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 16:16:01 -728.373539 1.334048 BFGS: 1 16:16:01 -729.222011 0.765442 BFGS: 2 16:16:02 -729.553348 0.326329 BFGS: 3 16:16:02 -729.625372 0.184067 BFGS: 4 16:16:02 -729.659240 0.161226 BFGS: 5 16:16:02 -729.684276 0.148792 BFGS: 6 16:16:03 -729.727519 0.199556 BFGS: 7 16:16:03 -729.758858 0.153211 BFGS: 8 16:16:03 -729.774010 0.096924 BFGS: 9 16:16:03 -729.782948 0.095887 BFGS: 10 16:16:03 -729.795611 0.119637 BFGS: 11 16:16:04 -729.809914 0.138983 BFGS: 12 16:16:04 -729.820594 0.084739 BFGS: 13 16:16:04 -729.825284 0.067177 BFGS: 14 16:16:04 -729.827433 0.074286 BFGS: 15 16:16:04 -729.829088 0.078368 BFGS: 16 16:16:04 -729.830318 0.078620 BFGS: 17 16:16:05 -729.831176 0.076285 BFGS: 18 16:16:05 -729.832229 0.072579 BFGS: 19 16:16:05 -729.834248 0.066586 BFGS: 20 16:16:06 -729.837890 0.076997 BFGS: 21 16:16:06 -729.842792 0.077212 BFGS: 22 16:16:06 -729.846787 0.048610 BFGS: 23 16:16:07 -729.848663 0.052210 BFGS: 24 16:16:07 -729.849530 0.055278 BFGS: 25 16:16:08 -729.850506 0.056777 BFGS: 26 16:16:08 -729.852153 0.055352 BFGS: 27 16:16:08 -729.855006 0.062510 BFGS: 28 16:16:08 -729.858958 0.072049 BFGS: 29 16:16:09 -729.862979 0.074168 BFGS: 30 16:16:09 -729.866993 0.064980 BFGS: 31 16:16:09 -729.870535 0.056925 BFGS: 32 16:16:10 -729.872750 0.066218 BFGS: 33 16:16:10 -729.873031 0.067331 BFGS: 34 16:16:11 -729.873219 0.067070 BFGS: 35 16:16:11 -729.873425 0.066240 BFGS: 36 16:16:11 -729.873927 0.064080 BFGS: 37 16:16:12 -729.875077 0.059066 BFGS: 38 16:16:12 -729.877135 0.065329 BFGS: 39 16:16:13 -729.879105 0.071019 BFGS: 40 16:16:13 -729.881062 0.069799 BFGS: 41 16:16:14 -729.882930 0.063990 BFGS: 42 16:16:14 -729.884616 0.054901 BFGS: 43 16:16:15 -729.886026 0.043386 BFGS: 44 16:16:15 -729.887084 0.029992 BFGS: 45 16:16:16 -729.887726 0.014973 BFGS: 46 16:16:16 -729.887903 0.001154 BFGS: 47 16:16:16 -729.887904 0.000536 BFGS: 48 16:16:17 -729.887905 0.000016 BFGS: 49 16:16:17 -729.887905 0.000007 BFGS: 50 16:16:18 -729.887905 0.000001 BFGS: 51 16:16:18 -729.887905 0.000000 BFGS: 52 16:16:18 -729.887905 0.000000 Minimization converged after 52 steps. Maximum force component: 8.615057105199053e-09 eV/Angstrom Maximum stress component: 1.0821482520258507e-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 3.31827167e-32] [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 7.02060338e-33] [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] [1.15950572e-32 6.94240059e-01 9.34532905e-01] [3.05759941e-01 5.00000000e-01 1.84532905e-01] [1.94240059e-01 2.23808375e-32 6.84532905e-01] [8.05759941e-01 1.71800956e-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] [6.68384869e-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([[9.276473578459967, -1.6620873454909866e-37, -1.689745062937753e-39], [3.998939910125922e-37, 9.276473578459967, 4.414993140495338e-19], [7.82663000864929e-38, 1.035655811550821e-18, 20.55383179900728]]) forces = [[ 8.54028856e-09 5.48838551e-30 4.05352859e-30] [-8.54028856e-09 1.82946184e-30 -6.08029288e-30] [ 2.28682730e-31 8.54028856e-09 4.01141478e-28] [-1.14341365e-30 -8.54028856e-09 -3.98354677e-28] [-8.54028856e-09 1.53222583e-46 4.05352859e-30] [ 8.54028856e-09 -9.14730918e-31 5.06691074e-30] [ 2.28682730e-30 -8.54028856e-09 -4.07348444e-28] [ 9.14730918e-31 8.54028856e-09 4.04434970e-28] [ 8.54028856e-09 5.71706824e-31 5.06691074e-30] [-8.54028856e-09 4.57365459e-30 -4.05352859e-30] [ 3.68158228e-46 8.54028856e-09 4.12415355e-28] [-1.82946184e-30 -8.54028856e-09 -4.02408206e-28] [-8.54028856e-09 -5.57414153e-31 3.04014644e-30] [ 8.54028856e-09 -1.82946184e-30 -1.64271654e-48] [ 2.51551002e-30 -8.54028856e-09 -4.07475117e-28] [ 1.37209638e-30 8.54028856e-09 4.01394824e-28] [ 5.99677288e-10 5.99677288e-10 2.65139424e-29] [-5.99677288e-10 -5.99677288e-10 -2.95540888e-29] [-5.99677288e-10 5.99677288e-10 2.95540888e-29] [ 5.99677288e-10 -5.99677288e-10 -2.85407067e-29] [-5.99677288e-10 5.99677288e-10 3.05674710e-29] [ 5.99677288e-10 -5.99677288e-10 -2.29671049e-29] [ 5.99677288e-10 5.99677288e-10 3.15808531e-29] [-5.99677288e-10 -5.99677288e-10 -3.46209995e-29] [-5.99677288e-10 -5.99677288e-10 -3.15808531e-29] [ 5.99677288e-10 5.99677288e-10 3.05674710e-29] [ 5.99677288e-10 -5.99677288e-10 -3.05674710e-29] [-5.99677288e-10 5.99677288e-10 2.44871781e-29] [ 5.99677288e-10 -5.99677288e-10 -3.25942353e-29] [-5.99677288e-10 5.99677288e-10 3.25942353e-29] [-5.99677288e-10 -5.99677288e-10 -2.75273245e-29] [ 5.99677288e-10 5.99677288e-10 3.05674710e-29] [-1.82946184e-30 -6.99736054e-09 1.22405140e-09] [ 3.06306088e-46 6.99736054e-09 1.22405140e-09] [ 6.99736054e-09 5.98474048e-29 1.22405140e-09] [-6.99736054e-09 6.25915975e-29 1.22405140e-09] [-1.82946184e-30 -6.99736054e-09 -1.22405140e-09] [-1.82946184e-30 6.99736054e-09 -1.22405140e-09] [-6.99736054e-09 -6.35063285e-29 -1.22405140e-09] [ 6.99736054e-09 -6.44210594e-29 -1.22405140e-09] [-6.99736054e-09 -5.98474048e-29 -1.22405140e-09] [ 6.99736054e-09 -6.03047702e-29 -1.22405140e-09] [ 6.99736054e-09 6.07621357e-29 1.22405140e-09] [-6.99736054e-09 5.98474048e-29 1.22405140e-09] [-2.96984033e-46 -6.99736054e-09 1.22405140e-09] [ 3.06306088e-46 6.99736054e-09 1.22405140e-09] [-3.65892367e-30 -6.99736054e-09 -1.22405140e-09] [-1.82946184e-30 6.99736054e-09 -1.22405140e-09] [-9.14730918e-31 8.61505711e-09 -2.18634383e-09] [ 9.14730918e-31 -8.61505711e-09 -2.18634383e-09] [-8.61505711e-09 -1.10507383e-28 -2.18634383e-09] [ 8.61505711e-09 -1.08677921e-28 -2.18634383e-09] [-1.82946184e-30 8.61505711e-09 2.18634383e-09] [-1.82946184e-30 -8.61505711e-09 2.18634383e-09] [ 8.61505711e-09 1.08878018e-28 2.18634383e-09] [-8.61505711e-09 1.10621724e-28 2.18634383e-09] [ 8.61505711e-09 1.09935676e-28 2.18634383e-09] [-8.61505711e-09 1.11422113e-28 2.18634383e-09] [-8.61505711e-09 -1.09935676e-28 -2.18634383e-09] [ 8.61505711e-09 -1.10221529e-28 -2.18634383e-09] [-9.14730918e-31 8.61505711e-09 -2.18634383e-09] [-3.79706692e-46 -8.61505711e-09 -2.18634383e-09] [-9.14730918e-31 8.61505711e-09 2.18634383e-09] [-1.82946184e-30 -8.61505711e-09 2.18634383e-09] [-2.54056336e-09 1.73444178e-09 -2.47755858e-09] [ 2.54056336e-09 -1.73444178e-09 -2.47755858e-09] [-1.73444178e-09 -2.54056336e-09 -2.47755858e-09] [ 1.73444178e-09 2.54056336e-09 -2.47755858e-09] [ 