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 17:19:42 -1264.298961 2.825220 BFGS: 1 17:19:42 -1269.746071 1.290117 BFGS: 2 17:19:42 -1270.995721 0.555915 BFGS: 3 17:19:43 -1271.122563 0.482123 BFGS: 4 17:19:43 -1271.365875 0.230887 BFGS: 5 17:19:43 -1271.411575 0.160655 BFGS: 6 17:19:44 -1271.452864 0.115699 BFGS: 7 17:19:45 -1271.477780 0.103442 BFGS: 8 17:19:45 -1271.490607 0.094861 BFGS: 9 17:19:46 -1271.493231 0.092551 BFGS: 10 17:19:47 -1271.493981 0.091804 BFGS: 11 17:19:48 -1271.495021 0.090225 BFGS: 12 17:19:48 -1271.497274 0.085961 BFGS: 13 17:19:49 -1271.501853 0.084480 BFGS: 14 17:19:50 -1271.509265 0.113759 BFGS: 15 17:19:52 -1271.516962 0.121793 BFGS: 16 17:19:53 -1271.524852 0.114742 BFGS: 17 17:19:54 -1271.532270 0.095736 BFGS: 18 17:19:55 -1271.538311 0.065820 BFGS: 19 17:19:57 -1271.541796 0.023220 BFGS: 20 17:19:58 -1271.542277 0.011371 BFGS: 21 17:20:00 -1271.542624 0.013515 BFGS: 22 17:20:01 -1271.542922 0.012333 BFGS: 23 17:20:02 -1271.543153 0.007711 BFGS: 24 17:20:02 -1271.543272 0.004213 BFGS: 25 17:20:03 -1271.543298 0.001341 BFGS: 26 17:20:04 -1271.543300 0.000229 BFGS: 27 17:20:06 -1271.543300 0.000067 BFGS: 28 17:20:06 -1271.543300 0.000013 BFGS: 29 17:20:08 -1271.543300 0.000002 BFGS: 30 17:20:10 -1271.543300 0.000001 BFGS: 31 17:20:14 -1271.543300 0.000000 BFGS: 32 17:20:14 -1271.543300 0.000000 Minimization converged after 32 steps. Maximum force component: 3.65792131139112e-09 eV/Angstrom Maximum stress component: 1.3611749136460668e-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 9.66016354e-34 2.50000000e-01] [5.03544816e-01 0.00000000e+00 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 4.49823439e-34] [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] [7.34772597e-17 2.50000000e-01 9.96455184e-01] [0.00000000e+00 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 5.99107873e-34 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 0.00000000e+00] [2.50000000e-01 4.96455184e-01 8.68237760e-34] [7.50000000e-01 9.96455184e-01 5.00000000e-01] [2.50000000e-01 5.03544816e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 3.54481560e-03] [7.34772597e-17 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 3.84735508e-35 2.50000000e-01] [7.75304834e-01 0.00000000e+00 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 0.00000000e+00] [7.50000000e-01 7.75304834e-01 0.00000000e+00] [2.50000000e-01 2.75304834e-01 5.00000000e-01] [7.50000000e-01 2.24695166e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 7.24695166e-01] [7.34772597e-17 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 6.95026471e-34 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 5.00327359e-35] [2.50000000e-01 2.24695166e-01 2.71836631e-34] [7.50000000e-01 7.24695166e-01 5.00000000e-01] [2.50000000e-01 7.75304834e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.75304834e-01] [5.17935356e-34 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, -6.720963901431399e-38, 0.0], [5.2252894551619964e-37, 12.118774144478339, 0.0], [0.0, 0.0, 12.118774144478342]]) forces = [[ 2.07842144e-09 2.98750848e-31 1.69292147e-30] [-2.07842144e-09 4.97918080e-32 -9.02476521e-32] [-2.07842144e-09 -1.99167232e-31 7.96668928e-31] [ 2.07842144e-09 -1.15267396e-47 2.48959040e-31] [ 8.96159420e-47 2.07842144e-09 0.00000000e+00] [-8.46460737e-31 -2.07842144e-09 -3.98334464e-31] [ 7.96668928e-31 -2.07842144e-09 -1.99167232e-31] [-3.98334464e-31 2.07842144e-09 -3.98334464e-31] [ 4.29377768e-69 9.95836161e-32 2.07842144e-09] [-3.98334464e-31 -8.09116880e-31 -2.07842144e-09] [-2.48959040e-31 7.96668928e-31 -2.07842144e-09] [ 4.35678320e-32 -6.47293504e-31 2.07842144e-09] [-2.07842144e-09 -1.99167232e-31 1.39417062e-30] [ 2.07842144e-09 -2.73854944e-31 2.98750848e-31] [ 2.07842144e-09 -9.95836161e-32 -5.97501696e-31] [-2.07842144e-09 1.99167232e-31 7.96668928e-31] [ 5.72605792e-31 -2.07842144e-09 0.00000000e+00] [ 2.48959040e-31 2.07842144e-09 -3.98334464e-31] [-5.47709888e-31 2.07842144e-09 -1.99167232e-31] [ 3.98334464e-31 -2.07842144e-09 0.00000000e+00] [-1.99167232e-31 1.39417062e-30 -2.07842144e-09] [-3.98334464e-31 2.73854944e-31 2.07842144e-09] [-1.99167232e-31 -5.97501696e-31 2.07842144e-09] [ 3.64971103e-68 8.46460737e-31 -2.07842144e-09] [ 1.61502366e-09 -1.19500339e-30 5.97501696e-31] [-1.61502366e-09 -9.95836161e-31 -9.95836161e-32] [-1.61502366e-09 -7.96668928e-31 3.48542656e-31] [ 1.61502366e-09 -1.89208871e-30 -3.98334464e-31] [ 7.96668928e-31 1.61502366e-09 3.98334464e-31] [-6.96354761e-47 -1.61502366e-09 -1.19500339e-30] [ 3.98334464e-31 -1.61502366e-09 -1.19500339e-30] [ 3.98334464e-31 1.61502366e-09 -2.39000679e-30] [ 1.99167232e-31 6.97085312e-31 1.61502366e-09] [-1.19500339e-30 6.62738208e-69 -1.61502366e-09] [-2.68875763e-30 1.99167232e-31 -1.61502366e-09] [-2.19083955e-30 -5.97501696e-31 1.61502366e-09] [-1.61502366e-09 2.27175124e-30 -9.95836161e-32] [ 1.61502366e-09 3.38584295e-30 1.99167232e-31] [ 1.61502366e-09 -3.98334464e-31 -3.98334464e-31] [-1.61502366e-09 -7.96668928e-31 3.98334464e-31] [ 1.59333786e-30 -1.61502366e-09 2.78834125e-30] [ 3.98334464e-31 1.61502366e-09 1.99167232e-30] [-3.98334464e-31 1.61502366e-09 -7.96668928e-31] [-1.19500339e-30 -1.61502366e-09 -2.39000679e-30] [ 2.75099739e-30 1.47197032e-30 -1.61502366e-09] [ 1.99167232e-30 3.98334464e-31 1.61502366e-09] [-5.97501696e-31 -3.98334464e-31 1.61502366e-09] [-6.47293504e-31 -9.95836161e-31 -1.61502366e-09] [ 3.16513943e-09 3.09599775e-10 1.94071322e-09] [-3.16513943e-09 -3.09599775e-10 1.94071322e-09] [-3.16513943e-09 3.09599775e-10 -1.94071322e-09] [ 3.16513943e-09 -3.09599775e-10 -1.94071322e-09] [ 1.94071322e-09 3.16513943e-09 3.09599775e-10] [ 1.94071322e-09 -3.16513943e-09 -3.09599775e-10] [-1.94071322e-09 -3.16513943e-09 3.09599775e-10] [-1.94071322e-09 3.16513943e-09 -3.09599775e-10] [ 3.09599775e-10 1.94071322e-09 3.16513943e-09] [-3.09599775e-10 1.94071322e-09 -3.16513943e-09] [ 3.09599775e-10 -1.94071322e-09 -3.16513943e-09] [-3.09599775e-10 -1.94071322e-09 3.16513943e-09] [ 3.16513943e-09 3.09599775e-10 1.94071322e-09] [-3.16513943e-09 -3.09599775e-10 1.94071322e-09] [-3.16513943e-09 3.09599775e-10 -1.94071322e-09] [ 3.16513943e-09 -3.09599775e-10 -1.94071322e-09] [ 1.94071322e-09 3.16513943e-09 3.09599775e-10] [ 1.94071322e-09 -3.16513943e-09 -3.09599775e-10] [-1.94071322e-09 -3.16513943e-09 3.09599775e-10] [-1.94071322e-09 3.16513943e-09 -3.09599775e-10] [ 3.09599775e-10 1.94071322e-09 3.16513943e-09] [-3.09599775e-10 1.94071322e-09 -3.16513943e-09] [ 3.09599775e-10 -1.94071322e-09 -3.16513943e-09] [-3.09599775e-10 -1.94071322e-09 3.16513943e-09] [-3.16513943e-09 -3.09599775e-10 -1.94071322e-09] [ 3.16513943e-09 3.09599775e-10 -1.94071322e-09] [ 3.16513943e-09 -3.09599775e-10 1.94071322e-09] [-3.16513943e-09 3.09599775e-10 1.94071322e-09] [-1.94071322e-09 -3.16513943e-09 -3.09599775e-10] [-1.94071322e-09 3.16513943e-09 