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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 14:56:11 -914.003811 3.1215 BFGS: 1 14:56:12 -921.734295 2.3554 BFGS: 2 14:56:12 -926.769018 1.2943 BFGS: 3 14:56:12 -929.608392 1.1933 BFGS: 4 14:56:12 -931.234907 1.3229 BFGS: 5 14:56:13 -932.664107 1.2683 BFGS: 6 14:56:13 -933.951522 1.0580 BFGS: 7 14:56:13 -935.054151 0.7511 BFGS: 8 14:56:13 -935.879478 0.5911 BFGS: 9 14:56:13 -936.302099 0.3750 BFGS: 10 14:56:13 -936.484670 0.2576 BFGS: 11 14:56:14 -936.617189 0.2246 BFGS: 12 14:56:14 -936.704567 0.1965 BFGS: 13 14:56:14 -936.813606 0.1135 BFGS: 14 14:56:14 -936.856819 0.1134 BFGS: 15 14:56:14 -936.867328 0.1071 BFGS: 16 14:56:14 -936.869891 0.1025 BFGS: 17 14:56:15 -936.873326 0.0952 BFGS: 18 14:56:15 -936.876912 0.0878 BFGS: 19 14:56:15 -936.880274 0.0824 BFGS: 20 14:56:15 -936.883732 0.0797 BFGS: 21 14:56:15 -936.888739 0.0784 BFGS: 22 14:56:15 -936.895499 0.0782 BFGS: 23 14:56:15 -936.901442 0.0785 BFGS: 24 14:56:15 -936.904319 0.0784 BFGS: 25 14:56:16 -936.905725 0.0777 BFGS: 26 14:56:16 -936.907798 0.0761 BFGS: 27 14:56:16 -936.912756 0.0717 BFGS: 28 14:56:16 -936.921211 0.0645 BFGS: 29 14:56:16 -936.929818 0.0671 BFGS: 30 14:56:16 -936.938715 0.0690 BFGS: 31 14:56:17 -936.947653 0.0674 BFGS: 32 14:56:17 -936.956330 0.0634 BFGS: 33 14:56:17 -936.964446 0.0574 BFGS: 34 14:56:17 -936.971738 0.0500 BFGS: 35 14:56:17 -936.977983 0.0415 BFGS: 36 14:56:17 -936.983006 0.0320 BFGS: 37 14:56:18 -936.986667 0.0218 BFGS: 38 14:56:18 -936.988854 0.0109 BFGS: 39 14:56:18 -936.989470 0.0008 BFGS: 40 14:56:18 -936.989472 0.0004 BFGS: 41 14:56:18 -936.989473 0.0000 BFGS: 42 14:56:18 -936.989473 0.0000 BFGS: 43 14:56:19 -936.989473 0.0000 BFGS: 44 14:56:19 -936.989473 0.0000 BFGS: 45 14:56:19 -936.989473 0.0000 BFGS: 46 14:56:19 -936.989473 0.0000 Minimization converged after 46 steps. Maximum force component: 3.732731216135599e-09 eV/Angstrom Maximum stress component: 2.7653288570396538e-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', '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 = [[2.92236045e-03 0.00000000e+00 2.50000000e-01] [4.97077640e-01 0.00000000e+00 7.50000000e-01] [9.97077640e-01 5.00000000e-01 2.50000000e-01] [5.02922360e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 2.92236045e-03 4.50566610e-34] [7.50000000e-01 4.97077640e-01 1.86490587e-34] [2.50000000e-01 9.97077640e-01 5.00000000e-01] [7.50000000e-01 5.02922360e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 2.92236045e-03] [1.46954519e-16 7.50000000e-01 4.97077640e-01] [5.00000000e-01 2.50000000e-01 9.97077640e-01] [5.00000000e-01 7.50000000e-01 5.02922360e-01] [9.97077640e-01 7.07715765e-34 7.50000000e-01] [5.02922360e-01 