 3.72100743e-01] [2.42478435e-01 4.41489881e-01 8.72100743e-01] [7.57521565e-01 9.41489881e-01 6.27899257e-01]] cellpar = Cell([[12.3647258254794, 3.743637320955576e-38, 0.0], [5.798122654602334e-37, 12.364725825479397, 0.0], [0.0, 0.0, 12.3647258254794]]) forces = [[-2.38853232e-09 2.79412856e-31 1.27005844e-31] [ 2.38853232e-09 -3.04814025e-31 -1.01604675e-31] [ 2.38853232e-09 -2.03209350e-31 3.42915778e-31] [-2.38853232e-09 2.03209350e-31 4.82622207e-31] [ 4.06418700e-31 -2.38853232e-09 0.00000000e+00] [ 7.62035063e-32 2.38853232e-09 -4.06418700e-31] [ 2.03209350e-31 2.38853232e-09 8.12837401e-31] [ 7.11232726e-31 -2.38853232e-09 0.00000000e+00] [-1.78668449e-69 -3.81017532e-32 -2.38853232e-09] [-4.06418700e-31 3.04814025e-31 2.38853232e-09] [ 9.14442076e-31 2.03209350e-31 2.38853232e-09] [-1.01604675e-31 2.03209350e-31 -2.38853232e-09] [ 2.38853232e-09 -3.04814025e-31 1.01604675e-31] [-2.38853232e-09 -3.04814025e-31 1.01604675e-31] [-2.38853232e-09 -6.09628050e-31 -1.14305259e-31] [ 2.38853232e-09 7.23169996e-48 3.04814025e-31] [-1.01604675e-31 2.38853232e-09 -4.06418700e-31] [-2.03209350e-31 -2.38853232e-09 0.00000000e+00] [-6.09628050e-31 -2.38853232e-09 2.54011688e-32] [ 2.03209350e-31 2.38853232e-09 0.00000000e+00] [-4.06418700e-31 -4.06418700e-31 2.38853232e-09] [ 4.06418700e-31 -2.15909935e-31 -2.38853232e-09] [-1.01604675e-31 4.06418700e-31 -2.38853232e-09] [ 1.01604675e-31 1.40500215e-31 2.38853232e-09] [-4.22961844e-10 -1.28059107e-48 4.06418700e-31] [ 4.22961844e-10 1.28059107e-48 -1.62567480e-30] [ 4.22961844e-10 3.04814025e-31 -4.06418700e-31] [-4.22961844e-10 -1.27005844e-31 3.55616363e-31] [ 6.09628050e-31 -4.22961844e-10 0.00000000e+00] [-1.82888415e-30 4.22961844e-10 -6.09628050e-31] [-1.01604675e-30 4.22961844e-10 -4.06418700e-31] [-1.98337163e-47 -4.22961844e-10 -4.06418700e-31] [ 2.38224598e-68 5.08023375e-31 -4.22961844e-10] [ 1.01604675e-31 -1.82888415e-30 4.22961844e-10] [-3.04814025e-31 -1.11765143e-30 4.22961844e-10] [-5.08023375e-31 -1.53812975e-69 -4.22961844e-10] [ 4.22961844e-10 1.28059107e-48 5.08023375e-31] [-4.22961844e-10 -4.06418700e-31 2.03209350e-30] [-4.22961844e-10 2.03209350e-31 -8.12837401e-31] [ 4.22961844e-10 -2.03209350e-31 -4.06418700e-31] [ 1.98337163e-47 4.22961844e-10 -4.06418700e-31] [-1.01604675e-30 -4.22961844e-10 -1.21925610e-30] [-4.06418700e-31 -4.22961844e-10 0.00000000e+00] [ 1.82888415e-30 4.22961844e-10 -8.12837401e-31] [-4.06418700e-31 -1.23050380e-69 4.22961844e-10] [-4.06418700e-31 -1.01604675e-30 -4.22961844e-10] [ 1.01604675e-31 -4.06418700e-31 -4.22961844e-10] [-2.03209350e-31 1.72727948e-30 4.22961844e-10] [ 3.61575864e-09 3.56018495e-09 2.58355310e-09] [-3.61575864e-09 -3.56018495e-09 2.58355310e-09] [-3.61575864e-09 3.56018495e-09 -2.58355310e-09] [ 3.61575864e-09 -3.56018495e-09 -2.58355310e-09] [ 2.58355310e-09 3.61575864e-09 3.56018495e-09] [ 2.58355310e-09 -3.61575864e-09 -3.56018495e-09] [-2.58355310e-09 -3.61575864e-09 3.56018495e-09] [-2.58355310e-09 3.61575864e-09 -3.56018495e-09] [ 3.56018495e-09 2.58355310e-09 3.61575864e-09] [-3.56018495e-09 2.58355310e-09 -3.61575864e-09] [ 3.56018495e-09 -2.58355310e-09 -3.61575864e-09] [-3.56018495e-09 -2.58355310e-09 3.61575864e-09] [ 3.61575864e-09 3.56018495e-09 2.58355310e-09] [-3.61575864e-09 -3.56018495e-09 2.58355310e-09] [-3.61575864e-09 3.56018495e-09 -2.58355310e-09] [ 3.61575864e-09 -3.56018495e-09 -2.58355310e-09] [ 2.58355310e-09 3.61575864e-09 3.56018495e-09] [ 2.58355310e-09 -3.61575864e-09 -3.56018495e-09] [-2.58355310e-09 -3.61575864e-09 3.56018495e-09] [-2.58355310e-09 3.61575864e-09 -3.56018495e-09] [ 3.56018495e-09 2.58355310e-09 3.61575864e-09] [-3.56018495e-09 2.58355310e-09 -3.61575864e-09] [ 3.56018495e-09 -2.58355310e-09 -3.61575864e-09] [-3.56018495e-09 -2.58355310e-09 3.61575864e-09] [-3.61575864e-09 -3.56018495e-09 -2.58355310e-09] [ 3.61575864e-09 3.56018495e-09 -2.58355310e-09] [ 3.61575864e-09 -3.56018495e-09 2.58355310e-09] [-3.61575864e-09 3.56018495e-09 2.58355310e-09] [-2.58355310e-09 -3.61575864e-09 -3.56018495e-09] [-2.58355310e-09 3.61575864e-09 3.56018495e-09] [ 2.58355310e-09 3.61575864e-09 -3.56018495e-09] [ 2.58355310e-09 -3.61575864e-09 3.56018495e-09] [-3.56018495e-09 -2.58355310e-09 -3.61575864e-09] [ 3.56018495e-09 -2.58355310e-09 3.61575864e-09] [-3.56018495e-09 2.58355310e-09 3.61575864e-09] [ 3.56018495e-09 2.58355310e-09 -3.61575864e-09] [-3.61575864e-09 -3.56018495e-09 -2.58355310e-09] [ 3.61575864e-09 3.56018495e-09 -2.58355310e-09] [ 3.61575864e-09 -3.56018495e-09 2.58355310e-09] [-3.61575864e-09 3.56018495e-09 2.58355310e-09] [-2.58355310e-09 -3.61575864e-09 -3.56018495e-09] [-2.58355310e-09 3.61575864e-09 3.56018495e-09] [ 2.58355310e-09 3.61575864e-09 -3.56018495e-09] [ 2.58355310e-09 -3.61575864e-09 3.56018495e-09] [-3.56018495e-09 -2.58355310e-09 -3.61575864e-09] [ 3.56018495e-09 -2.58355310e-09 3.61575864e-09] [-3.56018495e-09 2.58355310e-09 3.61575864e-09] [ 3.56018495e-09 2.58355310e-09 -3.61575864e-09] [-4.62514205e-09 4.21006830e-10 -2.90756535e-09] [ 4.62514205e-09 -4.21006830e-10 -2.90756535e-09] [ 4.62514205e-09 4.21006830e-10 2.90756535e-09] [-4.62514205e-09 -4.21006830e-10 2.90756535e-09] [-2.90756535e-09 -4.62514205e-09 4.21006830e-10] [-2.90756535e-09 4.62514205e-09 -4.21006830e-10] [ 2.90756535e-09 4.62514205e-09 4.21006830e-10] [ 2.90756535e-09 -4.62514205e-09 -4.21006830e-10] [ 4.21006830e-10 -2.90756535e-09 -4.62514205e-09] [-4.21006830e-10 -2.90756535e-09 4.62514205e-09] [ 4.21006830e-10 2.90756535e-09 4.62514205e-09] [-4.21006830e-10 2.90756535e-09 -4.62514205e-09] [-4.62514205e-09 4.21006830e-10 -2.90756535e-09] [ 4.62514205e-09 -4.21006830e-10 -2.90756535e-09] [ 4.62514205e-09 4.21006830e-10 2.90756535e-09] [-4.62514205e-09 -4.21006830e-10 2.90756535e-09] [-2.90756535e-09 -4.62514205e-09 4.21006830e-10] [-2.90756535e-09 4.62514205e-09 -4.21006830e-10] [ 2.90756535e-09 4.62514205e-09 4.21006830e-10] [ 2.90756535e-09 -4.62514205e-09 -4.21006830e-10] [ 4.21006830e-10 -2.90756535e-09 -4.62514205e-09] [-4.21006830e-10 -2.90756535e-09 4.62514205e-09] [ 4.21006830e-10 2.90756535e-09 4.62514205e-09] [-4.21006830e-10 2.90756535e-09 -4.62514205e-09] [ 4.62514205e-09 -4.21006830e-10 2.90756535e-09] [-4.62514205e-09 4.21006830e-10 2.90756535e-09] [-4.62514205e-09 -4.21006830e-10 -2.90756535e-09] [ 4.62514205e-09 4.21006830e-10 -2.90756535e-09] [ 2.90756535e-09 4.62514205e-09 -4.21006830e-10] [ 2.90756535e-09 -4.62514205e-09 4.21006830e-10] [-2.90756535e-09 -4.62514205e-09 -4.21006830e-10] [-2.90756535e-09 4.62514205e-09 4.21006830e-10] [-4.21006830e-10 2.90756535e-09 4.62514205e-09] [ 4.21006830e-10 2.90756535e-09 -4.62514205e-09] [-4.21006830e-10 -2.90756535e-09 -4.62514205e-09] [ 4.21006830e-10 -2.90756535e-09 4.62514205e-09] [ 4.62514205e-09 -4.21006830e-10 2.90756535e-09] [-4.62514205e-09 4.21006830e-10 2.90756535e-09] [-4.62514205e-09 -4.21006830e-10 -2.90756535e-09] [ 4.62514205e-09 4.21006830e-10 -2.90756535e-09] [ 2.90756535e-09 4.62514205e-09 -4.21006830e-10] [ 2.90756535e-09 -4.62514205e-09 4.21006830e-10] [-2.90756535e-09 -4.62514205e-09 -4.21006830e-10] [-2.90756535e-09 4.62514205e-09 4.21006830e-10] [-4.21006830e-10 2.90756535e-09 4.62514205e-09] [ 4.21006830e-10 2.90756535e-09 -4.62514205e-09] [-4.21006830e-10 -2.90756535e-09 -4.62514205e-09] [ 4.21006830e-10 -2.90756535e-09 4.62514205e-09]] stress = [ 5.40714748e-12 5.40714748e-12 5.40714748e-12 0.00000000e+00 0.00000000e+00 -1.71992772e-33] energy per atom = -7.185405030073765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0