element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -141.463486 10.0341 BFGS: 1 15:07:00 -143.207665 0.8393 BFGS: 2 15:07:00 -143.335305 0.7362 BFGS: 3 15:07:00 -143.655572 0.5046 BFGS: 4 15:07:00 -143.744621 0.7809 BFGS: 5 15:07:00 -143.873271 1.0021 BFGS: 6 15:07:00 -144.050598 0.5140 BFGS: 7 15:07:00 -144.100960 0.9015 BFGS: 8 15:07:00 -144.132868 0.2585 BFGS: 9 15:07:01 -144.142128 0.1260 BFGS: 10 15:07:01 -144.150781 0.1389 BFGS: 11 15:07:01 -144.157718 0.1642 BFGS: 12 15:07:01 -144.166695 0.1889 BFGS: 13 15:07:01 -144.175835 0.2161 BFGS: 14 15:07:01 -144.184240 0.1707 BFGS: 15 15:07:01 -144.189821 0.1674 BFGS: 16 15:07:01 -144.193978 0.1353 BFGS: 17 15:07:01 -144.205015 0.1326 BFGS: 18 15:07:02 -144.207814 0.1331 BFGS: 19 15:07:02 -144.210991 0.1277 BFGS: 20 15:07:02 -144.213654 0.1222 BFGS: 21 15:07:02 -144.221934 0.1443 BFGS: 22 15:07:02 -144.231355 0.1894 BFGS: 23 15:07:02 -144.241995 0.2201 BFGS: 24 15:07:03 -144.253535 0.2411 BFGS: 25 15:07:03 -144.265608 0.2543 BFGS: 26 15:07:03 -144.277852 0.2605 BFGS: 27 15:07:03 -144.289909 0.2598 BFGS: 28 15:07:04 -144.301415 0.2523 BFGS: 29 15:07:04 -144.312005 0.2373 BFGS: 30 15:07:04 -144.321298 0.2141 BFGS: 31 15:07:05 -144.328895 0.1809 BFGS: 32 15:07:05 -144.334360 0.1618 BFGS: 33 15:07:05 -144.338379 0.1299 BFGS: 34 15:07:06 -144.339181 0.1106 BFGS: 35 15:07:06 -144.340075 0.1024 BFGS: 36 15:07:06 -144.344284 0.0765 BFGS: 37 15:07:07 -144.346212 0.0802 BFGS: 38 15:07:07 -144.349866 0.0784 BFGS: 39 15:07:07 -144.352578 0.0639 BFGS: 40 15:07:07 -144.355067 0.0313 BFGS: 41 15:07:07 -144.355955 0.0158 BFGS: 42 15:07:07 -144.356168 0.0122 BFGS: 43 15:07:08 -144.356219 0.0078 BFGS: 44 15:07:08 -144.356205 0.0061 BFGS: 45 15:07:08 -144.356188 0.0049 BFGS: 46 15:07:08 -144.356178 0.0039 BFGS: 47 15:07:09 -144.356168 0.0052 BFGS: 48 15:07:09 -144.356168 0.0090 BFGS: 49 15:07:09 -144.356194 0.0123 BFGS: 50 15:07:10 -144.356256 0.0116 BFGS: 51 15:07:10 -144.356324 0.0059 BFGS: 52 15:07:10 -144.356351 0.0012 BFGS: 53 15:07:10 -144.356352 0.0001 BFGS: 54 15:07:11 -144.356351 0.0000 BFGS: 55 15:07:11 -144.356350 0.0000 BFGS: 56 15:07:11 -144.356350 0.0000 BFGS: 57 15:07:11 -144.356350 0.0000 BFGS: 58 15:07:12 -144.356350 0.0000 Minimization converged after 58 steps. Maximum force component: 4.052450515880535e-09 eV/Angstrom Maximum stress component: 1.2972722213321536e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.5 0.05882809 0. ] [0.5 0.94117191 0.5 ] [0.94117191 0.5 0.75 ] [0.05882809 0.5 0.25 ] [0.30286065 0.30286065 0.625 ] [0.69713935 0.69713935 0.125 ] [0.69713935 0.30286065 0.375 ] [0.30286065 0.69713935 0.875 ] [0.78869046 0.20814171 0.13241139] [0.21130954 0.79185829 0.63241139] [0.79185829 0.78869046 0.88241139] [0.20814171 0.21130954 0.38241139] [0.21130954 0.20814171 0.86758861] [0.78869046 0.79185829 0.36758861] [0.20814171 0.78869046 0.11758861] [0.79185829 0.21130954 0.61758861] [0.52157452 0.97986229 0.09888206] [0.47842548 0.02013771 0.59888206] [0.02013771 0.52157452 0.84888206] [0.97986229 0.47842548 0.34888206] [0.47842548 0.97986229 0.90111794] [0.52157452 0.02013771 0.40111794] [0.97986229 0.52157452 0.15111794] [0.02013771 0.47842548 0.65111794]] cellpar = Cell([[4.5956803669639426, -8.235279281714413e-36, -4.910547901317448e-37], [1.444048141011999e-35, 4.595680366963946, -1.161140431660102e-17], [-4.997782057336381e-36, -3.714049770142215e-17, 15.804436643612341]]) forces = [[ 9.06338144e-31 -1.58709185e-09 4.05980189e-27] [-4.53169072e-31 1.58709185e-09 -4.00993188e-27] [ 1.58709185e-09 -2.81470777e-45 -1.24675022e-29] [-1.58709185e-09 2.78540909e-45 2.49350044e-29] [-9.22553858e-10 -9.22553858e-10 2.35585121e-27] [ 9.22553858e-10 9.22553858e-10 -2.33091621e-27] [ 9.22553858e-10 -9.22553858e-10 2.35585121e-27] [-9.22553858e-10 9.22553858e-10 -2.34338371e-27] [ 7.79317228e-10 1.78747713e-09 1.14109753e-09] [-7.79317228e-10 -1.78747713e-09 1.14109753e-09] [-1.78747713e-09 7.79317228e-10 1.14109753e-09] [ 1.78747713e-09 -7.79317228e-10 1.14109753e-09] [-7.79317228e-10 1.78747713e-09 -1.14109753e-09] [ 7.79317228e-10 -1.78747713e-09 -1.14109753e-09] [ 1.78747713e-09 7.79317228e-10 -1.14109753e-09] [-1.78747713e-09 -7.79317228e-10 -1.14109753e-09] [ 2.00319693e-09 -4.05245052e-09 -3.24065860e-09] [-2.00319693e-09 4.05245052e-09 -3.24065860e-09] [ 4.05245052e-09 2.00319693e-09 -3.24065860e-09] [-4.05245052e-09 -2.00319693e-09 -3.24065860e-09] [-2.00319693e-09 -4.05245052e-09 3.24065860e-09] [ 2.00319693e-09 4.05245052e-09 3.24065860e-09] [-4.05245052e-09 2.00319693e-09 3.24065860e-09] [ 4.05245052e-09 -2.00319693e-09 3.24065860e-09]] stress = [ 1.21460213e-10 1.21460213e-10 1.29727222e-10 -7.27668587e-27 2.17220893e-32 -3.76462111e-48] energy per atom = -5.918834822463006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0