element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] 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 = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 16:42:47 -364.286348 1.1021 BFGS: 1 16:42:47 -364.592851 0.5790 BFGS: 2 16:42:47 -364.711597 0.2829 BFGS: 3 16:42:47 -364.736283 0.1639 BFGS: 4 16:42:47 -364.743598 0.1127 BFGS: 5 16:42:47 -364.746762 0.1102 BFGS: 6 16:42:48 -364.755634 0.1353 BFGS: 7 16:42:48 -364.764835 0.1574 BFGS: 8 16:42:48 -364.771718 0.0892 BFGS: 9 16:42:48 -364.773881 0.0612 BFGS: 10 16:42:49 -364.774864 0.0510 BFGS: 11 16:42:49 -364.776080 0.0515 BFGS: 12 16:42:49 -364.777429 0.0520 BFGS: 13 16:42:49 -364.778482 0.0401 BFGS: 14 16:42:49 -364.779169 0.0437 BFGS: 15 16:42:49 -364.779842 0.0385 BFGS: 16 16:42:49 -364.780769 0.0484 BFGS: 17 16:42:49 -364.781713 0.0549 BFGS: 18 16:42:51 -364.782348 0.0580 BFGS: 19 16:42:51 -364.782623 0.0561 BFGS: 20 16:42:52 -364.782777 0.0532 BFGS: 21 16:42:53 -364.782956 0.0498 BFGS: 22 16:42:54 -364.783246 0.0453 BFGS: 23 16:42:55 -364.783779 0.0388 BFGS: 24 16:42:55 -364.784776 0.0507 BFGS: 25 16:42:55 -364.786320 0.0515 BFGS: 26 16:42:56 -364.787782 0.0449 BFGS: 27 16:42:56 -364.788468 0.0205 BFGS: 28 16:42:56 -364.788571 0.0132 BFGS: 29 16:42:57 -364.788581 0.0125 BFGS: 30 16:42:57 -364.788586 0.0120 BFGS: 31 16:42:58 -364.788601 0.0101 BFGS: 32 16:42:58 -364.788625 0.0071 BFGS: 33 16:42:58 -364.788657 0.0072 BFGS: 34 16:42:59 -364.788676 0.0039 BFGS: 35 16:43:00 -364.788681 0.0029 BFGS: 36 16:43:00 -364.788681 0.0030 BFGS: 37 16:43:01 -364.788682 0.0029 BFGS: 38 16:43:02 -364.788682 0.0029 BFGS: 39 16:43:03 -364.788684 0.0028 BFGS: 40 16:43:03 -364.788689 0.0026 BFGS: 41 16:43:03 -364.788699 0.0041 BFGS: 42 16:43:04 -364.788721 0.0055 BFGS: 43 16:43:05 -364.788749 0.0054 BFGS: 44 16:43:06 -364.788770 0.0029 BFGS: 45 16:43:07 -364.788776 0.0006 BFGS: 46 16:43:08 -364.788777 0.0000 BFGS: 47 16:43:10 -364.788777 0.0000 BFGS: 48 16:43:11 -364.788777 0.0000 BFGS: 49 16:43:13 -364.788777 0.0000 BFGS: 50 16:43:14 -364.788777 0.0000 BFGS: 51 16:43:15 -364.788777 0.0000 Minimization converged after 51 steps. Maximum force component: 2.976224922112206e-09 eV/Angstrom Maximum stress component: 8.717540968577176e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 6.50032781e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 4.71874565e-35] [2.01953484e-01 2.97503960e-37 0.00000000e+00] [7.98046516e-01 0.00000000e+00 5.00000000e-01] [7.01953484e-01 5.00000000e-01 4.78166712e-37] [2.98046516e-01 5.00000000e-01 5.00000000e-01] [7.98046516e-01 4.23200925e-37 0.00000000e+00] [2.01953484e-01 1.92709901e-36 5.00000000e-01] [2.98046516e-01 5.00000000e-01 0.00000000e+00] [7.01953484e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.38306657e-01 4.42823178e-01] [1.00000000e+00 1.61693343e-01 9.42823178e-01] [1.00000000e+00 8.38306657e-01 5.71768224e-02] [1.00000000e+00 1.61693343e-01 5.57176822e-01] [5.00000000e-01 3.38306657e-01 4.42823178e-01] [5.00000000e-01 6.61693343e-01 9.42823178e-01] [5.00000000e-01 3.38306657e-01 5.71768224e-02] [5.00000000e-01 6.61693343e-01 5.57176822e-01] [1.99585615e-01 8.70772782e-01 2.50000000e-01] [8.00414385e-01 1.29227218e-01 7.50000000e-01] [8.00414385e-01 8.70772782e-01 2.50000000e-01] [1.99585615e-01 1.29227218e-01 7.50000000e-01] [6.99585615e-01 3.70772782e-01 2.50000000e-01] [3.00414385e-01 6.29227218e-01 7.50000000e-01] [3.00414385e-01 3.70772782e-01 2.50000000e-01] [6.99585615e-01 6.29227218e-01 