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 17:19:34 -1020.727412 3.372726 BFGS: 1 17:19:34 -1028.562499 1.530316 BFGS: 2 17:19:36 -1030.394032 0.753604 BFGS: 3 17:19:37 -1030.594572 0.763885 BFGS: 4 17:19:38 -1030.960524 0.788169 BFGS: 5 17:19:39 -1031.040395 0.785235 BFGS: 6 17:19:39 -1031.176615 0.770875 BFGS: 7 17:19:40 -1031.285056 0.754201 BFGS: 8 17:19:43 -1031.380226 0.736999 BFGS: 9 17:19:46 -1031.466720 0.719947 BFGS: 10 17:19:48 -1031.546909 0.703386 BFGS: 11 17:19:51 -1031.622976 0.687446 BFGS: 12 17:19:53 -1031.696870 0.672115 BFGS: 13 17:19:55 -1031.770023 0.657319 BFGS: 14 17:19:56 -1031.843316 0.642970 BFGS: 15 17:19:57 -1031.917215 0.628989 BFGS: 16 17:19:59 -1031.991920 0.615313 BFGS: 17 17:20:00 -1032.067477 0.601986 BFGS: 18 17:20:00 -1032.143794 0.588986 BFGS: 19 17:20:00 -1032.220744 0.576198 BFGS: 20 17:20:01 -1032.298251 0.563585 BFGS: 21 17:20:01 -1032.376199 0.551125 BFGS: 22 17:20:02 -1032.454452 0.538806 BFGS: 23 17:20:03 -1032.532870 0.526616 BFGS: 24 17:20:04 -1032.611310 0.514442 BFGS: 25 17:20:06 -1032.689611 0.502220 BFGS: 26 17:20:07 -1032.767643 0.490123 BFGS: 27 17:20:08 -1032.845269 0.478127 BFGS: 28 17:20:08 -1032.922328 0.465865 BFGS: 29 17:20:09 -1032.998970 0.453536 BFGS: 30 17:20:11 -1033.074952 0.441190 BFGS: 31 17:20:12 -1033.150082 0.428667 BFGS: 32 17:20:14 -1033.224265 0.416162 BFGS: 33 17:20:16 -1033.297361 0.403745 BFGS: 34 17:20:17 -1033.369252 0.391417 BFGS: 35 17:20:19 -1033.439835 0.379175 BFGS: 36 17:20:20 -1033.509012 0.367018 BFGS: 37 17:20:21 -1033.576697 0.354942 BFGS: 38 17:20:22 -1033.642809 0.342945 BFGS: 39 17:20:22 -1033.707275 0.331026 BFGS: 40 17:20:23 -1033.770026 0.319182 BFGS: 41 17:20:24 -1033.831004 0.307413 BFGS: 42 17:20:25 -1033.890153 0.295717 BFGS: 43 17:20:26 -1033.947425 0.284092 BFGS: 44 17:20:26 -1034.002775 0.272538 BFGS: 45 17:20:27 -1034.056165 0.261053 BFGS: 46 17:20:29 -1034.107560 0.249637 BFGS: 47 17:20:30 -1034.156930 0.238288 BFGS: 48 17:20:32 -1034.204249 0.227006 BFGS: 49 17:20:33 -1034.249494 0.215790 BFGS: 50 17:20:33 -1034.292646 0.204640 BFGS: 51 17:20:34 -1034.333688 0.193554 BFGS: 52 17:20:35 -1034.372606 0.182533 BFGS: 53 17:20:35 -1034.409383 0.171442 BFGS: 54 17:20:36 -1034.443981 0.160265 BFGS: 55 17:20:36 -1034.476387 0.149168 BFGS: 56 17:20:38 -1034.506592 0.138139 BFGS: 57 17:20:41 -1034.534591 0.127178 BFGS: 58 17:20:43 -1034.560379 0.116284 BFGS: 59 17:20:44 -1034.583953 0.105456 BFGS: 60 17:20:47 -1034.605314 0.094695 BFGS: 61 17:20:50 -1034.624460 0.084000 BFGS: 62 17:20:54 -1034.641394 0.073371 BFGS: 63 17:20:56 -1034.656117 0.062808 BFGS: 64 17:20:59 -1034.668634 0.052313 BFGS: 65 17:21:02 -1034.678947 0.041886 BFGS: 66 17:21:02 -1034.687061 0.031530 BFGS: 67 17:21:03 -1034.692979 0.021248 BFGS: 68 17:21:03 -1034.696705 0.011047 BFGS: 69 17:21:03 -1034.698242 0.003224 BFGS: 70 17:21:03 -1034.698291 0.002249 BFGS: 71 17:21:03 -1034.698298 0.001971 BFGS: 72 17:21:03 -1034.698322 0.000629 BFGS: 73 17:21:03 -1034.698324 0.000357 BFGS: 74 17:21:03 -1034.698324 0.000212 BFGS: 75 17:21:03 -1034.698324 0.000121 BFGS: 76 17:21:04 -1034.698324 0.000020 BFGS: 77 17:21:04 -1034.698324 0.000010 