element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -303.880322 7.6202 BFGS: 1 15:07:01 -307.669300 1.9417 BFGS: 2 15:07:02 -307.875199 2.2295 BFGS: 3 15:07:02 -308.140195 0.8013 BFGS: 4 15:07:03 -308.377053 0.7108 BFGS: 5 15:07:04 -308.625554 1.0135 BFGS: 6 15:07:04 -308.720661 0.2924 BFGS: 7 15:07:06 -308.740014 0.2786 BFGS: 8 15:07:06 -308.761071 0.2668 BFGS: 9 15:07:07 -308.775025 0.2640 BFGS: 10 15:07:07 -308.809641 0.2527 BFGS: 11 15:07:08 -308.842486 0.2262 BFGS: 12 15:07:09 -308.875587 0.2452 BFGS: 13 15:07:10 -308.902110 0.2115 BFGS: 14 15:07:11 -308.917405 0.1593 BFGS: 15 15:07:11 -308.935121 0.1571 BFGS: 16 15:07:12 -308.944091 0.1613 BFGS: 17 15:07:12 -308.968697 0.1477 BFGS: 18 15:07:13 -308.990009 0.2103 BFGS: 19 15:07:14 -309.010521 0.1538 BFGS: 20 15:07:14 -309.029771 0.1925 BFGS: 21 15:07:15 -309.042041 0.1896 BFGS: 22 15:07:15 -309.043328 0.1099 BFGS: 23 15:07:16 -309.044064 0.1033 BFGS: 24 15:07:16 -309.045331 0.1146 BFGS: 25 15:07:16 -309.046518 0.1293 BFGS: 26 15:07:17 -309.048368 0.1469 BFGS: 27 15:07:17 -309.051061 0.1626 BFGS: 28 15:07:18 -309.056412 0.1760 BFGS: 29 15:07:18 -309.062441 0.1701 BFGS: 30 15:07:19 -309.067576 0.1501 BFGS: 31 15:07:19 -309.071876 0.1208 BFGS: 32 15:07:19 -309.074958 0.0894 BFGS: 33 15:07:20 -309.076282 0.0509 BFGS: 34 15:07:20 -309.075494 0.0090 BFGS: 35 15:07:21 -309.075322 0.0033 BFGS: 36 15:07:21 -309.075270 0.0002 BFGS: 37 15:07:22 -309.075278 0.0000 BFGS: 38 15:07:22 -309.075279 0.0000 BFGS: 39 15:07:22 -309.075279 0.0000 BFGS: 40 15:07:23 -309.075279 0.0000 BFGS: 41 15:07:23 -309.075279 0.0000 BFGS: 42 15:07:23 -309.075279 0.0000 Minimization converged after 42 steps. Maximum force component: 5.193905388668672e-09 eV/Angstrom Maximum stress component: 4.168177925196499e-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 = [[2.42499698e-32 0.00000000e+00 5.59697081e-01] [5.00000000e-01 5.00000000e-01 5.96970811e-02] [2.67538979e-32 5.00000000e-01 8.09697081e-01] [5.00000000e-01 1.78259446e-32 3.09697081e-01] [5.00000000e-01 1.43147737e-32 1.90302919e-01] [1.21825704e-32 5.00000000e-01 6.90302919e-01] [5.00000000e-01 5.00000000e-01 9.40302919e-01] [0.00000000e+00 2.75491872e-32 4.40302919e-01] [2.52137787e-32 1.72857645e-32 8.15173254e-01] [5.00000000e-01 5.00000000e-01 3.15173254e-01] [2.43435397e-32 5.00000000e-01 6.51732543e-02] [5.00000000e-01 4.32144113e-32 5.65173254e-01] [5.00000000e-01 2.70090070e-32 9.34826746e-01] [0.00000000e+00 5.00000000e-01 4.34826746e-01] [5.00000000e-01 5.00000000e-01 6.84826746e-01] [1.13131415e-32 0.00000000e+00 1.84826746e-01] [7.62768003e-01 2.37231997e-01 1.00000000e+00] [7.37231997e-01 2.62768003e-01 5.00000000e-01] [7.62768003e-01 2.62768003e-01 2.50000000e-01] [7.37231997e-01 2.37231997e-01 7.50000000e-01] [2.62768003e-01 7.37231997e-01 5.00000000e-01] [2.37231997e-01 7.62768003e-01 1.00000000e+00] [2.62768003e-01 7.62768003e-01 7.50000000e-01] [2.37231997e-01 7.37231997e-01 2.50000000e-01] [7.37245245e-01 2.50000000e-01 1.25000000e-01] [7.62754755e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.37245245e-01 3.75000000e-01] [7.50000000e-01 2.62754755e-01 8.75000000e-01] [2.37245245e-01 7.50000000e-01 6.25000000e-01] [2.62754755e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.37245245e-01 8.75000000e-01] [2.50000000e-01 7.62754755e-01 3.75000000e-01] [7.50795754e-01 3.76644930e-01 6.34129043e-02] [7.49204246e-01 1.23355070e-01 5.63412904e-01] [6.23355070e-01 