7.50000000e-01] [8.35804961e-01 1.35732376e-01 5.76487239e-01] [1.64195039e-01 8.64267624e-01 7.64872385e-02] [1.64195039e-01 1.35732376e-01 9.23512761e-01] [8.35804961e-01 8.64267624e-01 4.23512761e-01] [3.35804961e-01 6.35732376e-01 5.76487239e-01] [6.64195039e-01 3.64267624e-01 7.64872385e-02] [6.64195039e-01 6.35732376e-01 9.23512761e-01] [3.35804961e-01 3.64267624e-01 4.23512761e-01] [1.64195039e-01 8.64267624e-01 4.23512761e-01] [8.35804961e-01 1.35732376e-01 9.23512761e-01] [8.35804961e-01 8.64267624e-01 7.64872385e-02] [1.64195039e-01 1.35732376e-01 5.76487239e-01] [6.64195039e-01 3.64267624e-01 4.23512761e-01] [3.35804961e-01 6.35732376e-01 9.23512761e-01] [3.35804961e-01 3.64267624e-01 7.64872385e-02] [6.64195039e-01 6.35732376e-01 5.76487239e-01]] cellpar = Cell([[9.650409482535144, 5.476929850099551e-37, 0.0], [-3.2987656224098127e-37, 10.38046358786302, 0.0], [0.0, 0.0, 9.081363846406157]]) forces = [[-1.66530673e-30 -3.83847277e-31 -4.02971226e-30] [ 5.70962307e-30 4.09437095e-30 -1.79098323e-30] [-2.37900961e-30 3.07077821e-30 1.34323742e-30] [ 7.61283076e-30 4.32053584e-67 -8.95491613e-31] [ 9.51603845e-30 -4.09437095e-30 -3.58196645e-30] [-1.66530673e-30 5.11796369e-31 3.58196645e-30] [ 3.80641538e-30 4.09437095e-30 -3.58196645e-30] [-5.35277163e-30 3.83847277e-30 -1.11936452e-30] [-2.97622492e-09 -1.68910709e-46 0.00000000e+00] [ 2.97622492e-09 1.02359274e-30 0.00000000e+00] [-2.97622492e-09 1.27949092e-31 0.00000000e+00] [ 2.97622492e-09 1.02359274e-30 2.65849073e-31] [ 2.97622492e-09 1.02359274e-30 0.00000000e+00] [-2.97622492e-09 -1.02359274e-30 0.00000000e+00] [ 2.97622492e-09 8.95643646e-31 -4.47745807e-31] [-2.97622492e-09 -1.02359274e-30 2.23872903e-31] [-4.20935654e-47 1.32458857e-09 1.87795895e-09] [ 4.20935654e-47 -1.32458857e-09 1.87795895e-09] [ 4.75801923e-31 1.32458857e-09 -1.87795895e-09] [-4.75801923e-31 -1.32458857e-09 -1.87795895e-09] [-4.20935654e-47 1.32458857e-09 1.87795895e-09] [ 4.20935654e-47 -1.32458857e-09 1.87795895e-09] [-4.20935654e-47 1.32458857e-09 -1.87795895e-09] [ 4.20935654e-47 -1.32458857e-09 -1.87795895e-09] [ 9.37290851e-10 -4.65640615e-10 3.58196645e-30] [-9.37290851e-10 4.65640615e-10 -1.79098323e-30] [-9.37290851e-10 -4.65640615e-10 3.58196645e-30] [ 9.37290851e-10 4.65640615e-10 -1.95888790e-30] [ 9.37290851e-10 -4.65640615e-10 3.58196645e-30] [-9.37290851e-10 4.65640615e-10 -4.14164871e-30] [-9.37290851e-10 -4.65640615e-10 3.58196645e-30] [ 9.37290851e-10 4.65640615e-10 -2.01485613e-30] [-2.48858988e-09 2.43489232e-09 -2.10993666e-09] [ 2.48858988e-09 -2.43489232e-09 -2.10993666e-09] [ 2.48858988e-09 2.43489232e-09 2.10993666e-09] [-2.48858988e-09 -2.43489232e-09 2.10993666e-09] [-2.48858988e-09 2.43489232e-09 -2.10993666e-09] [ 2.48858988e-09 -2.43489232e-09 -2.10993666e-09] [ 2.48858988e-09 2.43489232e-09 2.10993666e-09] [-2.48858988e-09 -2.43489232e-09 2.10993666e-09] [ 2.48858988e-09 -2.43489232e-09 2.10993666e-09] [-2.48858988e-09 2.43489232e-09 2.10993666e-09] [-2.48858988e-09 -2.43489232e-09 -2.10993666e-09] [ 2.48858988e-09 2.43489232e-09 -2.10993666e-09] [ 2.48858988e-09 -2.43489232e-09 2.10993666e-09] [-2.48858988e-09 2.43489232e-09 2.10993666e-09] [-2.48858988e-09 -2.43489232e-09 -2.10993666e-09] [ 2.48858988e-09 2.43489232e-09 -2.10993666e-09]] stress = [ 6.41431273e-11 8.71754097e-11 -5.11332613e-11 0.00000000e+00 0.00000000e+00 -1.96869279e-33] energy per atom = -7.59976617774475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0