1.16243922e-33 2.50000000e-01] [2.92236045e-03 5.00000000e-01 7.50000000e-01] [4.97077640e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 9.97077640e-01 0.00000000e+00] [2.50000000e-01 5.02922360e-01 0.00000000e+00] [7.50000000e-01 2.92236045e-03 5.00000000e-01] [2.50000000e-01 4.97077640e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 9.97077640e-01] [1.46954519e-16 2.50000000e-01 5.02922360e-01] [5.00000000e-01 7.50000000e-01 2.92236045e-03] [5.00000000e-01 2.50000000e-01 4.97077640e-01] [7.02107192e-01 0.00000000e+00 2.50000000e-01] [7.97892808e-01 0.00000000e+00 7.50000000e-01] [2.97892808e-01 5.00000000e-01 2.50000000e-01] [2.02107192e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.02107192e-01 0.00000000e+00] [7.50000000e-01 7.97892808e-01 3.17608778e-34] [2.50000000e-01 2.97892808e-01 5.00000000e-01] [7.50000000e-01 2.02107192e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 7.02107192e-01] [1.46954519e-16 7.50000000e-01 7.97892808e-01] [5.00000000e-01 2.50000000e-01 2.97892808e-01] [5.00000000e-01 7.50000000e-01 2.02107192e-01] [2.97892808e-01 4.54453145e-34 7.50000000e-01] [2.02107192e-01 3.75745965e-34 2.50000000e-01] [7.02107192e-01 5.00000000e-01 7.50000000e-01] [7.97892808e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.97892808e-01 1.23681597e-35] [2.50000000e-01 2.02107192e-01 0.00000000e+00] [7.50000000e-01 7.02107192e-01 5.00000000e-01] [2.50000000e-01 7.97892808e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 2.97892808e-01] [1.46954519e-16 2.50000000e-01 2.02107192e-01] [5.00000000e-01 7.50000000e-01 7.02107192e-01] [5.00000000e-01 2.50000000e-01 7.97892808e-01] [8.95904536e-01 3.52955133e-01 8.57112112e-01] [6.04095464e-01 6.47044867e-01 3.57112112e-01] [1.04095464e-01 8.52955133e-01 6.42887888e-01] [3.95904536e-01 1.47044867e-01 1.42887888e-01] [8.57112112e-01 8.95904536e-01 3.52955133e-01] [3.57112112e-01 6.04095464e-01 6.47044867e-01] [6.42887888e-01 1.04095464e-01 8.52955133e-01] [1.42887888e-01 3.95904536e-01 1.47044867e-01] [3.52955133e-01 8.57112112e-01 8.95904536e-01] [6.47044867e-01 3.57112112e-01 6.04095464e-01] [8.52955133e-01 6.42887888e-01 1.04095464e-01] [1.47044867e-01 1.42887888e-01 3.95904536e-01] [3.95904536e-01 8.52955133e-01 3.57112112e-01] [1.04095464e-01 1.47044867e-01 8.57112112e-01] [6.04095464e-01 3.52955133e-01 1.42887888e-01] [8.95904536e-01 6.47044867e-01 6.42887888e-01] [3.57112112e-01 3.95904536e-01 8.52955133e-01] [8.57112112e-01 1.04095464e-01 1.47044867e-01] [1.42887888e-01 6.04095464e-01 3.52955133e-01] [6.42887888e-01 8.95904536e-01 6.47044867e-01] [8.52955133e-01 3.57112112e-01 3.95904536e-01] [1.47044867e-01 8.57112112e-01 1.04095464e-01] [3.52955133e-01 1.42887888e-01 