2.50795754e-01 3.13412904e-01] [8.76644930e-01 2.49204246e-01 8.13412904e-01] [7.49204246e-01 3.76644930e-01 6.86587096e-01] [7.50795754e-01 1.23355070e-01 1.86587096e-01] [8.76644930e-01 2.50795754e-01 4.36587096e-01] [6.23355070e-01 2.49204246e-01 9.36587096e-01] [2.50795754e-01 8.76644930e-01 5.63412904e-01] [2.49204246e-01 6.23355070e-01 6.34129043e-02] [1.23355070e-01 7.50795754e-01 8.13412904e-01] [3.76644930e-01 7.49204246e-01 3.13412904e-01] [2.49204246e-01 8.76644930e-01 1.86587096e-01] [2.50795754e-01 6.23355070e-01 6.86587096e-01] [3.76644930e-01 7.50795754e-01 9.36587096e-01] [1.23355070e-01 7.49204246e-01 4.36587096e-01]] cellpar = Cell([[5.704556087246574, -2.3923801826546896e-36, 1.0650819056578408e-37], [-4.6867089064376675e-36, 5.704556087246573, -1.240407741111881e-17], [4.5586515772585846e-36, -4.8796142268092394e-17, 22.72551675191763]]) forces = [[ 1.12502532e-30 3.01183900e-27 -1.40294658e-09] [-1.12502532e-30 3.01099523e-27 -1.40294658e-09] [ 1.40628165e-31 3.01296403e-27 -1.40294658e-09] [ 4.21884495e-31 3.01240152e-27 -1.40294658e-09] [-2.81256330e-31 -3.01254214e-27 1.40294658e-09] [ 8.43768990e-31 -3.01268277e-27 1.40294658e-09] [-5.62512660e-31 -3.01240152e-27 1.40294658e-09] [-1.12502532e-30 -3.01240152e-27 1.40294658e-09] [ 1.12502532e-30 -2.79349329e-27 1.30178177e-09] [ 1.96879431e-30 -2.79799339e-27 1.30178177e-09] [ 1.96879431e-30 -2.79461831e-27 1.30178177e-09] [-8.43768990e-31 -2.79380970e-27 1.30178177e-09] [ 2.14457952e-30 2.79349329e-27 -1.30178177e-09] [-2.61132435e-46 2.79630585e-27 -1.30178177e-09] [-2.61132435e-46 2.79405580e-27 -1.30178177e-09] [ 1.40628165e-30 2.79760666e-27 -1.30178177e-09] [ 9.49548079e-10 -9.49548079e-10 1.77787608e-27] [-9.49548079e-10 9.49548079e-10 -2.35154878e-27] [ 9.49548079e-10 9.49548079e-10 -2.06471243e-27] [-9.49548079e-10 -9.49548079e-10 2.06471243e-27] [ 9.49548079e-10 -9.49548079e-10 1.77787608e-27] [-9.49548079e-10 9.49548079e-10 -2.92522147e-27] [ 9.49548079e-10 9.49548079e-10 -2.06471243e-27] [-9.49548079e-10 -9.49548079e-10 2.06471243e-27] [ 2.57004438e-09 -1.07782677e-45 4.79845886e-47] [-2.57004438e-09 3.60008102e-29 -1.26265322e-46] [-1.80004051e-29 2.57004438e-09 -5.44492718e-27] [ 5.40012153e-29 -2.57004438e-09 5.44492718e-27] [ 2.57004438e-09 -1.07782677e-45 4.79845886e-47] [-2.57004438e-09 -3.60008102e-29 3.02961453e-47] [ 1.80004051e-29 2.57004438e-09 -5.44492718e-27] [-5.40012153e-29 -2.57004438e-09 5.58834535e-27] [-5.19390539e-09 1.44456298e-10 -2.89164036e-09] [ 5.19390539e-09 -1.44456298e-10 -2.89164036e-09] [-1.44456298e-10 -5.19390539e-09 -2.89164036e-09] [ 1.44456298e-10 5.19390539e-09 -2.89164036e-09] [ 5.19390539e-09 1.44456298e-10 2.89164036e-09] [-5.19390539e-09 -1.44456298e-10 2.89164036e-09] [ 1.44456298e-10 -5.19390539e-09 2.89164036e-09] [-1.44456298e-10 5.19390539e-09 2.89164036e-09] [-5.19390539e-09 1.44456298e-10 -2.89164036e-09] [ 5.19390539e-09 -1.44456298e-10 -2.89164036e-09] [-1.44456298e-10 -5.19390539e-09 -2.89164036e-09] [ 1.44456298e-10 5.19390539e-09 -2.89164036e-09] [ 5.19390539e-09 1.44456298e-10 2.89164036e-09] [-5.19390539e-09 -1.44456298e-10 2.89164036e-09] [ 1.44456298e-10 -5.19390539e-09 2.89164036e-09] [-1.44456298e-10 5.19390539e-09 2.89164036e-09]] stress = [-4.16817793e-11 -4.16817793e-11 2.33006022e-11 4.55831762e-27 8.25389463e-47 3.64392171e-62] energy per atom = -6.343055220089904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0