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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 20:31:57 -1264.298961 2.8252 BFGS: 1 20:31:58 -1269.746071 1.2901 BFGS: 2 20:31:58 -1270.995721 0.5559 BFGS: 3 20:31:58 -1271.122563 0.4821 BFGS: 4 20:31:58 -1271.365875 0.2309 BFGS: 5 20:31:58 -1271.411575 0.1607 BFGS: 6 20:31:58 -1271.452864 0.1157 BFGS: 7 20:31:58 -1271.477780 0.1034 BFGS: 8 20:31:58 -1271.490607 0.0949 BFGS: 9 20:31:58 -1271.493231 0.0926 BFGS: 10 20:31:58 -1271.493981 0.0918 BFGS: 11 20:31:58 -1271.495021 0.0902 BFGS: 12 20:31:58 -1271.497274 0.0860 BFGS: 13 20:31:58 -1271.501853 0.0845 BFGS: 14 20:31:58 -1271.509265 0.1138 BFGS: 15 20:31:58 -1271.516962 0.1218 BFGS: 16 20:31:58 -1271.524852 0.1147 BFGS: 17 20:31:58 -1271.532270 0.0957 BFGS: 18 20:31:59 -1271.538311 0.0658 BFGS: 19 20:31:59 -1271.541796 0.0232 BFGS: 20 20:31:59 -1271.542277 0.0114 BFGS: 21 20:31:59 -1271.542624 0.0135 BFGS: 22 20:31:59 -1271.542922 0.0123 BFGS: 23 20:31:59 -1271.543153 0.0077 BFGS: 24 20:31:59 -1271.543272 0.0042 BFGS: 25 20:31:59 -1271.543298 0.0013 BFGS: 26 20:31:59 -1271.543300 0.0002 BFGS: 27 20:31:59 -1271.543300 0.0001 BFGS: 28 20:31:59 -1271.543300 0.0000 BFGS: 29 20:31:59 -1271.543300 0.0000 BFGS: 30 20:31:59 -1271.543300 0.0000 BFGS: 31 20:31:59 -1271.543300 0.0000 BFGS: 32 20:31:59 -1271.543300 0.0000 Minimization converged after 32 steps. Maximum force component: 3.6579187787942313e-09 eV/Angstrom Maximum stress component: 1.3611445886544233e-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 = [[9.96455184e-01 1.17107117e-34 2.50000000e-01] [5.03544816e-01 7.24195098e-35 7.50000000e-01] [3.54481560e-03 5.00000000e-01 2.50000000e-01] [4.96455184e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 9.96455184e-01 0.00000000e+00] [7.50000000e-01 5.03544816e-01 0.00000000e+00] [2.50000000e-01 3.54481560e-03 5.00000000e-01] [7.50000000e-01 4.96455184e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 9.96455184e-01] [1.46954519e-16 7.50000000e-01 5.03544816e-01] [5.00000000e-01 2.50000000e-01 3.54481560e-03] [5.00000000e-01 7.50000000e-01 4.96455184e-01] [3.54481560e-03 0.00000000e+00 7.50000000e-01] [4.96455184e-01 0.00000000e+00 2.50000000e-01] [9.96455184e-01 5.00000000e-01 7.50000000e-01] [5.03544816e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.54481560e-03 1.51126794e-33] [2.50000000e-01 4.96455184e-01 1.29771693e-33] [7.50000000e-01 9.96455184e-01 5.00000000e-01] [2.50000000e-01 5.03544816e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 3.54481560e-03] [1.46954519e-16 2.50000000e-01 4.96455184e-01] [5.00000000e-01 7.50000000e-01 