6.04095464e-01] [6.47044867e-01 6.42887888e-01 8.95904536e-01] [1.04095464e-01 6.47044867e-01 1.42887888e-01] [3.95904536e-01 3.52955133e-01 6.42887888e-01] [8.95904536e-01 1.47044867e-01 3.57112112e-01] [6.04095464e-01 8.52955133e-01 8.57112112e-01] [1.42887888e-01 1.04095464e-01 6.47044867e-01] [6.42887888e-01 3.95904536e-01 3.52955133e-01] [3.57112112e-01 8.95904536e-01 1.47044867e-01] [8.57112112e-01 6.04095464e-01 8.52955133e-01] [6.47044867e-01 1.42887888e-01 1.04095464e-01] [3.52955133e-01 6.42887888e-01 3.95904536e-01] [1.47044867e-01 3.57112112e-01 8.95904536e-01] [8.52955133e-01 8.57112112e-01 6.04095464e-01] [6.04095464e-01 1.47044867e-01 6.42887888e-01] [8.95904536e-01 8.52955133e-01 1.42887888e-01] [3.95904536e-01 6.47044867e-01 8.57112112e-01] [1.04095464e-01 3.52955133e-01 3.57112112e-01] [6.42887888e-01 6.04095464e-01 1.47044867e-01] [1.42887888e-01 8.95904536e-01 8.52955133e-01] [8.57112112e-01 3.95904536e-01 6.47044867e-01] [3.57112112e-01 1.04095464e-01 3.52955133e-01] [1.47044867e-01 6.42887888e-01 6.04095464e-01] [8.52955133e-01 1.42887888e-01 8.95904536e-01] [6.47044867e-01 8.57112112e-01 3.95904536e-01] [3.52955133e-01 3.57112112e-01 1.04095464e-01] [3.72895835e-01 7.62264525e-01 4.52808509e-01] [1.27104165e-01 2.37735475e-01 9.52808509e-01] [6.27104165e-01 2.62264525e-01 4.71914907e-02] [8.72895835e-01 7.37735475e-01 5.47191491e-01] [4.52808509e-01 3.72895835e-01 7.62264525e-01] [9.52808509e-01 1.27104165e-01 2.37735475e-01] [4.71914907e-02 6.27104165e-01 2.62264525e-01] [5.47191491e-01 8.72895835e-01 7.37735475e-01] [7.62264525e-01 4.52808509e-01 3.72895835e-01] [2.37735475e-01 9.52808509e-01 1.27104165e-01] [2.62264525e-01 4.71914907e-02 6.27104165e-01] [7.37735475e-01 5.47191491e-01 8.72895835e-01] [8.72895835e-01 2.62264525e-01 9.52808509e-01] [6.27104165e-01 7.37735475e-01 4.52808509e-01] [1.27104165e-01 7.62264525e-01 5.47191491e-01] [3.72895835e-01 2.37735475e-01 4.71914907e-02] [9.52808509e-01 8.72895835e-01 2.62264525e-01] [4.52808509e-01 6.27104165e-01 7.37735475e-01] [5.47191491e-01 1.27104165e-01 7.62264525e-01] [4.71914907e-02 3.72895835e-01 2.37735475e-01] [2.62264525e-01 9.52808509e-01 8.72895835e-01] [7.37735475e-01 4.52808509e-01 6.27104165e-01] [7.62264525e-01 5.47191491e-01 1.27104165e-01] [2.37735475e-01 4.71914907e-02 3.72895835e-01] [6.27104165e-01 2.37735475e-01 5.47191491e-01] [8.72895835e-01 7.62264525e-01 4.71914907e-02] [3.72895835e-01 7.37735475e-01 9.52808509e-01] [1.27104165e-01 2.62264525e-01 4.52808509e-01] [5.47191491e-01 6.27104165e-01 2.37735475e-01] [4.71914907e-02 8.72895835e-01 7.62264525e-01] [9.52808509e-01 3.72895835e-01 7.37735475e-01] [4.52808509e-01 1.27104165e-01 2.62264525e-01] [2.37735475e-01 