element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/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: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] 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 = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 15:16:46 -363.035119 1.963702 BFGS: 1 15:16:46 -364.039146 1.003086 BFGS: 2 15:16:46 -364.353922 0.412320 BFGS: 3 15:16:46 -364.405797 0.226255 BFGS: 4 15:16:46 -364.412569 0.206038 BFGS: 5 15:16:46 -364.415771 0.193803 BFGS: 6 15:16:46 -364.417881 0.183632 BFGS: 7 15:16:46 -364.419591 0.173716 BFGS: 8 15:16:46 -364.421716 0.159295 BFGS: 9 15:16:46 -364.424714 0.136036 BFGS: 10 15:16:46 -364.428471 0.104239 BFGS: 11 15:16:46 -364.432376 0.070957 BFGS: 12 15:16:46 -364.435823 0.078345 BFGS: 13 15:16:46 -364.438555 0.077583 BFGS: 14 15:16:46 -364.440587 0.061971 BFGS: 15 15:16:46 -364.442075 0.042653 BFGS: 16 15:16:46 -364.443051 0.046191 BFGS: 17 15:16:46 -364.443534 0.046600 BFGS: 18 15:16:46 -364.443733 0.045359 BFGS: 19 15:16:46 -364.443881 0.043742 BFGS: 20 15:16:46 -364.444162 0.040729 BFGS: 21 15:16:46 -364.444787 0.047036 BFGS: 22 15:16:46 -364.446077 0.069189 BFGS: 23 15:16:46 -364.448050 0.077143 BFGS: 24 15:16:46 -364.449769 0.054076 BFGS: 25 15:16:46 -364.450415 0.020752 BFGS: 26 15:16:46 -364.450510 0.006960 BFGS: 27 15:16:46 -364.450536 0.006286 BFGS: 28 15:16:46 -364.450579 0.008242 BFGS: 29 15:16:46 -364.450642 0.008518 BFGS: 30 15:16:46 -364.450698 0.005429 BFGS: 31 15:16:46 -364.450718 0.001626 BFGS: 32 15:16:46 -364.450721 0.000233 BFGS: 33 15:16:46 -364.450721 0.000014 BFGS: 34 15:16:46 -364.450721 0.000001 BFGS: 35 15:16:46 -364.450721 0.000000 BFGS: 36 15:16:46 -364.450721 0.000000 BFGS: 37 15:16:46 -364.450721 0.000000 BFGS: 38 15:16:46 -364.450721 0.000000 Minimization converged after 38 steps. Maximum force component: 2.6982753420935067e-09 eV/Angstrom Maximum stress component: 2.5474672164275096e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.35870500e-01 2.86577594e-34 2.50000000e-01] [7.64129500e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 7.35870500e-01 7.50000000e-01] [5.00000000e-01 2.64129500e-01 7.50000000e-01] [2.64129500e-01 5.00000000e-01 2.50000000e-01] [7.35870500e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.64129500e-01 7.50000000e-01] [4.88063754e-17 2.35870500e-01 7.50000000e-01] [8.62274846e-01 3.62274846e-01 0.00000000e+00] [1.37725154e-01 6.37725154e-01 0.00000000e+00] [1.37725154e-01 3.62274846e-01 5.00000000e-01] [8.62274846e-01 6.37725154e-01 5.00000000e-01] [6.37725154e-01 1.37725154e-01 5.00000000e-01] [3.62274846e-01 8.62274846e-01 5.00000000e-01] [3.62274846e-01 1.37725154e-01 1.53880117e-33] [6.37725154e-01 8.62274846e-01 0.00000000e+00] [1.71877722e-01 9.19476846e-01 9.46917002e-01] [8.28122278e-01 8.05231539e-02 9.46917002e-01] [5.80523154e-01 6.71877722e-01 4.46917002e-01] [4.19476846e-01 3.28122278e-01 4.46917002e-01] [8.28122278e-01 9.19476846e-01 5.53082998e-01] [1.71877722e-01 8.05231539e-02 5.53082998e-01] [4.19476846e-01 6.71877722e-01 5.30829982e-02] [5.80523154e-01 3.28122278e-01 5.30829982e-02] [3.28122278e-01 5.80523154e-01 5.53082998e-01] [6.71877722e-01 4.19476846e-01 5.53082998e-01] [9.19476846e-01 8.28122278e-01 5.30829982e-02] [8.05231539e-02 1.71877722e-01 5.30829982e-02] [6.71877722e-01 5.80523154e-01 9.46917002e-01] [3.28122278e-01 4.19476846e-01 9.46917002e-01] [8.05231539e-02 8.28122278e-01 4.46917002e-01] [9.19476846e-01 1.71877722e-01 4.46917002e-01] [2.16147963e-01 