element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 13:58:54 -728.373539 1.334048 BFGS: 1 13:58:54 -729.222011 0.765442 BFGS: 2 13:58:54 -729.553348 0.326329 BFGS: 3 13:58:54 -729.625372 0.184067 BFGS: 4 13:58:54 -729.659240 0.161226 BFGS: 5 13:58:54 -729.684276 0.148792 BFGS: 6 13:58:54 -729.727519 0.199556 BFGS: 7 13:58:54 -729.758858 0.153211 BFGS: 8 13:58:54 -729.774010 0.096924 BFGS: 9 13:58:54 -729.782948 0.095887 BFGS: 10 13:58:54 -729.795611 0.119637 BFGS: 11 13:58:54 -729.809914 0.138983 BFGS: 12 13:58:54 -729.820594 0.084739 BFGS: 13 13:58:54 -729.825284 0.067177 BFGS: 14 13:58:54 -729.827433 0.074286 BFGS: 15 13:58:55 -729.829088 0.078368 BFGS: 16 13:58:55 -729.830318 0.078620 BFGS: 17 13:58:55 -729.831176 0.076285 BFGS: 18 13:58:55 -729.832229 0.072579 BFGS: 19 13:58:55 -729.834248 0.066586 BFGS: 20 13:58:55 -729.837890 0.076997 BFGS: 21 13:58:55 -729.842792 0.077212 BFGS: 22 13:58:55 -729.846787 0.048610 BFGS: 23 13:58:55 -729.848663 0.052210 BFGS: 24 13:58:55 -729.849530 0.055278 BFGS: 25 13:58:55 -729.850506 0.056777 BFGS: 26 13:58:55 -729.852153 0.055352 BFGS: 27 13:58:55 -729.855006 0.062510 BFGS: 28 13:58:55 -729.858958 0.072049 BFGS: 29 13:58:55 -729.862979 0.074168 BFGS: 30 13:58:55 -729.866993 0.064980 BFGS: 31 13:58:55 -729.870535 0.056925 BFGS: 32 13:58:55 -729.872750 0.066218 BFGS: 33 13:58:55 -729.873031 0.067331 BFGS: 34 13:58:55 -729.873219 0.067070 BFGS: 35 13:58:55 -729.873425 0.066240 BFGS: 36 13:58:55 -729.873927 0.064080 BFGS: 37 13:58:55 -729.875077 0.059066 BFGS: 38 13:58:55 -729.877135 0.065329 BFGS: 39 13:58:55 -729.879105 0.071019 BFGS: 40 13:58:55 -729.881062 0.069799 BFGS: 41 13:58:55 -729.882930 0.063990 BFGS: 42 13:58:56 -729.884616 0.054901 BFGS: 43 13:58:56 -729.886026 0.043386 BFGS: 44 13:58:56 -729.887084 0.029992 BFGS: 45 13:58:56 -729.887726 0.014973 BFGS: 46 13:58:56 -729.887903 0.001154 BFGS: 47 13:58:56 -729.887904 0.000536 BFGS: 48 13:58:56 -729.887905 0.000016 BFGS: 49 13:58:56 -729.887905 0.000007 BFGS: 50 13:58:56 -729.887905 0.000001 BFGS: 51 13:58:56 -729.887905 0.000000 BFGS: 52 13:58:56 -729.887905 0.000000 Minimization converged after 52 steps. Maximum force component: 8.615060207318312e-09 eV/Angstrom Maximum stress component: 1.0821541327827285e-10 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', '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 = [[2.92101103e-01 2.50000000e-01 1.25000000e-01] [2.07898897e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.92101103e-01 3.75000000e-01] [7.50000000e-01 7.07898897e-01 8.75000000e-01] [7.07898897e-01 2.50000000e-01 1.25000000e-01] [7.92101103e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.07898897e-01 8.75000000e-01] [2.50000000e-01 7.92101103e-01 3.75000000e-01] [7.92101103e-01 7.50000000e-01 6.25000000e-01] [7.07898897e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.92101103e-01 8.75000000e-01] [2.50000000e-01 2.07898897e-01 3.75000000e-01] [2.07898897e-01 7.50000000e-01 