9.96455184e-01] [5.00000000e-01 2.50000000e-01 5.03544816e-01] [7.24695166e-01 1.87369620e-33 2.50000000e-01] [7.75304834e-01 9.73984689e-34 7.50000000e-01] [2.75304834e-01 5.00000000e-01 2.50000000e-01] [2.24695166e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.24695166e-01 1.47170412e-33] [7.50000000e-01 7.75304834e-01 1.59884706e-33] [2.50000000e-01 2.75304834e-01 5.00000000e-01] [7.50000000e-01 2.24695166e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 7.24695166e-01] [1.46954519e-16 7.50000000e-01 7.75304834e-01] [5.00000000e-01 2.50000000e-01 2.75304834e-01] [5.00000000e-01 7.50000000e-01 2.24695166e-01] [2.75304834e-01 0.00000000e+00 7.50000000e-01] [2.24695166e-01 0.00000000e+00 2.50000000e-01] [7.24695166e-01 5.00000000e-01 7.50000000e-01] [7.75304834e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.75304834e-01 0.00000000e+00] [2.50000000e-01 2.24695166e-01 0.00000000e+00] [7.50000000e-01 7.24695166e-01 5.00000000e-01] [2.50000000e-01 7.75304834e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 2.75304834e-01] [1.46954519e-16 2.50000000e-01 2.24695166e-01] [5.00000000e-01 7.50000000e-01 7.24695166e-01] [5.00000000e-01 2.50000000e-01 7.75304834e-01] [8.82410526e-01 3.56793091e-01 8.57766055e-01] [6.17589474e-01 6.43206909e-01 3.57766055e-01] [1.17589474e-01 8.56793091e-01 6.42233945e-01] [3.82410526e-01 1.43206909e-01 1.42233945e-01] [8.57766055e-01 8.82410526e-01 3.56793091e-01] [3.57766055e-01 6.17589474e-01 6.43206909e-01] [6.42233945e-01 1.17589474e-01 8.56793091e-01] [1.42233945e-01 3.82410526e-01 1.43206909e-01] [3.56793091e-01 8.57766055e-01 8.82410526e-01] [6.43206909e-01 3.57766055e-01 6.17589474e-01] [8.56793091e-01 6.42233945e-01 1.17589474e-01] [1.43206909e-01 1.42233945e-01 3.82410526e-01] [3.82410526e-01 8.56793091e-01 3.57766055e-01] [1.17589474e-01 1.43206909e-01 8.57766055e-01] [6.17589474e-01 3.56793091e-01 1.42233945e-01] [8.82410526e-01 6.43206909e-01 6.42233945e-01] [3.57766055e-01 3.82410526e-01 8.56793091e-01] [8.57766055e-01 1.17589474e-01 1.43206909e-01] [1.42233945e-01 6.17589474e-01 3.56793091e-01] [6.42233945e-01 8.82410526e-01 6.43206909e-01] [8.56793091e-01 3.57766055e-01 3.82410526e-01] [1.43206909e-01 8.57766055e-01 1.17589474e-01] [3.56793091e-01 1.42233945e-01 6.17589474e-01] [6.43206909e-01 6.42233945e-01 8.82410526e-01] [1.17589474e-01 6.43206909e-01 1.42233945e-01] [3.82410526e-01 3.56793091e-01 6.42233945e-01] [8.82410526e-01 1.43206909e-01 3.57766055e-01] [6.17589474e-01 8.56793091e-01 8.57766055e-01] [1.42233945e-01 1.17589474e-01 6.43206909e-01] [6.42233945e-01 3.82410526e-01 3.56793091e-01] [3.57766055e-01 