element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 16:26:07 -541.350334 2.543283 BFGS: 1 16:26:07 -543.419817 1.130340 BFGS: 2 16:26:07 -543.917747 0.328306 BFGS: 3 16:26:07 -543.942960 0.321458 BFGS: 4 16:26:07 -543.973864 0.295601 BFGS: 5 16:26:08 -543.996244 0.267554 BFGS: 6 16:26:08 -544.027646 0.220181 BFGS: 7 16:26:08 -544.046009 0.192794 BFGS: 8 16:26:08 -544.059483 0.180621 BFGS: 9 16:26:08 -544.071331 0.178115 BFGS: 10 16:26:08 -544.088579 0.177978 BFGS: 11 16:26:08 -544.111660 0.182515 BFGS: 12 16:26:08 -544.133057 0.172731 BFGS: 13 16:26:08 -544.152470 0.151126 BFGS: 14 16:26:08 -544.168861 0.128760 BFGS: 15 16:26:08 -544.183239 0.120988 BFGS: 16 16:26:08 -544.200848 0.129499 BFGS: 17 16:26:08 -544.218214 0.107543 BFGS: 18 16:26:08 -544.229159 0.056479 BFGS: 19 16:26:08 -544.231462 0.030459 BFGS: 20 16:26:08 -544.232352 0.024180 BFGS: 21 16:26:08 -544.233367 0.034898 BFGS: 22 16:26:08 -544.236074 0.055799 BFGS: 23 16:26:08 -544.242243 0.088403 BFGS: 24 16:26:08 -544.257363 0.141031 BFGS: 25 16:26:08 -544.272748 0.170424 BFGS: 26 16:26:08 -544.289109 0.185605 BFGS: 27 16:26:09 -544.306088 0.192493 BFGS: 28 16:26:09 -544.323282 0.193804 BFGS: 29 16:26:09 -544.341104 0.188218 BFGS: 30 16:26:09 -544.369124 0.181919 BFGS: 31 16:26:09 -544.415649 0.168870 BFGS: 32 16:26:09 -544.468217 0.146297 BFGS: 33 16:26:09 -544.514170 0.128616 BFGS: 34 16:26:09 -544.556926 0.117677 BFGS: 35 16:26:09 -544.601085 0.109438 BFGS: 36 16:26:09 -544.646593 0.104800 BFGS: 37 16:26:09 -544.693514 0.109559 BFGS: 38 16:26:09 -544.740854 0.112961 BFGS: 39 16:26:09 -544.787578 0.114014 BFGS: 40 16:26:09 -544.828440 0.107051 BFGS: 41 16:26:09 -544.858515 0.094176 BFGS: 42 16:26:09 -544.885274 0.081732 BFGS: 43 16:26:09 -544.907732 0.068473 BFGS: 44 16:26:09 -544.926109 0.058140 BFGS: 45 16:26:10 -544.940252 0.046557 BFGS: 46 16:26:10 -544.950117 0.033054 BFGS: 47 16:26:10 -544.955619 0.017524 BFGS: 48 16:26:10 -544.956826 0.004080 BFGS: 49 16:26:10 -544.956836 0.002383 BFGS: 50 16:26:10 -544.956841 0.000299 BFGS: 51 16:26:10 -544.956841 0.000189 BFGS: 52 16:26:11 -544.956842 0.000024 BFGS: 53 16:26:11 -544.956842 0.000012 BFGS: 54 16:26:11 -544.956842 0.000003 BFGS: 55 16:26:11 -544.956842 0.000000 BFGS: 56 16:26:11 -544.956842 0.000000 BFGS: 57 16:26:11 -544.956842 0.000000 BFGS: 58 16:26:11 -544.956842 0.000000 BFGS: 59 16:26:11 -544.956842 0.000000 Minimization converged after 59 steps. Maximum force component: 8.897623068628999e-09 eV/Angstrom Maximum stress component: 2.166272748411489e-11 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', '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 = [[0.53052917 0.76731844 0.13915807] [0.96947083 0.23268156 0.63915807] [0.46947083 0.26731844 0.36084193] [0.03052917 0.73268156 0.86084193] [0.13915807 0.53052917 0.76731844] [0.63915807 0.96947083 0.23268156] [0.36084193 0.46947083 0.26731844] [0.86084193 0.03052917 0.73268156] [0.76731844 0.13915807 0.53052917] [0.23268156 0.63915807 0.96947083] [0.26731844 0.36084193 