element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 11:24:58 -138.731522 0.4497 BFGS: 1 11:24:58 -138.790493 0.2243 BFGS: 2 11:24:58 -138.807265 0.1045 BFGS: 3 11:24:58 -138.810825 0.0905 BFGS: 4 11:24:59 -138.814191 0.0758 BFGS: 5 11:24:59 -138.815424 0.0776 BFGS: 6 11:24:59 -138.817759 0.0814 BFGS: 7 11:24:59 -138.821228 0.0977 BFGS: 8 11:24:59 -138.826059 0.1043 BFGS: 9 11:24:59 -138.829507 0.0699 BFGS: 10 11:24:59 -138.830733 0.0589 BFGS: 11 11:24:59 -138.831499 0.0519 BFGS: 12 11:24:59 -138.832855 0.0665 BFGS: 13 11:24:59 -138.834879 0.0839 BFGS: 14 11:25:00 -138.837505 0.0679 BFGS: 15 11:25:00 -138.839570 0.0549 BFGS: 16 11:25:01 -138.840853 0.0401 BFGS: 17 11:25:01 -138.842013 0.0553 BFGS: 18 11:25:02 -138.843618 0.0733 BFGS: 19 11:25:03 -138.845036 0.0581 BFGS: 20 11:25:03 -138.845618 0.0208 BFGS: 21 11:25:04 -138.845793 0.0189 BFGS: 22 11:25:05 -138.845903 0.0148 BFGS: 23 11:25:06 -138.846045 0.0198 BFGS: 24 11:25:06 -138.846201 0.0169 BFGS: 25 11:25:07 -138.846327 0.0172 BFGS: 26 11:25:07 -138.846438 0.0197 BFGS: 27 11:25:08 -138.846583 0.0186 BFGS: 28 11:25:08 -138.846779 0.0168 BFGS: 29 11:25:09 -138.846973 0.0166 BFGS: 30 11:25:10 -138.847087 0.0120 BFGS: 31 11:25:10 -138.847130 0.0075 BFGS: 32 11:25:11 -138.847150 0.0053 BFGS: 33 11:25:11 -138.847173 0.0075 BFGS: 34 11:25:12 -138.847215 0.0106 BFGS: 35 11:25:12 -138.847292 0.0145 BFGS: 36 11:25:13 -138.847420 0.0205 BFGS: 37 11:25:13 -138.847557 0.0190 BFGS: 38 11:25:14 -138.847624 0.0092 BFGS: 39 11:25:14 -138.847630 0.0031 BFGS: 40 11:25:15 -138.847629 0.0031 BFGS: 41 11:25:15 -138.847628 0.0031 BFGS: 42 11:25:16 -138.847628 0.0031 BFGS: 43 11:25:16 -138.847628 0.0031 BFGS: 44 11:25:17 -138.847631 0.0031 BFGS: 45 11:25:17 -138.847639 0.0048 BFGS: 46 11:25:18 -138.847664 0.0079 BFGS: 47 11:25:19 -138.847723 0.0115 BFGS: 48 11:25:19 -138.847824 0.0132 BFGS: 49 11:25:20 -138.847933 0.0108 BFGS: 50 11:25:20 -138.848018 0.0040 BFGS: 51 11:25:21 -138.848033 0.0010 BFGS: 52 11:25:21 -138.848035 0.0001 BFGS: 53 11:25:22 -138.848035 0.0000 BFGS: 54 11:25:22 -138.848035 0.0000 BFGS: 55 11:25:23 -138.848035 0.0000 BFGS: 56 11:25:23 -138.848035 0.0000 BFGS: 57 11:25:24 -138.848035 0.0000 BFGS: 58 11:25:24 -138.848035 0.0000 Minimization converged after 58 steps. Maximum force component: 1.0131911829791855e-09 eV/Angstrom Maximum stress component: 4.13067836624587e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.67785474e-01 0.00000000e+00 6.97864862e-01] [1.00000000e+00 6.67785474e-01 6.97864862e-01] [3.32214526e-01 3.32214526e-01 6.97864862e-01] [3.32214526e-01 0.00000000e+00 1.97864862e-01] [1.00000000e+00 3.32214526e-01 1.97864862e-01] [6.67785474e-01 6.67785474e-01 1.97864862e-01] [5.49126962e-01 1.27622780e-33 5.07978785e-01] [1.00000000e+00 5.49126962e-01 5.07978785e-01] [4.50873038e-01 4.50873038e-01 5.07978785e-01] [4.50873038e-01 5.80081155e-34 7.97878465e-03] [1.00000000e+00 4.50873038e-01 7.97878465e-03] [5.49126962e-01 5.49126962e-01 7.97878465e-03] [7.88214843e-01 1.22959555e-01 9.78224665e-01] [8.77040445e-01 6.65255288e-01 9.78224665e-01] [3.34744712e-01 2.11785157e-01 9.78224665e-01] [2.11785157e-01 8.77040445e-01 