6.25000000e-01] [2.92101103e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.07898897e-01 3.75000000e-01] [7.50000000e-01 2.92101103e-01 8.75000000e-01] [2.31682895e-01 2.31682895e-01 0.00000000e+00] [2.68317105e-01 2.68317105e-01 5.00000000e-01] [7.68317105e-01 7.31682895e-01 2.50000000e-01] [7.31682895e-01 7.68317105e-01 7.50000000e-01] [2.68317105e-01 2.31682895e-01 7.50000000e-01] [2.31682895e-01 2.68317105e-01 2.50000000e-01] [7.31682895e-01 7.31682895e-01 5.00000000e-01] [7.68317105e-01 7.68317105e-01 0.00000000e+00] [7.68317105e-01 2.68317105e-01 2.50000000e-01] [7.31682895e-01 2.31682895e-01 7.50000000e-01] [2.31682895e-01 7.68317105e-01 0.00000000e+00] [2.68317105e-01 7.31682895e-01 5.00000000e-01] [7.31682895e-01 2.68317105e-01 5.00000000e-01] [7.68317105e-01 2.31682895e-01 0.00000000e+00] [2.68317105e-01 7.68317105e-01 7.50000000e-01] [2.31682895e-01 7.31682895e-01 2.50000000e-01] [0.00000000e+00 8.05759941e-01 3.15467095e-01] [5.00000000e-01 6.94240059e-01 8.15467095e-01] [1.94240059e-01 5.00000000e-01 5.65467095e-01] [3.05759941e-01 0.00000000e+00 6.54670947e-02] [5.00000000e-01 8.05759941e-01 4.34532905e-01] [0.00000000e+00 6.94240059e-01 9.34532905e-01] [3.05759941e-01 5.00000000e-01 1.84532905e-01] [1.94240059e-01 3.57096851e-32 6.84532905e-01] [8.05759941e-01 2.49137338e-32 6.84532905e-01] [6.94240059e-01 5.00000000e-01 1.84532905e-01] [6.94240059e-01 0.00000000e+00 6.54670947e-02] [8.05759941e-01 5.00000000e-01 5.65467095e-01] [5.00000000e-01 3.05759941e-01 8.15467095e-01] [0.00000000e+00 1.94240059e-01 3.15467095e-01] [0.00000000e+00 3.05759941e-01 9.34532905e-01] [5.00000000e-01 1.94240059e-01 4.34532905e-01] [0.00000000e+00 1.98276929e-01 7.08344568e-01] [5.00000000e-01 3.01723071e-01 2.08344568e-01] [8.01723071e-01 5.00000000e-01 9.58344568e-01] [6.98276929e-01 0.00000000e+00 4.58344568e-01] [5.00000000e-01 1.98276929e-01 4.16554322e-02] [6.25981583e-33 3.01723071e-01 5.41655432e-01] [6.98276929e-01 5.00000000e-01 7.91655432e-01] [8.01723071e-01 0.00000000e+00 2.91655432e-01] [1.98276929e-01 0.00000000e+00 2.91655432e-01] [3.01723071e-01 5.00000000e-01 7.91655432e-01] [3.01723071e-01 0.00000000e+00 4.58344568e-01] [1.98276929e-01 5.00000000e-01 9.58344568e-01] [5.00000000e-01 6.98276929e-01 2.08344568e-01] [0.00000000e+00 8.01723071e-01 7.08344568e-01] [0.00000000e+00 6.98276929e-01 5.41655432e-01] [5.00000000e-01 8.01723071e-01 4.16554322e-02] [3.29108439e-01 1.68610447e-01 4.42440556e-01] [1.70891561e-01 3.31389553e-01 9.42440556e-01] [8.31389553e-01 8.29108439e-01 6.92440556e-01] [6.68610447e-01 6.70891561e-01 1.92440556e-01] [1.70891561e-01 1.68610447e-01 3.07559444e-01] [3.29108439e-01 3.31389553e-01 8.07559444e-01] [6.68610447e-01 8.29108439e-01 5.75594444e-02] [8.31389553e-01 6.70891561e-01 5.57559444e-01] [6.70891561e-01 3.31389553e-01 8.07559444e-01] [8.29108439e-01 1.68610447e-01 3.07559444e-01] [1.68610447e-01 6.70891561e-01 5.57559444e-01] [3.31389553e-01 8.29108439e-01 