5.75562417e-02 6.26110752e-02] [7.83852037e-01 9.42443758e-01 6.26110752e-02] [4.42443758e-01 7.16147963e-01 5.62611075e-01] [5.57556242e-01 2.83852037e-01 5.62611075e-01] [7.83852037e-01 5.75562417e-02 4.37388925e-01] [2.16147963e-01 9.42443758e-01 4.37388925e-01] [5.57556242e-01 7.16147963e-01 9.37388925e-01] [4.42443758e-01 2.83852037e-01 9.37388925e-01] [2.83852037e-01 4.42443758e-01 4.37388925e-01] [7.16147963e-01 5.57556242e-01 4.37388925e-01] [5.75562417e-02 7.83852037e-01 9.37388925e-01] [9.42443758e-01 2.16147963e-01 9.37388925e-01] [7.16147963e-01 4.42443758e-01 6.26110752e-02] [2.83852037e-01 5.57556242e-01 6.26110752e-02] [9.42443758e-01 7.83852037e-01 5.62611075e-01] [5.75562417e-02 2.16147963e-01 5.62611075e-01]] cellpar = Cell([[9.114608203064945, 2.6575488815146855e-36, -2.0242410550457052e-39], [4.86279376331023e-37, 9.114608203064945, 6.326897289497941e-20], [3.3030999173153327e-37, 5.728041988346382e-20, 8.043345289446053]]) forces = [[ 4.60767816e-10 -4.49384880e-31 1.58627016e-30] [-4.60767816e-10 4.49384880e-31 1.05450199e-49] [ 2.45827227e-47 4.60767816e-10 3.29755764e-30] [-2.45827227e-47 -4.60767816e-10 -3.39669953e-30] [-4.60767816e-10 8.98769760e-31 -1.58627016e-30] [ 4.60767816e-10 -8.42596650e-31 -1.08179675e-49] [ 1.68519330e-31 -4.60767816e-10 -3.49584141e-30] [-2.24692440e-31 4.60767816e-10 4.28897649e-30] [-1.01892477e-09 -1.01892477e-09 -6.87457360e-30] [ 1.01892477e-09 1.01892477e-09 7.07285737e-30] [ 1.01892477e-09 -1.01892477e-09 -7.66770868e-30] [-1.01892477e-09 1.01892477e-09 7.07285737e-30] [ 1.01892477e-09 1.01892477e-09 6.67628983e-30] [-1.01892477e-09 -1.01892477e-09 -7.07285737e-30] [-1.01892477e-09 1.01892477e-09 6.67628983e-30] [ 1.01892477e-09 -1.01892477e-09 -7.46942491e-30] [ 2.04573752e-10 -9.50457071e-10 -1.04074672e-09] [-2.04573752e-10 9.50457071e-10 -1.04074672e-09] [ 9.50457071e-10 2.04573752e-10 -1.04074672e-09] [-9.50457071e-10 -2.04573752e-10 -1.04074672e-09] [-2.04573752e-10 -9.50457071e-10 1.04074672e-09] [ 2.04573752e-10 9.50457071e-10 1.04074672e-09] [-9.50457071e-10 2.04573752e-10 1.04074672e-09] [ 9.50457071e-10 -2.04573752e-10 1.04074672e-09] [-2.04573752e-10 9.50457071e-10 1.04074672e-09] [ 2.04573752e-10 -9.50457071e-10 1.04074672e-09] [-9.50457071e-10 -2.04573752e-10 1.04074672e-09] [ 9.50457071e-10 2.04573752e-10 1.04074672e-09] [ 2.04573752e-10 9.50457071e-10 -1.04074672e-09] [-2.04573752e-10 -9.50457071e-10 -1.04074672e-09] [ 9.50457071e-10 -2.04573752e-10 -1.04074672e-09] [-9.50457071e-10 2.04573752e-10 -1.04074672e-09] [-1.19724467e-09 -2.51110470e-09 2.69827534e-09] [ 1.19724467e-09 2.51110470e-09 2.69827534e-09] [ 2.51110470e-09 -1.19724467e-09 2.69827534e-09] [-2.51110470e-09 1.19724467e-09 2.69827534e-09] [ 1.19724467e-09 -2.51110470e-09 -2.69827534e-09] [-1.19724467e-09 2.51110470e-09 -2.69827534e-09] [-2.51110470e-09 -1.19724467e-09 -2.69827534e-09] [ 2.51110470e-09 1.19724467e-09 -2.69827534e-09] [ 1.19724467e-09 2.51110470e-09 -2.69827534e-09] [-1.19724467e-09 -2.51110470e-09 -2.69827534e-09] [-2.51110470e-09 1.19724467e-09 -2.69827534e-09] [ 2.51110470e-09 -1.19724467e-09 -2.69827534e-09] [-1.19724467e-09 2.51110470e-09 2.69827534e-09] [ 1.19724467e-09 -2.51110470e-09 2.69827534e-09] [ 2.51110470e-09 1.19724467e-09 2.69827534e-09] [-2.51110470e-09 -1.19724467e-09 2.69827534e-09]] stress = [-1.90975536e-11 -1.90975536e-11 -2.54746722e-11 -5.72429538e-28 2.69008328e-33 1.75510872e-50] energy per atom = -7.592723350079488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0