2.54056336e-09 1.73444178e-09 2.47755858e-09] [-2.54056336e-09 -1.73444178e-09 2.47755858e-09] [ 1.73444178e-09 -2.54056336e-09 2.47755858e-09] [-1.73444178e-09 2.54056336e-09 2.47755858e-09] [ 2.54056336e-09 -1.73444178e-09 2.47755858e-09] [-2.54056336e-09 1.73444178e-09 2.47755858e-09] [ 1.73444178e-09 2.54056336e-09 2.47755858e-09] [-1.73444178e-09 -2.54056336e-09 2.47755858e-09] [-2.54056336e-09 -1.73444178e-09 -2.47755858e-09] [ 2.54056336e-09 1.73444178e-09 -2.47755858e-09] [-1.73444178e-09 2.54056336e-09 -2.47755858e-09] [ 1.73444178e-09 -2.54056336e-09 -2.47755858e-09] [-2.54056336e-09 1.73444178e-09 -2.47755858e-09] [ 2.54056336e-09 -1.73444178e-09 -2.47755858e-09] [-1.73444178e-09 -2.54056336e-09 -2.47755858e-09] [ 1.73444178e-09 2.54056336e-09 -2.47755858e-09] [ 2.54056336e-09 1.73444178e-09 2.47755858e-09] [-2.54056336e-09 -1.73444178e-09 2.47755858e-09] [ 1.73444178e-09 -2.54056336e-09 2.47755858e-09] [-1.73444178e-09 2.54056336e-09 2.47755858e-09] [ 2.54056336e-09 -1.73444178e-09 2.47755858e-09] [-2.54056336e-09 1.73444178e-09 2.47755858e-09] [ 1.73444178e-09 2.54056336e-09 2.47755858e-09] [-1.73444178e-09 -2.54056336e-09 2.47755858e-09] [-2.54056336e-09 -1.73444178e-09 -2.47755858e-09] [ 2.54056336e-09 1.73444178e-09 -2.47755858e-09] [-1.73444178e-09 2.54056336e-09 -2.47755858e-09] [ 1.73444178e-09 -2.54056336e-09 -2.47755858e-09]] stress = [ 2.02168006e-12 2.02168006e-12 1.08214825e-10 2.51195912e-27 -1.29292920e-34 -3.09616512e-51] energy per atom = -7.602999006579117 =============================================== ==== 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 16:16:46 -722.373709 2.219350 BFGS: 1 16:16:46 -724.712451 0.799393 BFGS: 2 16:16:47 -725.024892 0.421490 BFGS: 3 16:16:47 -725.223838 0.301527 BFGS: 4 16:16:47 -725.270814 0.130324 BFGS: 5 16:16:48 -725.292664 0.116257 BFGS: 6 16:16:48 -725.299531 0.074345 BFGS: 7 16:16:48 -725.302285 0.061408 BFGS: 8 16:16:48 -725.303283 0.060391 BFGS: 9 16:16:49 -725.304345 0.058432 BFGS: 10 16:16:49 -725.304953 0.056701 BFGS: 11 16:16:49 -725.305307 0.055715 BFGS: 12 16:16:50 -725.305581 0.055399 BFGS: 13 16:16:50 -725.305995 0.055317 BFGS: 14 16:16:50 -725.306630 0.055192 BFGS: 15 16:16:50 -725.307457 0.054454 BFGS: 16 16:16:51 -725.308158 0.052697 BFGS: 17 16:16:51 -725.308547 0.050459 BFGS: 18 16:16:51 -725.308783 0.048201 BFGS: 19 16:16:52 -725.309100 0.044657 BFGS: 20 16:16:52 -725.309696 0.037512 BFGS: 21 16:16:52 -725.310629 0.035843 BFGS: 22 16:16:53 -725.311550 0.033286 BFGS: 23 16:16:53 -725.311992 0.018541 BFGS: 24 16:16:53 -725.312112 0.008143 BFGS: 25 16:16:53 -725.312175 0.009176 BFGS: 26 16:16:54 -725.312269 0.010670 BFGS: 27 16:16:54 -725.312359 0.007956 BFGS: 28 16:16:55 -725.312402 0.005289 BFGS: 29 16:16:55 -725.312410 0.005320 BFGS: 30 16:16:55 -725.312411 0.005370 BFGS: 31 16:16:55 -725.312414 0.005435 BFGS: 32 16:16:56 -725.312422 0.005533 BFGS: 33 16:16:56 -725.312441 0.005645 BFGS: 34 16:16:56 -725.312488 0.008060 BFGS: 35 16:16:56 -725.312596 0.012365 BFGS: 36 16:16:56 -725.312800 0.015784 BFGS: 37 16:16:57 -725.313056 0.014094 BFGS: 38 16:16:57 -725.313216 0.006696 BFGS: 39 16:16:57 -725.313252 0.001174 BFGS: 40 16:16:57 -725.313255 0.000039 BFGS: 41 16:16:57 -725.313255 0.000013 BFGS: 42 16:16:57 -725.313255 0.000001 BFGS: 43 16:16:57 -725.313255 0.000000 BFGS: 44 16:16:57 -725.313255 0.000000 BFGS: 45 16:16:57 -725.313255 0.000000 Minimization converged after 45 steps. Maximum force component: 6.841137948084106e-09 eV/Angstrom Maximum stress component: 3.6422775123033424e-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 0.00000000e+00] [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 6.22741735e-33] [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 2.12727839e-33] [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 3.30493482e-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 1.00957663e-33 3.25300978e-01] [3.52857866e-01 0.00000000e+00 3.25300978e-01] [1.47142134e-01 5.00000000e-01 8.25300978e-01] [1.47142134e-01 8.44806105e-33 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 1.33149824e-32 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 1.38102464e-34 1.67452032e-01] [7.11513511e-01 3.98116068e-33 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([[10.110603191599107, -1.3390309980448605e-37, 1.2875139575780363e-40], [5.220977570704055e-38, 10.110603191599106, 7.327268218127173e-19], [1.923946960975458e-38, 1.5052780351744996e-18, 20.890934462903296]]) forces = [[-5.34968820e-09 3.98792979e-30 2.20885268e-49] [ 5.34968820e-09 2.74170173e-30 2.57500648e-30] [-1.37085087e-30 -5.34968820e-09 -3.82032926e-28] [ 2.74170173e-30 5.34968820e-09 3.82193864e-28] [ 5.34968820e-09 -7.08503558e-47 6.81245035e-50] [-5.34968820e-09 -1.24622806e-31 7.98252009e-30] [ 2.49245612e-30 5.34968820e-09 3.89886696e-28] [-1.21507236e-30 -5.34968820e-09 -3.84479182e-28] [-5.34968820e-09 2.24321051e-30 -4.12001037e-30] [ 5.34968820e-09 1.99396490e-30 4.12001037e-30] [-1.49547367e-30 -5.34968820e-09 -3.85380435e-28] [ 2.19647696e-30 5.34968820e-09 3.84092931e-28] [ 5.34968820e-09 -4.98491224e-31 7.40314363e-31] [-5.34968820e-09 7.14440833e-47 8.24002074e-30] [ 2.18089911e-30 5.34968820e-09 3.95937961e-28] [ 1.24622806e-31 -5.34968820e-09 -3.86989814e-28] [-1.45954274e-09 -1.45954274e-09 -1.06804712e-28] [ 1.45954274e-09 1.45954274e-09 1.03714704e-28] [ 1.45954274e-09 -1.45954274e-09 -1.05774709e-28] [-1.45954274e-09 1.45954274e-09 1.03714704e-28] [ 1.45954274e-09 -1.45954274e-09 -1.03199703e-28] [-1.45954274e-09 1.45954274e-09 1.01654699e-28] [-1.45954274e-09 -1.45954274e-09 -1.05774709e-28] [ 1.45954274e-09 1.45954274e-09 1.00624696e-28] [ 1.45954274e-09 1.45954274e-09 1.03714704e-28] [-1.45954274e-09 -1.45954274e-09 -1.05774709e-28] [-1.45954274e-09 1.45954274e-09 1.08864717e-28] [ 1.45954274e-09 -1.45954274e-09 -1.04229705e-28] [-1.45954274e-09 1.45954274e-09 1.07834714e-28] [ 1.45954274e-09 -1.45954274e-09 -1.05774709e-28] [ 1.45954274e-09 1.45954274e-09 1.07834714e-28] [-1.45954274e-09 -1.45954274e-09 -1.03714704e-28] [ 4.98491224e-31 -2.83492080e-10 -6.84113795e-09] [ 1.99396490e-30 2.83492080e-10 -6.84113795e-09] [ 2.83492080e-10 -4.93929202e-28 -6.84113795e-09] [-2.83492080e-10 -4.92947797e-28 -6.84113795e-09] [-1.24622806e-30 -2.83492080e-10 