BFGS: 78 17:21:04 -1034.698324 0.000007 BFGS: 79 17:21:04 -1034.698324 0.000006 BFGS: 80 17:21:04 -1034.698324 0.000004 BFGS: 81 17:21:05 -1034.698324 0.000003 BFGS: 82 17:21:05 -1034.698324 0.000001 BFGS: 83 17:21:05 -1034.698324 0.000000 BFGS: 84 17:21:06 -1034.698324 0.000000 BFGS: 85 17:21:06 -1034.698324 0.000000 BFGS: 86 17:21:06 -1034.698324 0.000000 BFGS: 87 17:21:06 -1034.698324 0.000000 Minimization converged after 87 steps. Maximum force component: 4.625162202161426e-09 eV/Angstrom Maximum stress component: 5.406994133777275e-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 2.03858451e-34 2.50000000e-01] [5.09997824e-01 1.58110400e-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 0.00000000e+00] [7.50000000e-01 5.09997824e-01 0.00000000e+00] [2.50000000e-01 9.99782431e-03 5.00000000e-01] [7.50000000e-01 4.90002176e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 9.90002176e-01] [0.00000000e+00 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 6.33298731e-35 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 9.20833284e-34] [2.50000000e-01 4.90002176e-01 1.83925297e-33] [7.50000000e-01 9.90002176e-01 5.00000000e-01] [2.50000000e-01 5.09997824e-01 5.00000000e-01] [6.60442597e-34 7.50000000e-01 9.99782431e-03] [7.34772597e-17 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 5.98732348e-34 2.50000000e-01] [7.75934686e-01 1.08835033e-33 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 0.00000000e+00] [7.50000000e-01 7.75934686e-01 0.00000000e+00] [2.50000000e-01 2.75934686e-01 5.00000000e-01] [7.50000000e-01 2.24065314e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 7.24065314e-01] [7.34772597e-17 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 0.00000000e+00 7.50000000e-01] [2.24065314e-01 0.00000000e+00 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 8.21583535e-34] [2.50000000e-01 2.24065314e-01 3.30774788e-34] [7.50000000e-01 7.24065314e-01 5.00000000e-01] [2.50000000e-01 7.75934686e-01 5.00000000e-01] [9.80295526e-34 7.50000000e-01 2.75934686e-01] [1.60323017e-33 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, -1.2685333027815381e-37, 0.0], [9.50674351705484e-38, 12.364725825479397, 0.0], [0.0, 0.0, 12.3647258254794]]) forces = [[-2.38853838e-09 2.03209350e-31 -4.06418700e-31] [ 2.38853838e-09 8.12837401e-31 2.03209350e-31] [ 2.38853838e-09 -2.45047123e-47 -5.08023375e-32] [-2.38853838e-09 2.45047123e-47 2.03209350e-31] [-1.83645170e-47 -2.38853838e-09 8.12837401e-31] [ 4.06418700e-31 2.38853838e-09 0.00000000e+00] [ 1.83645170e-47 2.38853838e-09 8.12837401e-31] [ 2.03209350e-31 -2.38853838e-09 0.00000000e+00] [ 1.01604675e-30 3.81017532e-31 -2.38853838e-09] [ 3.12479096e-69 4.06418700e-31 2.38853838e-09] [ 0.00000000e+00 0.00000000e+00 2.38853838e-09] [-7.81197739e-70 -1.01604675e-31 -2.38853838e-09] [ 2.38853838e-09 6.09628050e-31 0.00000000e+00] [-2.38853838e-09 2.45047123e-47 6.09628050e-31] [-2.38853838e-09 2.45047123e-47 -3.04814025e-31] [ 2.38853838e-09 -4.06418700e-31 2.03209350e-31] [ 1.83645170e-47 2.38853838e-09 4.06418700e-31] [ 4.06418700e-31 -2.38853838e-09 0.00000000e+00] [-1.83645170e-47 -2.38853838e-09 -8.12837401e-31] [ 