element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_181_fhij_k Parameter names: ['a', 'c/a', 'z1', 'x2', '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: ['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384'] 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 = [[0.5 0. 0.80320827] [0.8165556 0. 0.5 ] [0.81232594 0.62465188 0. ] [0.60639 0.21278 0.5 ] [0.59502244 0.77236726 0.45096384]] spacegroup = 181 cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]] ========================================= Step Time Energy fmax BFGS: 0 14:30:36 -226.954985 6.0994 BFGS: 1 14:30:37 -228.868228 1.1144 BFGS: 2 14:30:37 -228.976541 0.6678 BFGS: 3 14:30:37 -229.118712 0.9381 BFGS: 4 14:30:38 -229.321863 0.8425 BFGS: 5 14:30:38 -229.346180 0.2579 BFGS: 6 14:30:38 -229.362478 0.2518 BFGS: 7 14:30:38 -229.387432 0.2550 BFGS: 8 14:30:38 -229.390314 0.1056 BFGS: 9 14:30:38 -229.394444 0.1334 BFGS: 10 14:30:38 -229.396618 0.1579 BFGS: 11 14:30:38 -229.398890 0.0969 BFGS: 12 14:30:38 -229.399913 0.0832 BFGS: 13 14:30:38 -229.396503 0.1241 BFGS: 14 14:30:38 -229.400129 0.0883 BFGS: 15 14:30:38 -229.400734 0.0927 BFGS: 16 14:30:38 -229.402605 0.1110 BFGS: 17 14:30:38 -229.403747 0.1176 BFGS: 18 14:30:39 -229.403667 0.1152 BFGS: 19 14:30:39 -229.405317 0.1039 BFGS: 20 14:30:40 -229.409522 0.1006 BFGS: 21 14:30:40 -229.412782 0.1525 BFGS: 22 14:30:41 -229.416827 0.1618 BFGS: 23 14:30:41 -229.421707 0.1368 BFGS: 24 14:30:41 -229.425803 0.0715 BFGS: 25 14:30:42 -229.427095 0.0114 BFGS: 26 14:30:42 -229.427215 0.0022 BFGS: 27 14:30:42 -229.427250 0.0018 BFGS: 28 14:30:43 -229.427255 0.0017 BFGS: 29 14:30:43 -229.427277 0.0014 BFGS: 30 14:30:43 -229.427303 0.0029 BFGS: 31 14:30:44 -229.427378 0.0059 BFGS: 32 14:30:44 -229.427529 0.0095 BFGS: 33 14:30:45 -229.427853 0.0134 BFGS: 34 14:30:45 -229.428418 0.0145 BFGS: 35 14:30:45 -229.429211 0.0089 BFGS: 36 14:30:45 -229.430126 0.0028 BFGS: 37 14:30:46 -229.433058 0.0503 BFGS: 38 14:30:46 -229.437734 0.0853 BFGS: 39 14:30:46 -229.445048 0.1471 BFGS: 40 14:30:47 -229.451489 0.0518 BFGS: 41 14:30:47 -229.458568 0.0576 BFGS: 42 14:30:47 -229.462650 0.0519 BFGS: 43 14:30:47 -229.461633 0.0065 BFGS: 44 14:30:48 -229.462120 0.0068 BFGS: 45 14:30:48 -229.462212 0.0019 BFGS: 46 14:30:48 -229.462222 0.0007 BFGS: 47 14:30:48 -229.462214 0.0001 BFGS: 48 14:30:49 -229.462213 0.0000 BFGS: 49 14:30:49 -229.462213 0.0000 BFGS: 50 14:30:49 -229.462213 0.0000 BFGS: 51 14:30:50 -229.462213 0.0000 BFGS: 52 14:30:50 -229.462213 0.0000 BFGS: 53 14:30:50 -229.462213 0.0000 Minimization converged after 53 steps. Maximum force component: 3.4624117576247395e-09 eV/Angstrom Maximum stress component: 2.2572573955168752e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 8.09260252e-01] [1.00000000e+00 5.00000000e-01 1.42593585e-01] [5.00000000e-01 5.00000000e-01 4.75926919e-01] [1.00000000e+00 5.00000000e-01 5.24073081e-01] [5.00000000e-01 6.96419536e-33 1.90739748e-01] [5.00000000e-01 5.00000000e-01 8.57406415e-01] [8.08091687e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.08091687e-01 8.33333333e-01] [1.91908313e-01 1.91908313e-01 1.66666667e-01] [1.91908313e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 1.91908313e-01 8.33333333e-01] [8.08091687e-01 8.08091687e-01 1.66666667e-01] [8.03615819e-01 6.07231638e-01 