6.84113795e-09] [ 4.98491224e-31 2.83492080e-10 6.84113795e-09] [-2.83492080e-10 4.96920149e-28 6.84113795e-09] [ 2.83492080e-10 4.94194025e-28 6.84113795e-09] [-2.83492080e-10 4.93664378e-28 6.84113795e-09] [ 2.83492080e-10 4.91935237e-28 6.84113795e-09] [ 2.83492080e-10 -4.91685991e-28 -6.84113795e-09] [-2.83492080e-10 -4.92932219e-28 -6.84113795e-09] [-2.49245612e-31 -2.83492080e-10 -6.84113795e-09] [ 2.74170173e-30 2.83492080e-10 -6.84113795e-09] [-7.47736836e-31 -2.83492080e-10 6.84113795e-09] [-7.47736836e-31 2.83492080e-10 6.84113795e-09] [-9.96982448e-31 -1.38796095e-09 1.50078536e-09] [ 2.24321051e-30 1.38796095e-09 1.50078536e-09] [ 1.38796095e-09 1.09134760e-28 1.50078536e-09] [-1.38796095e-09 1.07639287e-28 1.50078536e-09] [-1.24622806e-30 -1.38796095e-09 -1.50078536e-09] [ 4.48642102e-30 1.38796095e-09 -1.50078536e-09] [-1.38796095e-09 -1.07140795e-28 -1.50078536e-09] [ 1.38796095e-09 -1.03651357e-28 -1.50078536e-09] [-1.38796095e-09 -1.01158901e-28 -1.50078536e-09] [ 1.38796095e-09 -1.08137778e-28 -1.50078536e-09] [ 1.38796095e-09 1.07639287e-28 1.50078536e-09] [-1.38796095e-09 1.06143813e-28 1.50078536e-09] [-3.73868418e-30 -1.38796095e-09 1.50078536e-09] [ 4.98491224e-31 1.38796095e-09 1.50078536e-09] [-1.24622806e-30 -1.38796095e-09 -1.50078536e-09] [ 2.74170173e-30 1.38796095e-09 -1.50078536e-09] [ 4.30691402e-09 -3.63646600e-09 8.62098807e-10] [-4.30691402e-09 3.63646600e-09 8.62098807e-10] [ 3.63646600e-09 4.30691402e-09 8.62098807e-10] [-3.63646600e-09 -4.30691402e-09 8.62098807e-10] [-4.30691402e-09 -3.63646600e-09 -8.62098807e-10] [ 4.30691402e-09 3.63646600e-09 -8.62098807e-10] [-3.63646600e-09 4.30691402e-09 -8.62098807e-10] [ 3.63646600e-09 -4.30691402e-09 -8.62098807e-10] [-4.30691402e-09 3.63646600e-09 -8.62098807e-10] [ 4.30691402e-09 -3.63646600e-09 -8.62098807e-10] [-3.63646600e-09 -4.30691402e-09 -8.62098807e-10] [ 3.63646600e-09 4.30691402e-09 -8.62098807e-10] [ 4.30691402e-09 3.63646600e-09 8.62098807e-10] [-4.30691402e-09 -3.63646600e-09 8.62098807e-10] [ 3.63646600e-09 -4.30691402e-09 8.62098807e-10] [-3.63646600e-09 4.30691402e-09 8.62098807e-10] [ 4.30691402e-09 -3.63646600e-09 8.62098807e-10] [-4.30691402e-09 3.63646600e-09 8.62098807e-10] [ 3.63646600e-09 4.30691402e-09 8.62098807e-10] [-3.63646600e-09 -4.30691402e-09 8.62098807e-10] [-4.30691402e-09 -3.63646600e-09 -8.62098807e-10] [ 4.30691402e-09 3.63646600e-09 -8.62098807e-10] [-3.63646600e-09 4.30691402e-09 -8.62098807e-10] [ 3.63646600e-09 -4.30691402e-09 -8.62098807e-10] [-4.30691402e-09 3.63646600e-09 -8.62098807e-10] [ 4.30691402e-09 -3.63646600e-09 -8.62098807e-10] [-3.63646600e-09 -4.30691402e-09 -8.62098807e-10] [ 3.63646600e-09 4.30691402e-09 -8.62098807e-10] [ 4.30691402e-09 3.63646600e-09 8.62098807e-10] [-4.30691402e-09 -3.63646600e-09 8.62098807e-10] [ 3.63646600e-09 -4.30691402e-09 8.62098807e-10] [-3.63646600e-09 4.30691402e-09 8.62098807e-10]] stress = [ 8.29298655e-12 8.29298655e-12 3.64227751e-11 -6.34822673e-27 -2.91780008e-35 5.07369223e-51] energy per atom = -7.555346402342401 =============================================== 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