4.78224665e-01] [1.22959555e-01 3.34744712e-01 4.78224665e-01] [6.65255288e-01 7.88214843e-01 4.78224665e-01] [8.77040445e-01 2.11785157e-01 4.78224665e-01] [3.34744712e-01 1.22959555e-01 4.78224665e-01] [7.88214843e-01 6.65255288e-01 4.78224665e-01] [1.22959555e-01 7.88214843e-01 9.78224665e-01] [6.65255288e-01 8.77040445e-01 9.78224665e-01] [2.11785157e-01 3.34744712e-01 9.78224665e-01] [6.73904772e-01 0.00000000e+00 5.55430294e-01] [1.00000000e+00 6.73904772e-01 5.55430294e-01] [3.26095228e-01 3.26095228e-01 5.55430294e-01] [3.26095228e-01 0.00000000e+00 5.54302937e-02] [1.00000000e+00 3.26095228e-01 5.54302937e-02] [6.73904772e-01 6.73904772e-01 5.54302937e-02] [3.39863981e-01 0.00000000e+00 4.32276730e-01] [1.00000000e+00 3.39863981e-01 4.32276730e-01] [6.60136019e-01 6.60136019e-01 4.32276730e-01] [6.60136019e-01 0.00000000e+00 9.32276730e-01] [1.00000000e+00 6.60136019e-01 9.32276730e-01] [3.39863981e-01 3.39863981e-01 9.32276730e-01]] cellpar = Cell([[7.667463072759641, 6.6071920191527045e-18, -2.1773639933144434e-37], [-3.8337315363798203, 6.64021780358894, 7.440587354193076e-38], [7.500601332803436e-37, -6.669601929809613e-37, 7.1512574490902265]]) forces = [[ 8.76751090e-10 7.55403189e-28 1.76798384e-10] [-4.38375545e-10 7.59288716e-10 1.76798384e-10] [-4.38375545e-10 -7.59288716e-10 1.76798384e-10] [-8.76751090e-10 -7.55512318e-28 1.76798384e-10] [ 4.38375545e-10 -7.59288716e-10 1.76798384e-10] [ 4.38375545e-10 7.59288716e-10 1.76798384e-10] [-6.42391802e-10 -5.53560669e-28 -7.53308402e-11] [ 3.21195901e-10 -5.56327620e-10 -7.53308402e-11] [ 3.21195901e-10 5.56327620e-10 -7.53308402e-11] [ 6.42391802e-10 5.53560669e-28 -7.53308402e-11] [-3.21195901e-10 5.56327620e-10 -7.53308402e-11] [-3.21195901e-10 -5.56327620e-10 -7.53308402e-11] [ 2.16498364e-12 -3.41153978e-10 -7.12251829e-10] [ 2.94365519e-10 1.72451920e-10 -7.12251829e-10] [-2.96530503e-10 1.68702058e-10 -7.12251829e-10] [-2.16498364e-12 3.41153978e-10 -7.12251829e-10] [-2.94365519e-10 -1.72451920e-10 -7.12251829e-10] [ 2.96530503e-10 -1.68702058e-10 -7.12251829e-10] [ 2.96530503e-10 1.68702058e-10 -7.12251829e-10] [-2.16498364e-12 -3.41153978e-10 -7.12251829e-10] [-2.94365519e-10 1.72451920e-10 -7.12251829e-10] [-2.96530503e-10 -1.68702058e-10 -7.12251829e-10] [ 2.16498364e-12 3.41153978e-10 -7.12251829e-10] [ 2.94365519e-10 -1.72451920e-10 -7.12251829e-10] [-1.01319118e-09 -8.72212187e-28 4.14365181e-10] [ 5.06595591e-10 -8.77449303e-10 4.14365181e-10] [ 5.06595591e-10 8.77449303e-10 4.14365181e-10] [ 1.01319118e-09 8.72866963e-28 4.14365181e-10] [-5.06595591e-10 8.77449303e-10 4.14365181e-10] [-5.06595591e-10 -8.77449303e-10 4.14365181e-10] [ 9.38035925e-10 8.10941677e-28 9.08671029e-10] [-4.69017962e-10 8.12362941e-10 9.08671029e-10] [-4.69017962e-10 -8.12362941e-10 9.08671029e-10] [-9.38035925e-10 -8.08322573e-28 9.08671029e-10] [ 4.69017962e-10 -8.12362941e-10 9.08671029e-10] [ 4.69017962e-10 8.12362941e-10 9.08671029e-10]] stress = [4.13067837e-11 4.13067837e-11 3.06503074e-11 6.92188618e-34 1.19890586e-33 4.21315581e-27] energy per atom = -3.8206724368143807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0