5.75594444e-02] [8.29108439e-01 3.31389553e-01 9.42440556e-01] [6.70891561e-01 1.68610447e-01 4.42440556e-01] [3.31389553e-01 6.70891561e-01 1.92440556e-01] [1.68610447e-01 8.29108439e-01 6.92440556e-01] [8.29108439e-01 6.68610447e-01 9.42440556e-01] [6.70891561e-01 8.31389553e-01 4.42440556e-01] [3.31389553e-01 3.29108439e-01 1.92440556e-01] [1.68610447e-01 1.70891561e-01 6.92440556e-01] [6.70891561e-01 6.68610447e-01 8.07559444e-01] [8.29108439e-01 8.31389553e-01 3.07559444e-01] [1.68610447e-01 3.29108439e-01 5.57559444e-01] [3.31389553e-01 1.70891561e-01 5.75594444e-02] [1.70891561e-01 8.31389553e-01 3.07559444e-01] [3.29108439e-01 6.68610447e-01 8.07559444e-01] [6.68610447e-01 1.70891561e-01 5.75594444e-02] [8.31389553e-01 3.29108439e-01 5.57559444e-01] [3.29108439e-01 8.31389553e-01 4.42440556e-01] [1.70891561e-01 6.68610447e-01 9.42440556e-01] [8.31389553e-01 1.70891561e-01 6.92440556e-01] [6.68610447e-01 3.29108439e-01 1.92440556e-01]] cellpar = Cell([[9.276473578459965, -9.735174275699313e-37, -3.427235041905642e-39], [-8.929583262002091e-37, 9.276473578459969, -3.0980468131985868e-18], [1.5637108128738767e-37, -7.001590146753823e-18, 20.553831799007284]]) forces = [[ 8.54027863e-09 1.82946184e-30 -4.05352859e-30] [-8.54027863e-09 8.95912410e-46 1.01338215e-30] [ 2.45833934e-30 8.54027863e-09 -2.85791308e-27] [-1.82946184e-30 -8.54027863e-09 2.84204732e-27] [-8.54027863e-09 1.82946184e-30 -4.05352859e-30] [ 8.54027863e-09 -1.37209638e-30 -6.08029288e-30] [-1.82946184e-30 -8.54027863e-09 2.84204732e-27] [ 1.82946184e-30 8.54027863e-09 -2.84407408e-27] [ 8.54027863e-09 9.14730918e-31 -1.11472036e-29] [-8.54027863e-09 1.82946184e-30 4.05352859e-30] [ 1.82946184e-30 8.54027863e-09 -2.84812761e-27] [-1.82946184e-30 -8.54027863e-09 2.84306070e-27] [-8.54027863e-09 1.82946184e-30 -3.04014644e-30] [ 8.54027863e-09 -1.82946184e-30 -8.10705718e-30] [-2.00097388e-30 -8.54027863e-09 2.84668671e-27] [ 1.82946184e-30 8.54027863e-09 -2.84407408e-27] [ 5.99689380e-10 5.99689380e-10 -2.02050578e-28] [-5.99689380e-10 -5.99689380e-10 1.98737293e-28] [-5.99689380e-10 5.99689380e-10 -2.00277159e-28] [ 5.99689380e-10 -5.99689380e-10 2.01163868e-28] [-5.99689380e-10 5.99689380e-10 -2.02303923e-28] [ 5.99689380e-10 -5.99689380e-10 2.00277159e-28] [ 5.99689380e-10 5.99689380e-10 -2.03317305e-28] [-5.99689380e-10 -5.99689380e-10 1.98503740e-28] [-5.99689380e-10 -5.99689380e-10 2.01290541e-28] [ 5.99689380e-10 5.99689380e-10 -1.99271694e-28] [ 5.99689380e-10 -5.99689380e-10 1.98503740e-28] [-5.99689380e-10 5.99689380e-10 -2.01607223e-28] [ 5.99689380e-10 -5.99689380e-10 2.01543887e-28] [-5.99689380e-10 5.99689380e-10 -2.00530504e-28] [-5.99689380e-10 -5.99689380e-10 2.00023813e-28] [ 5.99689380e-10 5.99689380e-10 -1.98250395e-28] [-5.48838551e-30 -6.99735999e-09 1.22405309e-09] [ 6.86048189e-31 6.99735999e-09 1.22405309e-09] [ 6.99735999e-09 -4.26116669e-28 1.22405309e-09] [-6.99735999e-09 -4.17884091e-28 1.22405309e-09] [ 4.57365459e-31 -6.99735999e-09 -1.22405309e-09] [-5.48838551e-30 6.99735999e-09 -1.22405309e-09] [-6.99735999e-09 4.05992589e-28 -1.22405309e-09] [ 6.99735999e-09 4.27946131e-28 -1.22405309e-09] [-6.99735999e-09 4.12395705e-28 -1.22405309e-09] [ 6.99735999e-09 4.18798822e-28 -1.22405309e-09] [ 6.99735999e-09 -4.15139898e-28 1.22405309e-09] [-6.99735999e-09 -4.17884091e-28 1.22405309e-09] [-2.28682730e-31 -6.99735999e-09 1.22405309e-09] [ 1.82946184e-30 6.99735999e-09 1.22405309e-09] [ 1.82946184e-30 -6.99735999e-09 -1.22405309e-09] [-1.21201847e-29 6.99735999e-09 -1.22405309e-09] [ 1.82946184e-30 8.61506021e-09 -2.18633004e-09] [ 4.24492317e-30 -8.61506021e-09 -2.18633004e-09] [-8.61506021e-09 7.37447753e-28 -2.18633004e-09] [ 8.61506021e-09 7.44994283e-28 -2.18633004e-09] [ 1.65794979e-30 8.61506021e-09 2.18633004e-09] [ 8.45923656e-46 -8.61506021e-09 2.18633004e-09] [ 8.61506021e-09 -7.50253986e-28 2.18633004e-09] [-8.61506021e-09 -7.41907066e-28 2.18633004e-09] [ 8.61506021e-09 -7.50482669e-28 2.18633004e-09] [-8.61506021e-09 -7.50253986e-28 2.18633004e-09] [-8.61506021e-09 7.42478773e-28 -2.18633004e-09] [ 8.61506021e-09 7.37447753e-28 -2.18633004e-09] [ 3.80542355e-30 8.61506021e-09 -2.18633004e-09] [ 1.82946184e-30 -8.61506021e-09 -2.18633004e-09] [ 1.82946184e-30 8.61506021e-09 2.18633004e-09] [-7.14633530e-31 -8.61506021e-09 2.18633004e-09] [-2.54057609e-09 1.73447411e-09 -2.47754275e-09] [ 2.54057609e-09 -1.73447411e-09 -2.47754275e-09] [-1.73447411e-09 -2.54057609e-09 -2.47754275e-09] [ 1.73447411e-09 2.54057609e-09 -2.47754275e-09] [ 2.54057609e-09 1.73447411e-09 2.47754275e-09] [-2.54057609e-09 -1.73447411e-09 2.47754275e-09] [ 1.73447411e-09 -2.54057609e-09 2.47754275e-09] [-1.73447411e-09 2.54057609e-09 2.47754275e-09] [ 2.54057609e-09 -1.73447411e-09 2.47754275e-09] [-2.54057609e-09 1.73447411e-09 2.47754275e-09] [ 1.73447411e-09 2.54057609e-09 2.47754275e-09] [-1.73447411e-09 -2.54057609e-09 2.47754275e-09] [-2.54057609e-09 -1.73447411e-09 -2.47754275e-09] [ 2.54057609e-09 1.73447411e-09 -2.47754275e-09] [-1.73447411e-09 2.54057609e-09 -2.47754275e-09] [ 1.73447411e-09 -2.54057609e-09 -2.47754275e-09] [-2.54057609e-09 1.73447411e-09 -2.47754275e-09] [ 2.54057609e-09 -1.73447411e-09 -2.47754275e-09] [-1.73447411e-09 -2.54057609e-09 -2.47754275e-09] [ 1.73447411e-09 2.54057609e-09 -2.47754275e-09] [ 2.54057609e-09 1.73447411e-09 2.47754275e-09] [-2.54057609e-09 -1.73447411e-09 2.47754275e-09] [ 1.73447411e-09 -2.54057609e-09 2.47754275e-09] [-1.73447411e-09 2.54057609e-09 2.47754275e-09] [ 2.54057609e-09 -1.73447411e-09 2.47754275e-09] [-2.54057609e-09 1.73447411e-09 2.47754275e-09] [ 1.73447411e-09 2.54057609e-09 2.47754275e-09] [-1.73447411e-09 -2.54057609e-09 2.47754275e-09] [-2.54057609e-09 -1.73447411e-09 -2.47754275e-09] [ 2.54057609e-09 1.73447411e-09 -2.47754275e-09] [-1.73447411e-09 2.54057609e-09 -2.47754275e-09] [ 1.73447411e-09 -2.54057609e-09 -2.47754275e-09]] stress = [2.02150272e-12 2.02150272e-12 