0.00000000e+00] [3.92768362e-01 1.96384181e-01 3.33333333e-01] [8.03615819e-01 1.96384181e-01 6.66666667e-01] [1.96384181e-01 3.92768362e-01 9.67684545e-34] [6.07231638e-01 8.03615819e-01 3.33333333e-01] [1.96384181e-01 8.03615819e-01 6.66666667e-01] [6.08369236e-01 2.16738471e-01 5.00000000e-01] [7.83261529e-01 3.91630764e-01 8.33333333e-01] [6.08369236e-01 3.91630764e-01 1.66666667e-01] [3.91630764e-01 7.83261529e-01 5.00000000e-01] [2.16738471e-01 6.08369236e-01 8.33333333e-01] [3.91630764e-01 6.08369236e-01 1.66666667e-01] [5.91514784e-01 7.65131824e-01 4.51463076e-01] [2.34868176e-01 8.26382959e-01 7.84796410e-01] [1.73617041e-01 4.08485216e-01 1.18129743e-01] [4.08485216e-01 2.34868176e-01 4.51463076e-01] [7.65131824e-01 1.73617041e-01 7.84796410e-01] [8.26382959e-01 5.91514784e-01 1.18129743e-01] [7.65131824e-01 5.91514784e-01 8.81870257e-01] [8.26382959e-01 2.34868176e-01 5.48536924e-01] [4.08485216e-01 1.73617041e-01 2.15203590e-01] [2.34868176e-01 4.08485216e-01 8.81870257e-01] [1.73617041e-01 7.65131824e-01 5.48536924e-01] [5.91514784e-01 8.26382959e-01 2.15203590e-01]] cellpar = Cell([[6.849647287756314, -3.5150506204099374e-19, -2.3944768790262762e-37], [-3.424823643878157, 5.931968558160151, -5.364252777097164e-37], [-2.0835790163152957e-36, -9.991409103927992e-37, 13.338234533863131]]) forces = [[ 7.88737316e-47 3.78224062e-47 -5.04917895e-10] [ 2.25142457e-31 -3.89958174e-31 -5.04917895e-10] [-2.25142457e-30 -7.79916348e-31 -5.04917895e-10] [-7.88737316e-47 -3.78224062e-47 5.04917895e-10] [ 4.50284913e-31 -3.78455136e-47 5.04917895e-10] [-6.75427370e-31 2.33974904e-30 5.04917895e-10] [-1.19037649e-09 6.18667642e-29 -1.40293490e-29] [ 5.95188244e-10 -1.03089628e-09 -2.80586980e-29] [ 5.95188244e-10 1.03089628e-09 -1.34836277e-46] [ 1.19037649e-09 -6.10868478e-29 5.61173961e-29] [-5.95188244e-10 1.03089628e-09 -9.32234919e-47] [-5.95188244e-10 -1.03089628e-09 1.34836277e-46] [ 6.04978138e-27 1.15891580e-10 -5.61173961e-29] [-1.00365053e-10 -5.79457902e-11 9.91804946e-48] [ 1.00365053e-10 -5.79457902e-11 2.90099331e-48] [-3.00406805e-26 -1.15891580e-10 2.80586980e-29] [ 1.00365053e-10 5.79457902e-11 -9.91804946e-48] [-1.00365053e-10 5.79457902e-11 -2.90099331e-48] [-2.38828292e-27 -2.44197285e-10 2.70112413e-47] [ 2.11481052e-10 1.22098643e-10 -2.80586980e-29] [-2.11481052e-10 1.22098643e-10 -6.11273647e-48] [-4.93105054e-26 2.44197285e-10 -2.80586980e-29] [-2.11481052e-10 -1.22098643e-10 2.08985048e-47] [ 2.11481052e-10 -1.22098643e-10 5.61173961e-29] [ 2.00094945e-10 -3.46241176e-09 8.38104359e-11] [ 2.89848907e-09 1.90449318e-09 8.38104359e-11] [-3.09858401e-09 1.55791857e-09 8.38104359e-11] [-2.00094945e-10 3.46241176e-09 8.38104359e-11] [-2.89848907e-09 -1.90449318e-09 8.38104359e-11] [ 3.09858401e-09 -1.55791857e-09 8.38104359e-11] [-3.09858401e-09 -1.55791857e-09 -8.38104359e-11] [ 2.00094945e-10 3.46241176e-09 -8.38104359e-11] [ 2.89848907e-09 -1.90449318e-09 -8.38104359e-11] [ 3.09858401e-09 1.55791857e-09 -8.38104359e-11] [-2.00094945e-10 -3.46241176e-09 -8.38104359e-11] [-2.89848907e-09 1.90449318e-09 -8.38104359e-11]] stress = [ 1.41922782e-11 1.41922782e-11 -2.25725740e-11 -1.43635194e-46 -4.78321404e-47 -1.90537271e-27] energy per atom = -6.277937268836246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0