5.47191491e-01 6.27104165e-01] [7.62264525e-01 4.71914907e-02 8.72895835e-01] [7.37735475e-01 9.52808509e-01 3.72895835e-01] [2.62264525e-01 4.52808509e-01 1.27104165e-01] [1.27104165e-01 7.37735475e-01 4.71914907e-02] [3.72895835e-01 2.62264525e-01 5.47191491e-01] [8.72895835e-01 2.37735475e-01 4.52808509e-01] [6.27104165e-01 7.62264525e-01 9.52808509e-01] [4.71914907e-02 1.27104165e-01 7.37735475e-01] [5.47191491e-01 3.72895835e-01 2.62264525e-01] [4.52808509e-01 8.72895835e-01 2.37735475e-01] [9.52808509e-01 6.27104165e-01 7.62264525e-01] [7.37735475e-01 4.71914907e-02 1.27104165e-01] [2.62264525e-01 5.47191491e-01 3.72895835e-01] [2.37735475e-01 4.52808509e-01 8.72895835e-01] [7.62264525e-01 9.52808509e-01 6.27104165e-01]] cellpar = Cell([[12.169528763187435, -1.124367543273805e-36, 0.0], [-1.470222765875298e-36, 12.169528763187431, 0.0], [0.0, 0.0, 12.169528763187435]]) forces = [[ 3.73273122e-09 9.37506394e-32 -7.34380009e-32] [-3.73273122e-09 -1.00000682e-31 -7.50005115e-32] [-3.73273122e-09 -2.06251407e-31 -7.50005115e-32] [ 3.73273122e-09 -3.93752686e-31 0.00000000e+00] [-5.00003410e-32 3.73273122e-09 1.00000682e-31] [ 6.25004263e-32 -3.73273122e-09 -1.00000682e-31] [ 4.50958005e-46 -3.73273122e-09 -2.00001364e-31] [-4.50958005e-46 3.73273122e-09 -2.00001364e-31] [-3.00002046e-31 -6.87504689e-32 3.73273122e-09] [ 6.04063157e-69 -5.00003410e-32 -3.73273122e-09] [ 9.06094736e-69 -7.50005115e-32 -3.73273122e-09] [-2.00001364e-31 1.84785333e-68 3.73273122e-09] [-3.73273122e-09 1.12500767e-31 0.00000000e+00] [ 3.73273122e-09 1.00000682e-31 0.00000000e+00] [ 3.73273122e-09 2.06251407e-31 -6.25004263e-32] [-3.73273122e-09 2.00001364e-31 1.00000682e-31] [-2.00001364e-31 -3.73273122e-09 1.00000682e-31] [-1.00000682e-31 3.73273122e-09 5.00003410e-31] [ 1.87501279e-32 3.73273122e-09 2.00001364e-31] [ 4.50958005e-46 -3.73273122e-09 -4.00002728e-31] [ 2.00001364e-31 -1.00000682e-31 -3.73273122e-09] [ 4.00002728e-31 1.25000853e-32 3.73273122e-09] [ 3.00002046e-31 1.00000682e-31 3.73273122e-09] [ 2.00001364e-31 -1.84785333e-68 -3.73273122e-09] [ 4.37107801e-11 -4.03852798e-48 -1.20000818e-30] [-4.37107801e-11 4.00002728e-31 4.00002728e-30] [-4.37107801e-11 2.75001876e-31 2.25001535e-31] [ 4.37107801e-11 2.50001705e-31 2.20001500e-30] [ 2.00001364e-30 4.37107801e-11 -1.60001091e-30] [ 2.40001637e-30 -4.37107801e-11 4.00002728e-31] [-3.00002046e-30 -4.37107801e-11 -1.25000853e-30] [ 2.80001910e-30 4.37107801e-11 8.00005456e-31] [-1.60001091e-30 2.00001364e-30 4.37107801e-11] [-4.00002728e-31 4.00002728e-30 -4.37107801e-11] [ 3.00002046e-31 5.00003410e-31 -4.37107801e-11] [ 8.00005456e-31 2.80001910e-30 4.37107801e-11] [-4.37107801e-11 -2.50001705e-31 1.20000818e-30] [ 4.37107801e-11 -2.00001364e-31 -2.40001637e-30] [ 4.37107801e-11 -1.00000682e-30 -8.00005456e-31] [-4.37107801e-11 8.00005456e-31 3.60002455e-30] [ 1.20000818e-30 -4.37107801e-11 0.00000000e+00] [-4.00002728e-31 4.37107801e-11 -2.00001364e-31] [ 2.00001364e-30 4.37107801e-11 4.05002762e-30] [-6.00004092e-30 -4.37107801e-11 8.00005456e-31] [ 7.50005115e-31 1.30000887e-30 -4.37107801e-11] [-2.58595514e-31 -2.10001432e-30 4.37107801e-11] [ 3.90002660e-30 2.40001637e-30 4.37107801e-11] [ 8.00005456e-31 -2.80001910e-30 -4.37107801e-11] [-1.97604059e-10 4.66087866e-10 -1.24300375e-09] [ 1.97604059e-10 -4.66087866e-10 -1.24300375e-09] [ 1.97604059e-10 4.66087866e-10 1.24300375e-09] [-1.97604059e-10 -4.66087866e-10 1.24300375e-09] [-1.24300375e-09 -1.97604059e-10 4.66087866e-10] [-1.24300375e-09 1.97604059e-10 -4.66087866e-10] [ 1.24300375e-09 1.97604059e-10 4.66087866e-10] [ 1.24300375e-09 -1.97604059e-10 -4.66087866e-10] [ 4.66087866e-10 -1.24300375e-09 -1.97604059e-10] [-4.66087866e-10 -1.24300375e-09 1.97604059e-10] [ 4.66087866e-10 1.24300375e-09 1.97604059e-10] [-4.66087866e-10 1.24300375e-09 -1.97604059e-10] [-1.97604059e-10 4.66087866e-10 -1.24300375e-09] [ 1.97604059e-10 -4.66087866e-10 -1.24300375e-09] [ 1.97604059e-10 4.66087866e-10 1.24300375e-09] [-1.97604059e-10 -4.66087866e-10 1.24300375e-09] [-1.24300375e-09 -1.97604059e-10 4.66087866e-10] [-1.24300375e-09 1.97604059e-10 -4.66087866e-10] [ 1.24300375e-09 1.97604059e-10 4.66087866e-10] [ 1.24300375e-09 -1.97604059e-10 -4.66087866e-10] [ 4.66087866e-10 -1.24300375e-09 -1.97604059e-10] [-4.66087866e-10 -1.24300375e-09 1.97604059e-10] [ 4.66087866e-10 1.24300375e-09 1.97604059e-10] [-4.66087866e-10 1.24300375e-09 -1.97604059e-10] [ 1.97604059e-10 -4.66087866e-10 1.24300375e-09] [-1.97604059e-10 4.66087866e-10 1.24300375e-09] [-1.97604059e-10 -4.66087866e-10 -1.24300375e-09] [ 1.97604059e-10 4.66087866e-10 -1.24300375e-09] [ 1.24300375e-09 1.97604059e-10 -4.66087866e-10] [ 1.24300375e-09 -1.97604059e-10 4.66087866e-10] [-1.24300375e-09 -1.97604059e-10 -4.66087866e-10] [-1.24300375e-09 1.97604059e-10 4.66087866e-10] [-4.66087866e-10 1.24300375e-09 1.97604059e-10] [ 4.66087866e-10 1.24300375e-09 -1.97604059e-10] [-4.66087866e-10 -1.24300375e-09 -1.97604059e-10] [ 4.66087866e-10 -1.24300375e-09 1.97604059e-10] [ 1.97604059e-10 -4.66087866e-10 1.24300375e-09] [-1.97604059e-10 4.66087866e-10 1.24300375e-09] [-1.97604059e-10 -4.66087866e-10 -1.24300375e-09] [ 1.97604059e-10 4.66087866e-10 -1.24300375e-09] [ 1.24300375e-09 1.97604059e-10 -4.66087866e-10] [ 1.24300375e-09 -1.97604059e-10 4.66087866e-10] [-1.24300375e-09 -1.97604059e-10 -4.66087866e-10] [-1.24300375e-09 1.97604059e-10 4.66087866e-10] [-4.66087866e-10 1.24300375e-09 