1.08215413e-10 7.31379830e-27 3.23232301e-35 2.18132035e-51] energy per atom = -7.602999006579107 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 13:59:07 -722.373709 2.219350 BFGS: 1 13:59:07 -724.712451 0.799393 BFGS: 2 13:59:07 -725.024892 0.421490 BFGS: 3 13:59:07 -725.223838 0.301527 BFGS: 4 13:59:07 -725.270814 0.130324 BFGS: 5 13:59:07 -725.292664 0.116257 BFGS: 6 13:59:08 -725.299531 0.074345 BFGS: 7 13:59:08 -725.302285 0.061408 BFGS: 8 13:59:08 -725.303283 0.060391 BFGS: 9 13:59:08 -725.304345 0.058432 BFGS: 10 13:59:08 -725.304953 0.056701 BFGS: 11 13:59:08 -725.305307 0.055715 BFGS: 12 13:59:08 -725.305581 0.055399 BFGS: 13 13:59:08 -725.305995 0.055317 BFGS: 14 13:59:08 -725.306630 0.055192 BFGS: 15 13:59:09 -725.307457 0.054454 BFGS: 16 13:59:09 -725.308158 0.052697 BFGS: 17 13:59:09 -725.308547 0.050459 BFGS: 18 13:59:09 -725.308783 0.048201 BFGS: 19 13:59:09 -725.309100 0.044657 BFGS: 20 13:59:10 -725.309696 0.037512 BFGS: 21 13:59:10 -725.310629 0.035843 BFGS: 22 13:59:11 -725.311550 0.033286 BFGS: 23 13:59:11 -725.311992 0.018541 BFGS: 24 13:59:11 -725.312112 0.008143 BFGS: 25 13:59:11 -725.312175 0.009176 BFGS: 26 13:59:12 -725.312269 0.010670 BFGS: 27 13:59:12 -725.312359 0.007956 BFGS: 28 13:59:12 -725.312402 0.005289 BFGS: 29 13:59:12 -725.312410 0.005320 BFGS: 30 13:59:12 -725.312411 0.005370 BFGS: 31 13:59:13 -725.312414 0.005435 BFGS: 32 13:59:13 -725.312422 0.005533 BFGS: 33 13:59:13 -725.312441 0.005645 BFGS: 34 13:59:13 -725.312488 0.008060 BFGS: 35 13:59:13 -725.312596 0.012365 BFGS: 36 13:59:14 -725.312800 0.015784 BFGS: 37 13:59:14 -725.313056 0.014094 BFGS: 38 13:59:14 -725.313216 0.006696 BFGS: 39 13:59:15 -725.313252 0.001174 BFGS: 40 13:59:15 -725.313255 0.000039 BFGS: 41 13:59:15 -725.313255 0.000013 BFGS: 42 13:59:15 -725.313255 0.000001 BFGS: 43 13:59:15 -725.313255 0.000000 BFGS: 44 13:59:15 -725.313255 0.000000 BFGS: 45 13:59:16 -725.313255 0.000000 Minimization converged after 45 steps. Maximum force component: 6.841152216997853e-09 eV/Angstrom Maximum stress component: 3.642299068883735e-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', '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 = [[7.14834886e-01 2.50000000e-01 1.25000000e-01] [7.85165114e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.14834886e-01 3.75000000e-01] [7.50000000e-01 2.85165114e-01 8.75000000e-01] [2.85165114e-01 2.50000000e-01 1.25000000e-01] [2.14834886e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.85165114e-01 8.75000000e-01] [2.50000000e-01 2.14834886e-01 3.75000000e-01] [2.14834886e-01 7.50000000e-01 6.25000000e-01] [2.85165114e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.14834886e-01 8.75000000e-01] [2.50000000e-01 7.85165114e-01 3.75000000e-01] [7.85165114e-01 7.50000000e-01 6.25000000e-01] [7.14834886e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.85165114e-01 3.75000000e-01] [7.50000000e-01 7.14834886e-01 8.75000000e-01] [3.03115697e-01 3.03115697e-01 