7.11232726e-31 2.38853838e-09 -4.06418700e-31] [-2.03209350e-31 3.17514610e-32 2.38853838e-09] [ 0.00000000e+00 0.00000000e+00 -2.38853838e-09] [-3.12479096e-69 -4.06418700e-31 -2.38853838e-09] [-4.06418700e-31 5.08023375e-31 2.38853838e-09] [-4.22969950e-10 4.33937214e-48 5.08023375e-31] [ 4.22969950e-10 -4.33937214e-48 -1.42246545e-30] [ 4.22969950e-10 -4.06418700e-31 1.42246545e-30] [-4.22969950e-10 1.01604675e-31 -2.03209350e-31] [ 4.06418700e-31 -4.22969950e-10 0.00000000e+00] [-8.12837401e-31 4.22969950e-10 0.00000000e+00] [ 3.25204690e-48 4.22969950e-10 -4.06418700e-31] [ 5.08023375e-32 -4.22969950e-10 0.00000000e+00] [ 1.01604675e-31 -1.01604675e-31 -4.22969950e-10] [ 8.12837401e-31 -8.12837401e-31 4.22969950e-10] [-5.08023375e-31 -1.01604675e-31 4.22969950e-10] [ 0.00000000e+00 0.00000000e+00 -4.22969950e-10] [ 4.22969950e-10 2.03209350e-31 3.04814025e-31] [-4.22969950e-10 4.33937214e-48 4.06418700e-31] [-4.22969950e-10 -8.12837401e-31 -2.03209350e-31] [ 4.22969950e-10 -6.09628050e-31 -2.03209350e-31] [ 4.06418700e-31 4.22969950e-10 0.00000000e+00] [-4.06418700e-31 -4.22969950e-10 1.62567480e-30] [-8.12837401e-31 -4.22969950e-10 -2.34960811e-30] [-4.06418700e-31 4.22969950e-10 -2.43851220e-30] [-1.62567480e-30 1.21925610e-30 4.22969950e-10] [-3.12479096e-69 -4.06418700e-31 -4.22969950e-10] [-1.42246545e-30 -2.03209350e-31 -4.22969950e-10] [-2.43851220e-30 -4.06418700e-31 4.22969950e-10] [ 3.61577207e-09 3.56021328e-09 2.58350830e-09] [-3.61577207e-09 -3.56021328e-09 2.58350830e-09] [-3.61577207e-09 3.56021328e-09 -2.58350830e-09] [ 3.61577207e-09 -3.56021328e-09 -2.58350830e-09] [ 2.58350830e-09 3.61577207e-09 3.56021328e-09] [ 2.58350830e-09 -3.61577207e-09 -3.56021328e-09] [-2.58350830e-09 -3.61577207e-09 3.56021328e-09] [-2.58350830e-09 3.61577207e-09 -3.56021328e-09] [ 3.56021328e-09 2.58350830e-09 3.61577207e-09] [-3.56021328e-09 2.58350830e-09 -3.61577207e-09] [ 3.56021328e-09 -2.58350830e-09 -3.61577207e-09] [-3.56021328e-09 -2.58350830e-09 3.61577207e-09] [ 3.61577207e-09 3.56021328e-09 2.58350830e-09] [-3.61577207e-09 -3.56021328e-09 2.58350830e-09] [-3.61577207e-09 3.56021328e-09 -2.58350830e-09] [ 3.61577207e-09 -3.56021328e-09 -2.58350830e-09] [ 2.58350830e-09 3.61577207e-09 3.56021328e-09] [ 2.58350830e-09 -3.61577207e-09 -3.56021328e-09] [-2.58350830e-09 -3.61577207e-09 3.56021328e-09] [-2.58350830e-09 3.61577207e-09 -3.56021328e-09] [ 3.56021328e-09 2.58350830e-09 3.61577207e-09] [-3.56021328e-09 2.58350830e-09 -3.61577207e-09] [ 3.56021328e-09 -2.58350830e-09 -3.61577207e-09] [-3.56021328e-09 -2.58350830e-09 3.61577207e-09] [-3.61577207e-09 -3.56021328e-09 -2.58350830e-09] [ 3.61577207e-09 3.56021328e-09 -2.58350830e-09] [ 3.61577207e-09 -3.56021328e-09 2.58350830e-09] [-3.61577207e-09 3.56021328e-09 2.58350830e-09] [-2.58350830e-09 -3.61577207e-09 -3.56021328e-09] [-2.58350830e-09 3.61577207e-09 3.56021328e-09] [ 2.58350830e-09 3.61577207e-09 -3.56021328e-09] [ 2.58350830e-09 -3.61577207e-09 3.56021328e-09] [-3.56021328e-09 -2.58350830e-09 -3.61577207e-09] [ 3.56021328e-09 -2.58350830e-09 3.61577207e-09] [-3.56021328e-09 2.58350830e-09 3.61577207e-09] [ 3.56021328e-09 