element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 13:45:23 -237.832984 0.2072 BFGS: 1 13:45:23 -237.831530 0.2302 BFGS: 2 13:45:23 -237.839915 0.0019 BFGS: 3 13:45:23 -237.839916 0.0002 BFGS: 4 13:45:23 -237.839916 0.0002 BFGS: 5 13:45:23 -237.839916 0.0000 Minimization converged after 5 steps. Maximum force component: 1.2072784253784152e-09 eV/Angstrom Maximum stress component: 7.762847513089177e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.83006252e-33 0.00000000e+00 4.05119048e-02] [1.00000000e+00 0.00000000e+00 4.59488095e-01] [6.66666667e-01 3.33333333e-01 3.73845238e-01] [6.66666667e-01 3.33333333e-01 7.92821429e-01] [3.33333333e-01 6.66666667e-01 7.07178571e-01] [3.33333333e-01 6.66666667e-01 1.26154762e-01] [0.00000000e+00 1.01119085e-16 9.59488095e-01] [3.88342398e-17 1.01119085e-16 5.40511905e-01] [6.66666667e-01 3.33333333e-01 2.92821429e-01] [6.66666667e-01 3.33333333e-01 8.73845238e-01] [3.33333333e-01 6.66666667e-01 6.26154762e-01] [3.33333333e-01 6.66666667e-01 2.07178571e-01] [9.51097288e-01 7.34301039e-01 2.75654693e-01] [2.65698961e-01 2.16796249e-01 2.75654693e-01] [7.83203751e-01 4.89027117e-02 2.75654693e-01] [7.34301039e-01 9.51097288e-01 2.24345307e-01] [2.16796249e-01 2.65698961e-01 2.24345307e-01] [4.89027117e-02 7.83203751e-01 2.24345307e-01] [6.17763955e-01 6.76343725e-02 6.08988026e-01] [9.32365628e-01 5.50129582e-01 6.08988026e-01] [4.49870418e-01 3.82236045e-01 6.08988026e-01] [4.00967706e-01 2.84430622e-01 5.57678640e-01] [8.83462916e-01 5.99032294e-01 5.57678640e-01] [7.15569378e-01 1.16537084e-01 5.57678640e-01] [2.84430622e-01 4.00967706e-01 9.42321360e-01] [5.99032294e-01 8.83462916e-01 9.42321360e-01] [1.16537084e-01 7.15569378e-01 9.42321360e-01] [6.76343725e-02 6.17763955e-01 8.91011974e-01] [5.50129582e-01 9.32365628e-01 8.91011974e-01] [3.82236045e-01 4.49870418e-01 8.91011974e-01] [4.89027117e-02 2.65698961e-01 7.24345307e-01] [7.34301039e-01 7.83203751e-01 7.24345307e-01] [2.16796249e-01 9.51097288e-01 7.24345307e-01] [2.65698961e-01 4.89027117e-02 7.75654693e-01] [7.83203751e-01 7.34301039e-01 7.75654693e-01] [9.51097288e-01 2.16796249e-01 7.75654693e-01] [7.15569378e-01 5.99032294e-01 5.76786405e-02] [4.00967706e-01 1.16537084e-01 5.76786405e-02] [8.83462916e-01 2.84430622e-01 5.76786405e-02] [9.32365628e-01 3.82236045e-01 1.08988026e-01] [4.49870418e-01 6.76343725e-02 1.08988026e-01] [6.17763955e-01 5.50129582e-01 1.08988026e-01] [3.82236045e-01 9.32365628e-01 3.91011974e-01] [6.76343725e-02 4.49870418e-01 3.91011974e-01] [5.50129582e-01 6.17763955e-01 3.91011974e-01] [5.99032294e-01 7.15569378e-01 4.42321360e-01] [1.16537084e-01 4.00967706e-01 4.42321360e-01] [2.84430622e-01 8.83462916e-01 4.42321360e-01]] cellpar = Cell([[10.142262432110098, -1.0081417776220179e-20, -3.7628692758204384e-36], [-5.071131216055049, 8.783456918055888, -6.240209177201147e-36], [-5.0827927713151334e-36, 5.413096585082891e-31, 13.699677888358357]]) forces = [[-4.44490796e-31 7.69880642e-31 -1.20727843e-09] [ 8.88981591e-31 7.01091646e-41 1.20727843e-09] [-4.44490796e-31 7.69880642e-31 -1.20727843e-09] [ 8.88981591e-31 6.45075456e-41 1.20727843e-09] [-4.44490796e-31 7.69880642e-31 -1.20727843e-09] [ 8.88981591e-31 5.89059267e-41 1.20727843e-09] [ 4.44490796e-31 -7.69880642e-31 1.20727843e-09] [-8.88981591e-31 -7.01091646e-41 -1.20727843e-09] [ 4.44490796e-31 -7.69880642e-31 1.20727843e-09] [-8.88981591e-31 -6.45075456e-41 -1.20727843e-09] [ 4.44490796e-31 -7.69880642e-31 1.20727843e-09] [-8.88981591e-31 -5.89059267e-41 -1.20727843e-09] [ 1.19780355e-10 6.91552200e-11 -1.13178405e-10] [-1.19780355e-10 6.91552200e-11 -1.13178405e-10] [ 1.14222185e-26 -1.38310440e-10 -1.13178405e-10] [-1.14222185e-26 1.38310440e-10 1.13178405e-10] [ 1.19780355e-10 -6.91552200e-11 1.13178405e-10] [-1.19780355e-10 -6.91552200e-11 1.13178405e-10] [ 1.19780355e-10 6.91552200e-11 -1.13178405e-10] [-1.19780355e-10 6.91552200e-11 -1.13178405e-10] [-4.37375814e-26 -1.38310440e-10 -1.13178405e-10] [ 4.37375814e-26 1.38310440e-10 1.13178405e-10] [ 1.19780355e-10 -6.91552200e-11 1.13178405e-10] [-1.19780355e-10 -6.91552200e-11 1.13178405e-10] [ 1.19780355e-10 6.91552200e-11 -1.13178405e-10] [-1.19780355e-10 6.91552200e-11 -1.13178405e-10] [-3.08128844e-26 -1.38310440e-10 -1.13178405e-10] [ 3.08128844e-26 1.38310440e-10 1.13178405e-10] [ 1.19780355e-10 -6.91552200e-11 1.13178405e-10] [-1.19780355e-10 -6.91552200e-11 1.13178405e-10] [-1.19780355e-10 -6.91552200e-11 1.13178405e-10] [ 1.19780355e-10 -6.91552200e-11 1.13178405e-10] [ 1.50247860e-27 1.38310440e-10 1.13178405e-10] [-1.50247860e-27 -1.38310440e-10 -1.13178405e-10] [-1.19780355e-10 6.91552200e-11 -1.13178405e-10] [ 1.19780355e-10 6.91552200e-11 -1.13178405e-10] [-1.19780355e-10 -6.91552200e-11 1.13178405e-10] [ 1.19780355e-10 -6.91552200e-11 1.13178405e-10] [ 5.32012669e-26 1.38310440e-10 1.13178405e-10] [-5.32012669e-26 -1.38310440e-10 -1.13178405e-10] [-1.19780355e-10 6.91552200e-11 -1.13178405e-10] [ 1.19780355e-10 6.91552200e-11 -1.13178405e-10] [-1.19780355e-10 -6.91552200e-11 1.13178405e-10] [ 1.19780355e-10 -6.91552200e-11 1.13178405e-10] [ 3.08128844e-26 1.38310440e-10 1.13178405e-10] [-3.08128844e-26 -1.38310440e-10 -1.13178405e-10] [-1.19780355e-10 6.91552200e-11 -1.13178405e-10] [ 1.19780355e-10 6.91552200e-11 -1.13178405e-10]] stress = [ 8.76199299e-13 8.76199299e-13 7.76284751e-12 -4.37052233e-33 3.23115879e-43 1.72332507e-29] energy per atom = -4.954998248209897 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 13:45:39 -237.828925 0.2582 BFGS: 1 13:45:39 -237.826680 0.2877 BFGS: 2 13:45:39 -237.839915 0.0030 BFGS: 3 13:45:39 -237.839916 0.0003 BFGS: 4 13:45:39 -237.839916 0.0003 BFGS: 5 13:45:40 -237.839916 0.0000 Minimization converged after 5 steps. Maximum force component: 1.197420829157636e-09 eV/Angstrom Maximum stress component: 4.044833148234059e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[4.32995099e-18 8.65990197e-18 9.58694423e-01] [4.04180308e-17 9.58354518e-17 5.41305577e-01] [6.66666667e-01 3.33333333e-01 2.92027757e-01] [6.66666667e-01 3.33333333e-01 8.74638910e-01] [3.33333333e-01 6.66666667e-01 6.25361090e-01] [3.33333333e-01 6.66666667e-01 2.07972243e-01] [1.79897864e-16 3.04826159e-16 4.13055766e-02] [1.43809785e-16 2.17650610e-16 4.58694423e-01] [6.66666667e-01 3.33333333e-01 3.74638910e-01] [6.66666667e-01 3.33333333e-01 7.92027757e-01] [3.33333333e-01 6.66666667e-01 7.07972243e-01] [3.33333333e-01 6.66666667e-01 1.25361090e-01] [7.33691373e-01 9.50277475e-01 7.23226454e-01] [4.97225248e-02 7.83413897e-01 7.23226454e-01] [2.16586103e-01 2.66308627e-01 7.23226454e-01] [9.50277475e-01 7.33691373e-01 7.76773546e-01] [7.83413897e-01 4.97225248e-02 7.76773546e-01] [2.66308627e-01 2.16586103e-01 7.76773546e-01] [4.00358039e-01 2.83610809e-01 5.65597878e-02] [7.16389191e-01 1.16747231e-01 5.65597878e-02] [8.83252769e-01 5.99641961e-01 5.65597878e-02] [6.16944142e-01 6.70247059e-02 1.10106879e-01] [4.50080564e-01 3.83055858e-01 1.10106879e-01] [9.32975294e-01 