1.00168481e-32] [1.96884303e-01 1.96884303e-01 5.00000000e-01] [6.96884303e-01 8.03115697e-01 2.50000000e-01] [8.03115697e-01 6.96884303e-01 7.50000000e-01] [1.96884303e-01 3.03115697e-01 7.50000000e-01] [3.03115697e-01 1.96884303e-01 2.50000000e-01] [8.03115697e-01 8.03115697e-01 5.00000000e-01] [6.96884303e-01 6.96884303e-01 0.00000000e+00] [6.96884303e-01 1.96884303e-01 2.50000000e-01] [8.03115697e-01 3.03115697e-01 7.50000000e-01] [3.03115697e-01 6.96884303e-01 0.00000000e+00] [1.96884303e-01 8.03115697e-01 5.00000000e-01] [8.03115697e-01 1.96884303e-01 5.00000000e-01] [6.96884303e-01 3.03115697e-01 0.00000000e+00] [1.96884303e-01 6.96884303e-01 7.50000000e-01] [3.03115697e-01 8.03115697e-01 2.50000000e-01] [1.00000000e+00 3.52857866e-01 6.74699022e-01] [5.00000000e-01 1.47142134e-01 1.74699022e-01] [6.47142134e-01 5.00000000e-01 9.24699022e-01] [8.52857866e-01 5.98334876e-33 4.24699022e-01] [5.00000000e-01 3.52857866e-01 7.53009777e-02] [1.00000000e+00 1.47142134e-01 5.75300978e-01] [8.52857866e-01 5.00000000e-01 8.25300978e-01] [6.47142134e-01 5.23063081e-33 3.25300978e-01] [3.52857866e-01 1.54579516e-32 3.25300978e-01] [1.47142134e-01 5.00000000e-01 8.25300978e-01] [1.47142134e-01 2.16695861e-32 4.24699022e-01] [3.52857866e-01 5.00000000e-01 9.24699022e-01] [5.00000000e-01 8.52857866e-01 1.74699022e-01] [1.00000000e+00 6.47142134e-01 6.74699022e-01] [1.00000000e+00 8.52857866e-01 5.75300978e-01] [5.00000000e-01 6.47142134e-01 7.53009777e-02] [1.00000000e+00 7.11513511e-01 8.32547968e-01] [5.00000000e-01 7.88486489e-01 3.32547968e-01] [2.88486489e-01 5.00000000e-01 8.25479681e-02] [2.11513511e-01 0.00000000e+00 5.82547968e-01] [5.00000000e-01 7.11513511e-01 9.17452032e-01] [1.00000000e+00 7.88486489e-01 4.17452032e-01] [2.11513511e-01 5.00000000e-01 6.67452032e-01] [2.88486489e-01 3.56164468e-33 1.67452032e-01] [7.11513511e-01 1.22454324e-32 1.67452032e-01] [7.88486489e-01 5.00000000e-01 6.67452032e-01] [7.88486489e-01 0.00000000e+00 5.82547968e-01] [7.11513511e-01 5.00000000e-01 8.25479681e-02] [5.00000000e-01 2.11513511e-01 3.32547968e-01] [1.00000000e+00 2.88486489e-01 8.32547968e-01] [1.00000000e+00 2.11513511e-01 4.17452032e-01] [5.00000000e-01 2.88486489e-01 9.17452032e-01] [1.49822577e-01 8.39411666e-01 4.28443760e-01] [3.50177423e-01 6.60588334e-01 9.28443760e-01] [1.60588334e-01 6.49822577e-01 6.78443760e-01] [3.39411666e-01 8.50177423e-01 1.78443760e-01] [3.50177423e-01 8.39411666e-01 3.21556240e-01] [1.49822577e-01 6.60588334e-01 8.21556240e-01] [3.39411666e-01 6.49822577e-01 7.15562398e-02] [1.60588334e-01 8.50177423e-01 5.71556240e-01] [8.50177423e-01 6.60588334e-01 8.21556240e-01] [6.49822577e-01 8.39411666e-01 3.21556240e-01] [8.39411666e-01 8.50177423e-01 5.71556240e-01] [6.60588334e-01 6.49822577e-01 7.15562398e-02] [6.49822577e-01 6.60588334e-01 9.28443760e-01] [8.50177423e-01 8.39411666e-01 4.28443760e-01] [6.60588334e-01 8.50177423e-01 1.78443760e-01] [8.39411666e-01 6.49822577e-01 