8.82410526e-01 1.43206909e-01] [8.57766055e-01 6.17589474e-01 8.56793091e-01] [6.43206909e-01 1.42233945e-01 1.17589474e-01] [3.56793091e-01 6.42233945e-01 3.82410526e-01] [1.43206909e-01 3.57766055e-01 8.82410526e-01] [8.56793091e-01 8.57766055e-01 6.17589474e-01] [6.17589474e-01 1.43206909e-01 6.42233945e-01] [8.82410526e-01 8.56793091e-01 1.42233945e-01] [3.82410526e-01 6.43206909e-01 8.57766055e-01] [1.17589474e-01 3.56793091e-01 3.57766055e-01] [6.42233945e-01 6.17589474e-01 1.43206909e-01] [1.42233945e-01 8.82410526e-01 8.56793091e-01] [8.57766055e-01 3.82410526e-01 6.43206909e-01] [3.57766055e-01 1.17589474e-01 3.56793091e-01] [1.43206909e-01 6.42233945e-01 6.17589474e-01] [8.56793091e-01 1.42233945e-01 8.82410526e-01] [6.43206909e-01 8.57766055e-01 3.82410526e-01] [3.56793091e-01 3.57766055e-01 1.17589474e-01] [3.73372971e-01 7.57637990e-01 4.45287500e-01] [1.26627029e-01 2.42362010e-01 9.45287500e-01] [6.26627029e-01 2.57637990e-01 5.47124997e-02] [8.73372971e-01 7.42362010e-01 5.54712500e-01] [4.45287500e-01 3.73372971e-01 7.57637990e-01] [9.45287500e-01 1.26627029e-01 2.42362010e-01] [5.47124997e-02 6.26627029e-01 2.57637990e-01] [5.54712500e-01 8.73372971e-01 7.42362010e-01] [7.57637990e-01 4.45287500e-01 3.73372971e-01] [2.42362010e-01 9.45287500e-01 1.26627029e-01] [2.57637990e-01 5.47124997e-02 6.26627029e-01] [7.42362010e-01 5.54712500e-01 8.73372971e-01] [8.73372971e-01 2.57637990e-01 9.45287500e-01] [6.26627029e-01 7.42362010e-01 4.45287500e-01] [1.26627029e-01 7.57637990e-01 5.54712500e-01] [3.73372971e-01 2.42362010e-01 5.47124997e-02] [9.45287500e-01 8.73372971e-01 2.57637990e-01] [4.45287500e-01 6.26627029e-01 7.42362010e-01] [5.54712500e-01 1.26627029e-01 7.57637990e-01] [5.47124997e-02 3.73372971e-01 2.42362010e-01] [2.57637990e-01 9.45287500e-01 8.73372971e-01] [7.42362010e-01 4.45287500e-01 6.26627029e-01] [7.57637990e-01 5.54712500e-01 1.26627029e-01] [2.42362010e-01 5.47124997e-02 3.73372971e-01] [6.26627029e-01 2.42362010e-01 5.54712500e-01] [8.73372971e-01 7.57637990e-01 5.47124997e-02] [3.73372971e-01 7.42362010e-01 9.45287500e-01] [1.26627029e-01 2.57637990e-01 4.45287500e-01] [5.54712500e-01 6.26627029e-01 2.42362010e-01] [5.47124997e-02 8.73372971e-01 7.57637990e-01] [9.45287500e-01 3.73372971e-01 7.42362010e-01] [4.45287500e-01 1.26627029e-01 2.57637990e-01] [2.42362010e-01 5.54712500e-01 6.26627029e-01] [7.57637990e-01 5.47124997e-02 8.73372971e-01] [7.42362010e-01 9.45287500e-01 3.73372971e-01] [2.57637990e-01 4.45287500e-01 1.26627029e-01] [1.26627029e-01 7.42362010e-01 5.47124997e-02] [3.73372971e-01 2.57637990e-01 5.54712500e-01] [8.73372971e-01 