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 20:45:10 -1020.727412 3.3727 BFGS: 1 20:45:10 -1028.562499 1.5303 BFGS: 2 20:45:10 -1030.394032 0.7536 BFGS: 3 20:45:10 -1030.594572 0.7639 BFGS: 4 20:45:10 -1030.960524 0.7882 BFGS: 5 20:45:10 -1031.040395 0.7852 BFGS: 6 20:45:10 -1031.176615 0.7709 BFGS: 7 20:45:10 -1031.285056 0.7542 BFGS: 8 20:45:10 -1031.380226 0.7370 BFGS: 9 20:45:10 -1031.466720 0.7199 BFGS: 10 20:45:10 -1031.546909 0.7034 BFGS: 11 20:45:10 -1031.622976 0.6874 BFGS: 12 20:45:10 -1031.696870 0.6721 BFGS: 13 20:45:10 -1031.770023 0.6573 BFGS: 14 20:45:10 -1031.843316 0.6430 BFGS: 15 20:45:10 -1031.917215 0.6290 BFGS: 16 20:45:11 -1031.991920 0.6153 BFGS: 17 20:45:11 -1032.067477 0.6020 BFGS: 18 20:45:11 -1032.143794 0.5890 BFGS: 19 20:45:11 -1032.220744 0.5762 BFGS: 20 20:45:11 -1032.298251 0.5636 BFGS: 21 20:45:11 -1032.376199 0.5511 BFGS: 22 20:45:11 -1032.454452 0.5388 BFGS: 23 20:45:11 -1032.532870 0.5266 BFGS: 24 20:45:11 -1032.611310 0.5144 BFGS: 25 20:45:11 -1032.689611 0.5022 BFGS: 26 20:45:11 -1032.767643 0.4901 BFGS: 27 20:45:11 -1032.845269 0.4781 BFGS: 28 20:45:11 -1032.922328 0.4659 BFGS: 29 20:45:11 -1032.998970 0.4535 BFGS: 30 20:45:11 -1033.074952 0.4412 BFGS: 31 20:45:11 -1033.150082 0.4287 BFGS: 32 20:45:11 -1033.224265 0.4162 BFGS: 33 20:45:11 -1033.297361 0.4037 BFGS: 34 20:45:11 -1033.369252 0.3914 BFGS: 35 20:45:11 -1033.439835 0.3792 BFGS: 36 20:45:12 -1033.509012 0.3670 BFGS: 37 20:45:12 -1033.576697 0.3549 BFGS: 38 20:45:12 -1033.642809 0.3429 BFGS: 39 20:45:12 -1033.707275 0.3310 BFGS: 40 20:45:12 -1033.770026 0.3192 BFGS: 41 20:45:12 -1033.831004 0.3074 BFGS: 42 20:45:12 -1033.890153 0.2957 BFGS: 43 20:45:12 -1033.947425 0.2841 BFGS: 44 20:45:12 -1034.002775 0.2725 BFGS: 45 20:45:12 -1034.056165 0.2611 BFGS: 46 20:45:12 -1034.107560 0.2496 BFGS: 47 20:45:12 -1034.156930 0.2383 BFGS: 48 20:45:12 -1034.204249 0.2270 BFGS: 49 20:45:12 -1034.249494 0.2158 BFGS: 50 20:45:12 -1034.292646 0.2046 BFGS: 51 20:45:12 -1034.333688 0.1936 BFGS: 52 20:45:12 -1034.372606 0.1825 BFGS: 53 20:45:12 -1034.409383 0.1714 BFGS: 54 20:45:12 -1034.443981 0.1603 BFGS: 55 20:45:13 -1034.476387 0.1492 BFGS: 56 20:45:13 -1034.506592 0.1381 BFGS: 57 20:45:13 -1034.534591 0.1272 BFGS: 58 20:45:13 -1034.560379 0.1163 BFGS: 59 20:45:13 -1034.583953 0.1055 BFGS: 60 20:45:13 -1034.605314 0.0947 BFGS: 61 20:45:13 -1034.624460 0.0840 BFGS: 62 20:45:13 -1034.641394 0.0734 BFGS: 63 20:45:13 -1034.656117 0.0628 BFGS: 64 20:45:13 -1034.668634 0.0523 BFGS: 65 20:45:13 -1034.678947 0.0419 BFGS: 66 20:45:13 -1034.687061 0.0315 BFGS: 67 20:45:13 -1034.692979 0.0212 BFGS: 68 20:45:13 -1034.696705 0.0110 BFGS: 69 20:45:13 -1034.698242 0.0032 BFGS: 70 20:45:13 -1034.698291 0.0022 BFGS: 71 20:45:13 -1034.698298 0.0020 BFGS: 72 20:45:13 -1034.698322 0.0006 BFGS: 73 20:45:14 -1034.698324 0.0004 BFGS: 74 20:45:14 -1034.698324 0.0002 BFGS: 75 20:45:14 -1034.698324 0.0001 BFGS: 76 20:45:14 -1034.698324 0.0000 BFGS: 77 20:45:14 -1034.698324 0.0000 BFGS: 78 20:45:14 -1034.698324 0.0000 BFGS: 79 20:45:14 -1034.698324 0.0000 BFGS: 80 20:45:14 -1034.698324 0.0000 BFGS: 81 20:45:14 -1034.698324 0.0000 BFGS: 82 20:45:14 -1034.698324 0.0000 BFGS: 83 20:45:14 -1034.698324 0.0000 BFGS: 84 20:45:14 -1034.698324 0.0000 BFGS: 85 20:45:14 -1034.698324 0.0000 BFGS: 86 20:45:14 -1034.698324 0.0000 BFGS: 87 20:45:14 -1034.698324 0.0000 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