6.78443760e-01] [6.49822577e-01 3.39411666e-01 9.28443760e-01] [8.50177423e-01 1.60588334e-01 4.28443760e-01] [6.60588334e-01 1.49822577e-01 1.78443760e-01] [8.39411666e-01 3.50177423e-01 6.78443760e-01] [8.50177423e-01 3.39411666e-01 8.21556240e-01] [6.49822577e-01 1.60588334e-01 3.21556240e-01] [8.39411666e-01 1.49822577e-01 5.71556240e-01] [6.60588334e-01 3.50177423e-01 7.15562398e-02] [3.50177423e-01 1.60588334e-01 3.21556240e-01] [1.49822577e-01 3.39411666e-01 8.21556240e-01] [3.39411666e-01 3.50177423e-01 7.15562398e-02] [1.60588334e-01 1.49822577e-01 5.71556240e-01] [1.49822577e-01 1.60588334e-01 4.28443760e-01] [3.50177423e-01 3.39411666e-01 9.28443760e-01] [1.60588334e-01 3.50177423e-01 6.78443760e-01] [3.39411666e-01 1.49822577e-01 1.78443760e-01]] cellpar = Cell([[10.110603191599111, -1.8284910619501042e-38, 4.819024658214981e-41], [-4.65102273166315e-37, 10.110603191599107, -2.9206065617585016e-20], [7.201124144302292e-39, -5.974080937771819e-20, 20.890934462903296]]) forces = [[-5.34966667e-09 9.66302940e-48 4.12001037e-30] [ 5.34966667e-09 -4.98491224e-31 1.03000259e-30] [-1.83818639e-30 -5.34966667e-09 1.71271068e-29] [-9.96982448e-31 5.34966667e-09 -1.75133578e-29] [ 5.34966667e-09 -9.68070209e-48 2.06000518e-30] [-5.34966667e-09 2.99094734e-30 -3.60500907e-30] [ 4.98491224e-31 5.34966667e-09 -1.75133578e-29] [ 9.96982448e-31 -5.34966667e-09 2.11827420e-29] [-5.34966667e-09 9.66892030e-48 2.06000518e-30] [ 5.34966667e-09 -9.68070209e-48 2.06000518e-30] [-1.99396490e-30 -5.34966667e-09 2.16333681e-29] [-1.74471928e-30 5.34966667e-09 -1.74489826e-29] [ 5.34966667e-09 4.98491224e-31 3.09000778e-30] [-5.34966667e-09 9.96982448e-31 -6.18001555e-30] [ 1.02813815e-30 5.34966667e-09 -1.95733629e-29] [ 1.99396490e-30 -5.34966667e-09 1.95733629e-29] [-1.45955368e-09 -1.45955368e-09 2.15614490e-30] [ 1.45955368e-09 1.45955368e-09 -1.12614231e-30] [ 1.45955368e-09 -1.45955368e-09 6.27615527e-30] [-1.45955368e-09 1.45955368e-09 -3.18614749e-30] [ 1.45955368e-09 -1.45955368e-09 1.89864425e-30] [-1.45955368e-09 1.45955368e-09 -9.36616305e-30] [-1.45955368e-09 -1.45955368e-09 3.70114879e-30] [ 1.45955368e-09 1.45955368e-09 -2.15614490e-30] [ 1.45955368e-09 1.45955368e-09 -6.27615527e-30] [-1.45955368e-09 -1.45955368e-09 6.27615527e-30] [-1.45955368e-09 1.45955368e-09 -2.15614490e-30] [ 1.45955368e-09 -1.45955368e-09 6.79115657e-30] [-1.45955368e-09 1.45955368e-09 -4.21615009e-30] [ 1.45955368e-09 -1.45955368e-09 5.76115397e-30] [ 1.45955368e-09 1.45955368e-09 -5.76115397e-30] [-1.45955368e-09 -1.45955368e-09 8.33616045e-30] [-1.99396490e-30 -2.83497346e-10 -6.84115222e-09] [-1.99396490e-30 2.83497346e-10 -6.84115222e-09] [ 2.83497346e-10 2.62929484e-29 -6.84115222e-09] [-2.83497346e-10 2.08095449e-29 -6.84115222e-09] [-1.49547367e-30 -2.83497346e-10 6.84115222e-09] [ 9.96982448e-31 2.83497346e-10 6.84115222e-09] [-2.83497346e-10 -2.75391765e-29 6.84115222e-09] [ 2.83497346e-10 -2.77884221e-29 6.84115222e-09] [-2.83497346e-10 -1.24598169e-29 6.84115222e-09] [ 2.83497346e-10 -1.95633169e-29 6.84115222e-09] [ 2.83497346e-10 9.84273800e-30 -6.84115222e-09] [-2.83497346e-10 1.95633169e-29 -6.84115222e-09] [ 2.61707893e-30 -2.83497346e-10 -6.84115222e-09] [-2.99094734e-30 2.83497346e-10 -6.84115222e-09] [ 1.53994366e-47 -2.83497346e-10 6.84115222e-09] [ 4.98491224e-31 2.83497346e-10 6.84115222e-09] [-9.96982448e-31 -1.38794059e-09 1.50081142e-09] [-2.99094734e-30 1.38794059e-09 1.50081142e-09] [ 1.38794059e-09 -2.29783398e-30 1.50081142e-09] [-1.38794059e-09 -4.79029011e-30 1.50081142e-09] [-4.39295391e-30 -1.38794059e-09 -1.50081142e-09] [ 1.49547367e-30 1.38794059e-09 -1.50081142e-09] [-1.38794059e-09 2.29783398e-30 -1.50081142e-09] [ 1.38794059e-09 7.15812342e-30 -1.50081142e-09] [-1.38794059e-09 5.03953572e-30 -1.50081142e-09] [ 1.38794059e-09 1.22676585e-29 -1.50081142e-09] [ 1.38794059e-09 -7.53199184e-30 1.50081142e-09] [-1.38794059e-09 -7.28274623e-30 1.50081142e-09] [-1.24622806e-30 -1.38794059e-09 1.50081142e-09] [-3.98792979e-30 1.38794059e-09 1.50081142e-09] [ 3.48943857e-30 -1.38794059e-09 -1.50081142e-09] [ 2.11858770e-30 1.38794059e-09 -1.50081142e-09] [ 4.30690130e-09 -3.63644992e-09 8.62163110e-10] [-4.30690130e-09 3.63644992e-09 8.62163110e-10] [ 3.63644992e-09 4.30690130e-09 8.62163110e-10] [-3.63644992e-09 -4.30690130e-09 8.62163110e-10] [-4.30690130e-09 -3.63644992e-09 -8.62163110e-10] [ 4.30690130e-09 3.63644992e-09 -8.62163110e-10] [-3.63644992e-09 4.30690130e-09 -8.62163110e-10] [ 3.63644992e-09 -4.30690130e-09 -8.62163110e-10] [-4.30690130e-09 3.63644992e-09 -8.62163110e-10] [ 4.30690130e-09 -3.63644992e-09 -8.62163110e-10] [-3.63644992e-09 -4.30690130e-09 -8.62163110e-10] [ 3.63644992e-09 4.30690130e-09 -8.62163110e-10] [ 4.30690130e-09 3.63644992e-09 8.62163110e-10] [-4.30690130e-09 -3.63644992e-09 8.62163110e-10] [ 3.63644992e-09 -4.30690130e-09 8.62163110e-10] [-3.63644992e-09 4.30690130e-09 8.62163110e-10] [ 4.30690130e-09 -3.63644992e-09 8.62163110e-10] [-4.30690130e-09 3.63644992e-09 8.62163110e-10] [ 3.63644992e-09 4.30690130e-09 8.62163110e-10] [-3.63644992e-09 -4.30690130e-09 8.62163110e-10] [-4.30690130e-09 -3.63644992e-09 -8.62163110e-10] [ 4.30690130e-09 3.63644992e-09 -8.62163110e-10] [-3.63644992e-09 4.30690130e-09 -8.62163110e-10] [ 3.63644992e-09 -4.30690130e-09 -8.62163110e-10] [-4.30690130e-09 3.63644992e-09 -8.62163110e-10] [ 4.30690130e-09 -3.63644992e-09 -8.62163110e-10] [-3.63644992e-09 -4.30690130e-09 -8.62163110e-10] [ 3.63644992e-09 4.30690130e-09 -8.62163110e-10] [ 4.30690130e-09 3.63644992e-09 8.62163110e-10] [-4.30690130e-09 -3.63644992e-09 8.62163110e-10] [ 3.63644992e-09 -4.30690130e-09 8.62163110e-10] [-3.63644992e-09 4.30690130e-09 8.62163110e-10]] stress = [ 8.29253839e-12 8.29253839e-12 3.64229907e-11 -9.19900095e-28 4.66848012e-34 -1.17670889e-50] energy per atom = -7.5553464023424075 =============================================== 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