2.42362010e-01 4.45287500e-01] [6.26627029e-01 7.57637990e-01 9.45287500e-01] [5.47124997e-02 1.26627029e-01 7.42362010e-01] [5.54712500e-01 3.73372971e-01 2.57637990e-01] [4.45287500e-01 8.73372971e-01 2.42362010e-01] [9.45287500e-01 6.26627029e-01 7.57637990e-01] [7.42362010e-01 5.47124997e-02 1.26627029e-01] [2.57637990e-01 5.54712500e-01 3.73372971e-01] [2.42362010e-01 4.45287500e-01 8.73372971e-01] [7.57637990e-01 9.45287500e-01 6.26627029e-01]] cellpar = Cell([[12.118774144478342, -3.1794574981878354e-37, 0.0], [1.6723413618788279e-37, 12.118774144478339, 0.0], [0.0, 0.0, 12.118774144478342]]) forces = [[ 2.07839202e-09 -1.99167232e-31 1.59333786e-30] [-2.07839202e-09 1.29458701e-30 3.98334464e-31] [-2.07839202e-09 -8.46460737e-31 -5.97501696e-31] [ 2.07839202e-09 7.46877120e-31 8.96252545e-31] [ 1.49375424e-31 2.07839202e-09 7.96668928e-31] [ 4.97918080e-31 -2.07839202e-09 0.00000000e+00] [ 2.48959040e-31 -2.07839202e-09 3.98334464e-31] [ 9.95836161e-31 2.07839202e-09 0.00000000e+00] [ 7.96668928e-31 1.49375424e-31 2.07839202e-09] [ 5.49685300e-69 3.98334464e-31 -2.07839202e-09] [-1.19500339e-30 2.61406992e-31 -2.07839202e-09] [-1.59333786e-30 9.95836161e-31 2.07839202e-09] [-2.07839202e-09 4.10782416e-31 2.98750848e-31] [ 2.07839202e-09 -1.24479520e-30 1.99167232e-31] [ 2.07839202e-09 9.95836161e-32 1.54354605e-30] [-2.07839202e-09 1.99167232e-31 9.95836161e-32] [ 2.48959040e-31 -2.07839202e-09 0.00000000e+00] [ 9.95836161e-32 2.07839202e-09 3.18667571e-30] [ 7.96668928e-31 2.07839202e-09 7.96668928e-31] [-9.95836161e-31 -2.07839202e-09 0.00000000e+00] [-1.59333786e-30 2.98750848e-31 -2.07839202e-09] [ 3.18667571e-30 1.99167232e-31 2.07839202e-09] [ 2.19083955e-30 7.96668928e-31 2.07839202e-09] [-2.66253817e-69 -1.92943256e-31 -2.07839202e-09] [ 1.61505563e-09 1.59333786e-30 5.57668250e-30] [-1.61505563e-09 4.23722786e-47 -9.16169268e-30] [-1.61505563e-09 -1.59333786e-30 4.78001357e-30] [ 1.61505563e-09 3.98334464e-31 -3.18667571e-30] [-1.59333786e-30 1.61505563e-09 -1.84229690e-30] [-1.19500339e-30 -1.61505563e-09 9.95836161e-32] [ 7.96668928e-30 -1.61505563e-09 -1.59333786e-30] [-2.39000679e-30 1.61505563e-09 2.39000679e-30] [-1.99167232e-30 4.78001357e-30 1.61505563e-09] [-5.90911698e-68 -4.28209549e-30 -1.61505563e-09] [ 6.59622360e-68 4.78001357e-30 -1.61505563e-09] [ 2.19083955e-30 -2.39000679e-30 1.61505563e-09] [-1.61505563e-09 -1.59333786e-30 9.95836161e-31] [ 1.61505563e-09 -1.99167232e-30 -4.38167911e-30] [ 1.61505563e-09 -3.98334464e-31 -3.28625933e-30] [-1.61505563e-09 2.39000679e-30 4.78001357e-30] [ 1.59333786e-30 -1.61505563e-09 -1.59333786e-30] [-3.98334464e-31 1.61505563e-09 -7.96668928e-31] [ 2.78834125e-30 1.61505563e-09 -3.98334464e-31] [-5.57668250e-30 -1.61505563e-09 -7.96668928e-31] [-1.59333786e-30 7.96668928e-30 -1.61505563e-09] [-1.59333786e-30 -3.58501018e-30 1.61505563e-09] [-3.32982716e-31 -3.58501018e-30 1.61505563e-09] [-5.97501696e-31 -2.39000679e-30 -1.61505563e-09] [ 3.16516065e-09 3.09589079e-10 1.94069850e-09] [-3.16516065e-09 -3.09589079e-10 1.94069850e-09] [-3.16516065e-09 3.09589079e-10 -1.94069850e-09] [ 3.16516065e-09 -3.09589079e-10 -1.94069850e-09] [ 1.94069850e-09 3.16516065e-09 3.09589079e-10] [ 1.94069850e-09 -3.16516065e-09 -3.09589079e-10] [-1.94069850e-09 -3.16516065e-09 3.09589079e-10] [-1.94069850e-09 3.16516065e-09 -3.09589079e-10] [ 3.09589079e-10 1.94069850e-09 3.16516065e-09] [-3.09589079e-10 1.94069850e-09 -3.16516065e-09] [ 3.09589079e-10 -1.94069850e-09 -3.16516065e-09] [-3.09589079e-10 -1.94069850e-09 3.16516065e-09] [ 3.16516065e-09 3.09589079e-10 1.94069850e-09] [-3.16516065e-09 -3.09589079e-10 1.94069850e-09] [-3.16516065e-09 3.09589079e-10 -1.94069850e-09] [ 3.16516065e-09 -3.09589079e-10 -1.94069850e-09] [ 1.94069850e-09 3.16516065e-09 3.09589079e-10] [ 1.94069850e-09 -3.16516065e-09 -3.09589079e-10] [-1.94069850e-09 -3.16516065e-09 3.09589079e-10] [-1.94069850e-09 3.16516065e-09 -3.09589079e-10] [ 3.09589079e-10 1.94069850e-09 3.16516065e-09] [-3.09589079e-10 1.94069850e-09 -3.16516065e-09] [ 3.09589079e-10 -1.94069850e-09 -3.16516065e-09] [-3.09589079e-10 -1.94069850e-09 3.16516065e-09] [-3.16516065e-09 -3.09589079e-10 -1.94069850e-09] [ 3.16516065e-09 3.09589079e-10 -1.94069850e-09] [ 3.16516065e-09 -3.09589079e-10 1.94069850e-09] [-3.16516065e-09 3.09589079e-10 1.94069850e-09] [-1.94069850e-09 -3.16516065e-09 -3.09589079e-10] [-1.94069850e-09 3.16516065e-09 3.09589079e-10] [ 1.94069850e-09 3.16516065e-09 -3.09589079e-10] [ 1.94069850e-09 -3.16516065e-09 3.09589079e-10] [-3.09589079e-10 -1.94069850e-09 -3.16516065e-09] [ 3.09589079e-10 -1.94069850e-09 3.16516065e-09] [-3.09589079e-10 1.94069850e-09 3.16516065e-09] [ 3.09589079e-10 1.94069850e-09 -3.16516065e-09] [-3.16516065e-09 -3.09589079e-10 -1.94069850e-09] [ 3.16516065e-09 3.09589079e-10 -1.94069850e-09] [ 3.16516065e-09 -3.09589079e-10 1.94069850e-09] [-3.16516065e-09 3.09589079e-10 1.94069850e-09] [-1.94069850e-09 -3.16516065e-09 -3.09589079e-10] [-1.94069850e-09 3.16516065e-09 3.09589079e-10] [ 1.94069850e-09 3.16516065e-09 -3.09589079e-10] [ 1.94069850e-09 -3.16516065e-09 3.09589079e-10] [-3.09589079e-10 -1.94069850e-09 -3.16516065e-09] [ 3.09589079e-10 -1.94069850e-09 3.16516065e-09] [-3.09589079e-10 