3.09599775e-10] [ 1.94071322e-09 3.16513943e-09 -3.09599775e-10] [ 1.94071322e-09 -3.16513943e-09 3.09599775e-10] [-3.09599775e-10 -1.94071322e-09 -3.16513943e-09] [ 3.09599775e-10 -1.94071322e-09 3.16513943e-09] [-3.09599775e-10 1.94071322e-09 3.16513943e-09] [ 3.09599775e-10 1.94071322e-09 -3.16513943e-09] [-3.16513943e-09 -3.09599775e-10 -1.94071322e-09] [ 3.16513943e-09 3.09599775e-10 -1.94071322e-09] [ 3.16513943e-09 -3.09599775e-10 1.94071322e-09] [-3.16513943e-09 3.09599775e-10 1.94071322e-09] [-1.94071322e-09 -3.16513943e-09 -3.09599775e-10] [-1.94071322e-09 3.16513943e-09 3.09599775e-10] [ 1.94071322e-09 3.16513943e-09 -3.09599775e-10] [ 1.94071322e-09 -3.16513943e-09 3.09599775e-10] [-3.09599775e-10 -1.94071322e-09 -3.16513943e-09] [ 3.09599775e-10 -1.94071322e-09 3.16513943e-09] [-3.09599775e-10 1.94071322e-09 3.16513943e-09] [ 3.09599775e-10 1.94071322e-09 -3.16513943e-09] [-3.65792131e-09 -8.93257134e-10 5.04554282e-11] [ 3.65792131e-09 8.93257134e-10 5.04554282e-11] [ 3.65792131e-09 -8.93257134e-10 -5.04554282e-11] [-3.65792131e-09 8.93257134e-10 -5.04554282e-11] [ 5.04554282e-11 -3.65792131e-09 -8.93257134e-10] [ 5.04554282e-11 3.65792131e-09 8.93257134e-10] [-5.04554282e-11 3.65792131e-09 -8.93257134e-10] [-5.04554282e-11 -3.65792131e-09 8.93257134e-10] [-8.93257134e-10 5.04554282e-11 -3.65792131e-09] [ 8.93257134e-10 5.04554282e-11 3.65792131e-09] [-8.93257134e-10 -5.04554282e-11 3.65792131e-09] [ 8.93257134e-10 -5.04554282e-11 -3.65792131e-09] [-3.65792131e-09 -8.93257134e-10 5.04554282e-11] [ 3.65792131e-09 8.93257134e-10 5.04554282e-11] [ 3.65792131e-09 -8.93257134e-10 -5.04554282e-11] [-3.65792131e-09 8.93257134e-10 -5.04554282e-11] [ 5.04554282e-11 -3.65792131e-09 -8.93257134e-10] [ 5.04554282e-11 3.65792131e-09 8.93257134e-10] [-5.04554282e-11 3.65792131e-09 -8.93257134e-10] [-5.04554282e-11 -3.65792131e-09 8.93257134e-10] [-8.93257134e-10 5.04554282e-11 -3.65792131e-09] [ 8.93257134e-10 5.04554282e-11 3.65792131e-09] [-8.93257134e-10 -5.04554282e-11 3.65792131e-09] [ 8.93257134e-10 -5.04554282e-11 -3.65792131e-09] [ 3.65792131e-09 8.93257134e-10 -5.04554282e-11] [-3.65792131e-09 -8.93257134e-10 -5.04554282e-11] [-3.65792131e-09 8.93257134e-10 5.04554282e-11] [ 3.65792131e-09 -8.93257134e-10 5.04554282e-11] [-5.04554282e-11 3.65792131e-09 8.93257134e-10] [-5.04554282e-11 -3.65792131e-09 -8.93257134e-10] [ 5.04554282e-11 -3.65792131e-09 8.93257134e-10] [ 5.04554282e-11 3.65792131e-09 -8.93257134e-10] [ 8.93257134e-10 -5.04554282e-11 3.65792131e-09] [-8.93257134e-10 -5.04554282e-11 -3.65792131e-09] [ 8.93257134e-10 5.04554282e-11 -3.65792131e-09] [-8.93257134e-10 5.04554282e-11 3.65792131e-09] [ 3.65792131e-09 8.93257134e-10 -5.04554282e-11] [-3.65792131e-09 -8.93257134e-10 -5.04554282e-11] [-3.65792131e-09 8.93257134e-10 5.04554282e-11] [ 3.65792131e-09 -8.93257134e-10 5.04554282e-11] [-5.04554282e-11 3.65792131e-09 8.93257134e-10] [-5.04554282e-11 -3.65792131e-09 -8.93257134e-10] [ 5.04554282e-11 -3.65792131e-09 8.93257134e-10] [ 5.04554282e-11 3.65792131e-09 -8.93257134e-10] [ 8.93257134e-10 -5.04554282e-11 3.65792131e-09] [-8.93257134e-10 -5.04554282e-11 -3.65792131e-09] [ 8.93257134e-10 5.04554282e-11 -3.65792131e-09] [-8.93257134e-10 5.04554282e-11 3.65792131e-09]] stress = [-1.36117491e-11 -1.36117491e-11 -1.36117491e-11 0.00000000e+00 0.00000000e+00 8.95224172e-34] energy per atom = -8.83016180642445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0