5.49919436e-01 1.10106879e-01] [6.70247059e-02 6.16944142e-01 3.89893121e-01] [3.83055858e-01 4.50080564e-01 3.89893121e-01] [5.49919436e-01 9.32975294e-01 3.89893121e-01] [2.83610809e-01 4.00358039e-01 4.43440212e-01] [1.16747231e-01 7.16389191e-01 4.43440212e-01] [5.99641961e-01 8.83252769e-01 4.43440212e-01] [2.66308627e-01 4.97225248e-02 2.76773546e-01] [9.50277475e-01 2.16586103e-01 2.76773546e-01] [7.83413897e-01 7.33691373e-01 2.76773546e-01] [4.97225248e-02 2.66308627e-01 2.23226454e-01] [2.16586103e-01 9.50277475e-01 2.23226454e-01] [7.33691373e-01 7.83413897e-01 2.23226454e-01] [9.32975294e-01 3.83055858e-01 6.10106879e-01] [6.16944142e-01 5.49919436e-01 6.10106879e-01] [4.50080564e-01 6.70247059e-02 6.10106879e-01] [7.16389191e-01 5.99641961e-01 5.56559788e-01] [8.83252769e-01 2.83610809e-01 5.56559788e-01] [4.00358039e-01 1.16747231e-01 5.56559788e-01] [5.99641961e-01 7.16389191e-01 9.43440212e-01] [2.83610809e-01 8.83252769e-01 9.43440212e-01] [1.16747231e-01 4.00358039e-01 9.43440212e-01] [3.83055858e-01 9.32975294e-01 8.89893121e-01] [5.49919436e-01 6.16944142e-01 8.89893121e-01] [6.70247059e-02 4.50080564e-01 8.89893121e-01]] cellpar = Cell([[9.814556006681993, 2.317529004709733e-20, 7.784945536194534e-21], [-4.907278003340996, 8.499654828651758, 1.3336736926351375e-20], [8.881850964146002e-16, 1.776376113506946e-15, 13.436443527821035]]) forces = [[ 7.91527410e-26 1.58306010e-25 1.19742083e-09] [-7.91527410e-26 -1.58306010e-25 -1.19742083e-09] [ 7.91527410e-26 1.58306010e-25 1.19742083e-09] [-7.91527410e-26 -1.58306010e-25 -1.19742083e-09] [ 7.91527410e-26 1.58306010e-25 1.19742083e-09] [-7.91527410e-26 -1.58306010e-25 -1.19742083e-09] [-7.91527410e-26 -1.58306010e-25 -1.19742083e-09] [ 7.91527410e-26 1.58306010e-25 1.19742083e-09] [-7.91527410e-26 -1.58306010e-25 -1.19742083e-09] [ 7.91527410e-26 1.58306010e-25 1.19742083e-09] [-7.91527410e-26 -1.58306010e-25 -1.19742083e-09] [ 7.91527410e-26 1.58306010e-25 1.19742083e-09] [-3.07176450e-25 -5.95963761e-10 -5.07288828e-10] [ 5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 3.07176450e-25 5.95963761e-10 5.07288828e-10] [ 5.16119757e-10 -2.97981880e-10 5.07288828e-10] [-1.80326287e-25 -5.95963761e-10 -5.07288828e-10] [ 5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 1.80326287e-25 5.95963761e-10 5.07288828e-10] [ 5.16119757e-10 -2.97981880e-10 5.07288828e-10] [-8.86550036e-26 -5.95963761e-10 -5.07288828e-10] [ 5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 8.86550036e-26 5.95963761e-10 5.07288828e-10] [ 5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 1.80326287e-25 5.95963761e-10 5.07288828e-10] [-5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-1.80326287e-25 -5.95963761e-10 -5.07288828e-10] [-5.16119757e-10 2.97981880e-10 -5.07288828e-10] [ 1.40353792e-25 5.95963761e-10 5.07288828e-10] [-5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-1.40353792e-25 -5.95963761e-10 -5.07288828e-10] [-5.16119757e-10 2.97981880e-10 -5.07288828e-10] [ 8.86550036e-26 5.95963761e-10 5.07288828e-10] [-5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 5.16119757e-10 -2.97981880e-10 5.07288828e-10] [ 5.16119757e-10 2.97981880e-10 -5.07288828e-10] [-8.86550036e-26 -5.95963761e-10 -5.07288828e-10] [-5.16119757e-10 2.97981880e-10 -5.07288828e-10]] stress = [-4.04483315e-12 -4.04483315e-12 1.25515998e-12 3.80192512e-28 2.13834320e-28 1.23166869e-27] energy per atom = -4.954998248209884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1