2.58350830e-09 -3.61577207e-09] [-3.61577207e-09 -3.56021328e-09 -2.58350830e-09] [ 3.61577207e-09 3.56021328e-09 -2.58350830e-09] [ 3.61577207e-09 -3.56021328e-09 2.58350830e-09] [-3.61577207e-09 3.56021328e-09 2.58350830e-09] [-2.58350830e-09 -3.61577207e-09 -3.56021328e-09] [-2.58350830e-09 3.61577207e-09 3.56021328e-09] [ 2.58350830e-09 3.61577207e-09 -3.56021328e-09] [ 2.58350830e-09 -3.61577207e-09 3.56021328e-09] [-3.56021328e-09 -2.58350830e-09 -3.61577207e-09] [ 3.56021328e-09 -2.58350830e-09 3.61577207e-09] [-3.56021328e-09 2.58350830e-09 3.61577207e-09] [ 3.56021328e-09 2.58350830e-09 -3.61577207e-09] [-4.62516220e-09 4.20951633e-10 -2.90754175e-09] [ 4.62516220e-09 -4.20951633e-10 -2.90754175e-09] [ 4.62516220e-09 4.20951633e-10 2.90754175e-09] [-4.62516220e-09 -4.20951633e-10 2.90754175e-09] [-2.90754175e-09 -4.62516220e-09 4.20951633e-10] [-2.90754175e-09 4.62516220e-09 -4.20951633e-10] [ 2.90754175e-09 4.62516220e-09 4.20951633e-10] [ 2.90754175e-09 -4.62516220e-09 -4.20951633e-10] [ 4.20951633e-10 -2.90754175e-09 -4.62516220e-09] [-4.20951633e-10 -2.90754175e-09 4.62516220e-09] [ 4.20951633e-10 2.90754175e-09 4.62516220e-09] [-4.20951633e-10 2.90754175e-09 -4.62516220e-09] [-4.62516220e-09 4.20951633e-10 -2.90754175e-09] [ 4.62516220e-09 -4.20951633e-10 -2.90754175e-09] [ 4.62516220e-09 4.20951633e-10 2.90754175e-09] [-4.62516220e-09 -4.20951633e-10 2.90754175e-09] [-2.90754175e-09 -4.62516220e-09 4.20951633e-10] [-2.90754175e-09 4.62516220e-09 -4.20951633e-10] [ 2.90754175e-09 4.62516220e-09 4.20951633e-10] [ 2.90754175e-09 -4.62516220e-09 -4.20951633e-10] [ 4.20951633e-10 -2.90754175e-09 -4.62516220e-09] [-4.20951633e-10 -2.90754175e-09 4.62516220e-09] [ 4.20951633e-10 2.90754175e-09 4.62516220e-09] [-4.20951633e-10 2.90754175e-09 -4.62516220e-09] [ 4.62516220e-09 -4.20951633e-10 2.90754175e-09] [-4.62516220e-09 4.20951633e-10 2.90754175e-09] [-4.62516220e-09 -4.20951633e-10 -2.90754175e-09] [ 4.62516220e-09 4.20951633e-10 -2.90754175e-09] [ 2.90754175e-09 4.62516220e-09 -4.20951633e-10] [ 2.90754175e-09 -4.62516220e-09 4.20951633e-10] [-2.90754175e-09 -4.62516220e-09 -4.20951633e-10] [-2.90754175e-09 4.62516220e-09 4.20951633e-10] [-4.20951633e-10 2.90754175e-09 4.62516220e-09] [ 4.20951633e-10 2.90754175e-09 -4.62516220e-09] [-4.20951633e-10 -2.90754175e-09 -4.62516220e-09] [ 4.20951633e-10 -2.90754175e-09 4.62516220e-09] [ 4.62516220e-09 -4.20951633e-10 2.90754175e-09] [-4.62516220e-09 4.20951633e-10 2.90754175e-09] [-4.62516220e-09 -4.20951633e-10 -2.90754175e-09] [ 4.62516220e-09 4.20951633e-10 -2.90754175e-09] [ 2.90754175e-09 4.62516220e-09 -4.20951633e-10] [ 2.90754175e-09 -4.62516220e-09 4.20951633e-10] [-2.90754175e-09 -4.62516220e-09 -4.20951633e-10] [-2.90754175e-09 4.62516220e-09 4.20951633e-10] [-4.20951633e-10 2.90754175e-09 4.62516220e-09] [ 4.20951633e-10 2.90754175e-09 -4.62516220e-09] [-4.20951633e-10 -2.90754175e-09 -4.62516220e-09] [ 4.20951633e-10 -2.90754175e-09 4.62516220e-09]] stress = [5.40699413e-12 5.40699413e-12 5.40699413e-12 0.00000000e+00 0.00000000e+00 8.59963862e-34] energy per atom = -7.185405030073748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0