1.94069850e-09 3.16516065e-09] [ 3.09589079e-10 1.94069850e-09 -3.16516065e-09] [-3.65791878e-09 -8.93255109e-10 5.04601489e-11] [ 3.65791878e-09 8.93255109e-10 5.04601489e-11] [ 3.65791878e-09 -8.93255109e-10 -5.04601489e-11] [-3.65791878e-09 8.93255109e-10 -5.04601489e-11] [ 5.04601489e-11 -3.65791878e-09 -8.93255109e-10] [ 5.04601489e-11 3.65791878e-09 8.93255109e-10] [-5.04601489e-11 3.65791878e-09 -8.93255109e-10] [-5.04601489e-11 -3.65791878e-09 8.93255109e-10] [-8.93255109e-10 5.04601489e-11 -3.65791878e-09] [ 8.93255109e-10 5.04601489e-11 3.65791878e-09] [-8.93255109e-10 -5.04601489e-11 3.65791878e-09] [ 8.93255109e-10 -5.04601489e-11 -3.65791878e-09] [-3.65791878e-09 -8.93255109e-10 5.04601489e-11] [ 3.65791878e-09 8.93255109e-10 5.04601489e-11] [ 3.65791878e-09 -8.93255109e-10 -5.04601489e-11] [-3.65791878e-09 8.93255109e-10 -5.04601489e-11] [ 5.04601489e-11 -3.65791878e-09 -8.93255109e-10] [ 5.04601489e-11 3.65791878e-09 8.93255109e-10] [-5.04601489e-11 3.65791878e-09 -8.93255109e-10] [-5.04601489e-11 -3.65791878e-09 8.93255109e-10] [-8.93255109e-10 5.04601489e-11 -3.65791878e-09] [ 8.93255109e-10 5.04601489e-11 3.65791878e-09] [-8.93255109e-10 -5.04601489e-11 3.65791878e-09] [ 8.93255109e-10 -5.04601489e-11 -3.65791878e-09] [ 3.65791878e-09 8.93255109e-10 -5.04601489e-11] [-3.65791878e-09 -8.93255109e-10 -5.04601489e-11] [-3.65791878e-09 8.93255109e-10 5.04601489e-11] [ 3.65791878e-09 -8.93255109e-10 5.04601489e-11] [-5.04601489e-11 3.65791878e-09 8.93255109e-10] [-5.04601489e-11 -3.65791878e-09 -8.93255109e-10] [ 5.04601489e-11 -3.65791878e-09 8.93255109e-10] [ 5.04601489e-11 3.65791878e-09 -8.93255109e-10] [ 8.93255109e-10 -5.04601489e-11 3.65791878e-09] [-8.93255109e-10 -5.04601489e-11 -3.65791878e-09] [ 8.93255109e-10 5.04601489e-11 -3.65791878e-09] [-8.93255109e-10 5.04601489e-11 3.65791878e-09] [ 3.65791878e-09 8.93255109e-10 -5.04601489e-11] [-3.65791878e-09 -8.93255109e-10 -5.04601489e-11] [-3.65791878e-09 8.93255109e-10 5.04601489e-11] [ 3.65791878e-09 -8.93255109e-10 5.04601489e-11] [-5.04601489e-11 3.65791878e-09 8.93255109e-10] [-5.04601489e-11 -3.65791878e-09 -8.93255109e-10] [ 5.04601489e-11 -3.65791878e-09 8.93255109e-10] [ 5.04601489e-11 3.65791878e-09 -8.93255109e-10] [ 8.93255109e-10 -5.04601489e-11 3.65791878e-09] [-8.93255109e-10 -5.04601489e-11 -3.65791878e-09] [ 8.93255109e-10 5.04601489e-11 -3.65791878e-09] [-8.93255109e-10 5.04601489e-11 3.65791878e-09]] stress = [-1.36114459e-11 -1.36114459e-11 -1.36114459e-11 0.00000000e+00 0.00000000e+00 1.11903021e-33] energy per atom = -8.830161806424428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0