1.97604059e-10] [ 4.66087866e-10 1.24300375e-09 -1.97604059e-10] [-4.66087866e-10 -1.24300375e-09 -1.97604059e-10] [ 4.66087866e-10 -1.24300375e-09 1.97604059e-10] [-3.02235623e-10 -7.49231996e-10 -1.66578297e-09] [ 3.02235623e-10 7.49231996e-10 -1.66578297e-09] [ 3.02235623e-10 -7.49231996e-10 1.66578297e-09] [-3.02235623e-10 7.49231996e-10 1.66578297e-09] [-1.66578297e-09 -3.02235623e-10 -7.49231996e-10] [-1.66578297e-09 3.02235623e-10 7.49231996e-10] [ 1.66578297e-09 3.02235623e-10 -7.49231996e-10] [ 1.66578297e-09 -3.02235623e-10 7.49231996e-10] [-7.49231996e-10 -1.66578297e-09 -3.02235623e-10] [ 7.49231996e-10 -1.66578297e-09 3.02235623e-10] [-7.49231996e-10 1.66578297e-09 3.02235623e-10] [ 7.49231996e-10 1.66578297e-09 -3.02235623e-10] [-3.02235623e-10 -7.49231996e-10 -1.66578297e-09] [ 3.02235623e-10 7.49231996e-10 -1.66578297e-09] [ 3.02235623e-10 -7.49231996e-10 1.66578297e-09] [-3.02235623e-10 7.49231996e-10 1.66578297e-09] [-1.66578297e-09 -3.02235623e-10 -7.49231996e-10] [-1.66578297e-09 3.02235623e-10 7.49231996e-10] [ 1.66578297e-09 3.02235623e-10 -7.49231996e-10] [ 1.66578297e-09 -3.02235623e-10 7.49231996e-10] [-7.49231996e-10 -1.66578297e-09 -3.02235623e-10] [ 7.49231996e-10 -1.66578297e-09 3.02235623e-10] [-7.49231996e-10 1.66578297e-09 3.02235623e-10] [ 7.49231996e-10 1.66578297e-09 -3.02235623e-10] [ 3.02235623e-10 7.49231996e-10 1.66578297e-09] [-3.02235623e-10 -7.49231996e-10 1.66578297e-09] [-3.02235623e-10 7.49231996e-10 -1.66578297e-09] [ 3.02235623e-10 -7.49231996e-10 -1.66578297e-09] [ 1.66578297e-09 3.02235623e-10 7.49231996e-10] [ 1.66578297e-09 -3.02235623e-10 -7.49231996e-10] [-1.66578297e-09 -3.02235623e-10 7.49231996e-10] [-1.66578297e-09 3.02235623e-10 -7.49231996e-10] [ 7.49231996e-10 1.66578297e-09 3.02235623e-10] [-7.49231996e-10 1.66578297e-09 -3.02235623e-10] [ 7.49231996e-10 -1.66578297e-09 -3.02235623e-10] [-7.49231996e-10 -1.66578297e-09 3.02235623e-10] [ 3.02235623e-10 7.49231996e-10 1.66578297e-09] [-3.02235623e-10 -7.49231996e-10 1.66578297e-09] [-3.02235623e-10 7.49231996e-10 -1.66578297e-09] [ 3.02235623e-10 -7.49231996e-10 -1.66578297e-09] [ 1.66578297e-09 3.02235623e-10 7.49231996e-10] [ 1.66578297e-09 -3.02235623e-10 -7.49231996e-10] [-1.66578297e-09 -3.02235623e-10 7.49231996e-10] [-1.66578297e-09 3.02235623e-10 -7.49231996e-10] [ 7.49231996e-10 1.66578297e-09 3.02235623e-10] [-7.49231996e-10 1.66578297e-09 -3.02235623e-10] [ 7.49231996e-10 -1.66578297e-09 -3.02235623e-10] [-7.49231996e-10 -1.66578297e-09 3.02235623e-10]] stress = [-2.76532886e-11 -2.76532886e-11 -2.76532886e-11 0.00000000e+00 0.00000000e+00 2.20464981e-63] energy per atom = -6.50687133827179 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0