0.46947083] [0.73268156 0.86084193 0.03052917] [0.46947083 0.23268156 0.86084193] [0.03052917 0.76731844 0.36084193] [0.53052917 0.73268156 0.63915807] [0.96947083 0.26731844 0.13915807] [0.86084193 0.46947083 0.23268156] [0.36084193 0.03052917 0.76731844] [0.63915807 0.53052917 0.73268156] [0.13915807 0.96947083 0.26731844] [0.23268156 0.86084193 0.46947083] [0.76731844 0.36084193 0.03052917] [0.73268156 0.63915807 0.53052917] [0.26731844 0.13915807 0.96947083] [0.71840921 0.60993263 0.06466266] [0.78159079 0.39006737 0.56466266] [0.28159079 0.10993263 0.43533734] [0.21840921 0.89006737 0.93533734] [0.06466266 0.71840921 0.60993263] [0.56466266 0.78159079 0.39006737] [0.43533734 0.28159079 0.10993263] [0.93533734 0.21840921 0.89006737] [0.60993263 0.06466266 0.71840921] [0.39006737 0.56466266 0.78159079] [0.10993263 0.43533734 0.28159079] [0.89006737 0.93533734 0.21840921] [0.28159079 0.39006737 0.93533734] [0.21840921 0.60993263 0.43533734] [0.71840921 0.89006737 0.56466266] [0.78159079 0.10993263 0.06466266] [0.93533734 0.28159079 0.39006737] [0.43533734 0.21840921 0.60993263] [0.56466266 0.71840921 0.89006737] [0.06466266 0.78159079 0.10993263] [0.39006737 0.93533734 0.28159079] [0.60993263 0.43533734 0.21840921] [0.89006737 0.56466266 0.71840921] [0.10993263 0.06466266 0.78159079] [0.63611533 0.73719134 0.02669007] [0.86388467 0.26280866 0.52669007] [0.36388467 0.23719134 0.47330993] [0.13611533 0.76280866 0.97330993] [0.02669007 0.63611533 0.73719134] [0.52669007 0.86388467 0.26280866] [0.47330993 0.36388467 0.23719134] [0.97330993 0.13611533 0.76280866] [0.73719134 0.02669007 0.63611533] [0.26280866 0.52669007 0.86388467] [0.23719134 0.47330993 0.36388467] [0.76280866 0.97330993 0.13611533] [0.36388467 0.26280866 0.97330993] [0.13611533 0.73719134 0.47330993] [0.63611533 0.76280866 0.52669007] [0.86388467 0.23719134 0.02669007] [0.97330993 0.36388467 0.26280866] [0.47330993 0.13611533 0.73719134] [0.52669007 0.63611533 0.76280866] [0.02669007 0.86388467 0.23719134] [0.26280866 0.97330993 0.36388467] [0.73719134 0.47330993 0.13611533] [0.76280866 0.52669007 0.63611533] [0.23719134 0.02669007 0.86388467]] cellpar = Cell([[10.267928610044434, 9.75498789900706e-37, 0.0], [3.461977233912992e-36, 10.267928610044434, 0.0], [0.0, 0.0, 10.267928610044434]]) forces = [[ 1.56305232e-09 2.79272788e-09 1.79041437e-09] [-1.56305232e-09 -2.79272788e-09 1.79041437e-09] [-1.56305232e-09 2.79272788e-09 -1.79041437e-09] [ 1.56305232e-09 -2.79272788e-09 -1.79041437e-09] [ 1.79041437e-09 1.56305232e-09 2.79272788e-09] [ 1.79041437e-09 -1.56305232e-09 -2.79272788e-09] [-1.79041437e-09 -1.56305232e-09 2.79272788e-09] [-1.79041437e-09 1.56305232e-09 -2.79272788e-09] [ 2.79272788e-09 1.79041437e-09 1.56305232e-09] [-2.79272788e-09 1.79041437e-09 -1.56305232e-09] [ 2.79272788e-09 -1.79041437e-09 -1.56305232e-09] [-2.79272788e-09 -1.79041437e-09 1.56305232e-09] [-1.56305232e-09 -2.79272788e-09 -1.79041437e-09] [ 1.56305232e-09 2.79272788e-09 -1.79041437e-09] [ 1.56305232e-09 -2.79272788e-09 1.79041437e-09] [-1.56305232e-09 2.79272788e-09 1.79041437e-09] [-1.79041437e-09 -1.56305232e-09 -2.79272788e-09] [-1.79041437e-09 1.56305232e-09 2.79272788e-09] [ 1.79041437e-09 1.56305232e-09 -2.79272788e-09] [ 1.79041437e-09 -1.56305232e-09 2.79272788e-09] [-2.79272788e-09 -1.79041437e-09 -1.56305232e-09] [ 2.79272788e-09 -1.79041437e-09 1.56305232e-09] [-2.79272788e-09 1.79041437e-09 1.56305232e-09] [ 2.79272788e-09 1.79041437e-09 -1.56305232e-09] [ 2.25255816e-09 5.20128213e-09 7.78490628e-11] [-2.25255816e-09 -5.20128213e-09 7.78490628e-11] [-2.25255816e-09 5.20128213e-09 -7.78490628e-11] [ 2.25255816e-09 -5.20128213e-09 -7.78490628e-11] [ 7.78490628e-11 2.25255816e-09 5.20128213e-09] [ 7.78490628e-11 -2.25255816e-09 -5.20128213e-09] [-7.78490628e-11 -2.25255816e-09 5.20128213e-09] [-7.78490628e-11 2.25255816e-09 -5.20128213e-09] [ 5.20128213e-09 7.78490628e-11 2.25255816e-09] [-5.20128213e-09 7.78490628e-11 -2.25255816e-09] [ 5.20128213e-09 -7.78490628e-11 -2.25255816e-09] [-5.20128213e-09 -7.78490628e-11 2.25255816e-09] [-2.25255816e-09 -5.20128213e-09 -7.78490628e-11] [ 2.25255816e-09 5.20128213e-09 -7.78490628e-11] [ 2.25255816e-09 -5.20128213e-09 7.78490628e-11] [-2.25255816e-09 5.20128213e-09 7.78490628e-11] [-7.78490628e-11 -2.25255816e-09 -5.20128213e-09] [-7.78490628e-11 2.25255816e-09 5.20128213e-09] [ 7.78490628e-11 2.25255816e-09 -5.20128213e-09] [ 7.78490628e-11 -2.25255816e-09 5.20128213e-09] [-5.20128213e-09 -7.78490628e-11 -2.25255816e-09] [ 5.20128213e-09 -7.78490628e-11 2.25255816e-09] [-5.20128213e-09 7.78490628e-11 2.25255816e-09] [ 5.20128213e-09 7.78490628e-11 -2.25255816e-09] [ 3.76800951e-10 -8.89762307e-09 -2.28233939e-09] [-3.76800951e-10 8.89762307e-09 -2.28233939e-09] [-3.76800951e-10 -8.89762307e-09 2.28233939e-09] [ 3.76800951e-10 8.89762307e-09 2.28233939e-09] [-2.28233939e-09 3.76800951e-10 -8.89762307e-09] [-2.28233939e-09 -3.76800951e-10 8.89762307e-09] [ 2.28233939e-09 -3.76800951e-10 -8.89762307e-09] [ 2.28233939e-09 3.76800951e-10 8.89762307e-09] [-8.89762307e-09 -2.28233939e-09 3.76800951e-10] [ 8.89762307e-09 -2.28233939e-09 -3.76800951e-10] [-8.89762307e-09 2.28233939e-09 -3.76800951e-10] [ 8.89762307e-09 2.28233939e-09 3.76800951e-10] [-3.76800951e-10 8.89762307e-09 2.28233939e-09] [ 3.76800951e-10 -8.89762307e-09 2.28233939e-09] [ 3.76800951e-10 8.89762307e-09 -2.28233939e-09] [-3.76800951e-10 -8.89762307e-09 -2.28233939e-09] [ 2.28233939e-09 -3.76800951e-10 8.89762307e-09] [ 2.28233939e-09 3.76800951e-10 -8.89762307e-09] [-2.28233939e-09 3.76800951e-10 8.89762307e-09] [-2.28233939e-09 -3.76800951e-10 -8.89762307e-09] [ 8.89762307e-09 2.28233939e-09 -3.76800951e-10] [-8.89762307e-09 2.28233939e-09 3.76800951e-10] [ 8.89762307e-09 -2.28233939e-09 3.76800951e-10] [-8.89762307e-09 -2.28233939e-09 -3.76800951e-10]] stress = [ 2.16627275e-11 2.16627275e-11 2.16627275e-11 0.00000000e+00 0.00000000e+00 -1.24704895e-33] energy per atom = -7.568845021164075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0