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 17:36:30 -226.954985 6.099387 BFGS: 1 17:36:30 -228.868228 1.114411 BFGS: 2 17:36:31 -228.976541 0.667832 BFGS: 3 17:36:31 -229.118712 0.938092 BFGS: 4 17:36:32 -229.321863 0.842526 BFGS: 5 17:36:32 -229.346180 0.257876 BFGS: 6 17:36:33 -229.362478 0.251779 BFGS: 7 17:36:34 -229.387432 0.254952 BFGS: 8 17:36:35 -229.390314 0.105610 BFGS: 9 17:36:36 -229.394444 0.133381 BFGS: 10 17:36:37 -229.396618 0.157858 BFGS: 11 17:36:37 -229.398890 0.096894 BFGS: 12 17:36:37 -229.399913 0.083224 BFGS: 13 17:36:37 -229.396503 0.124137 BFGS: 14 17:36:37 -229.400129 0.088273 BFGS: 15 17:36:37 -229.400734 0.092657 BFGS: 16 17:36:37 -229.402605 0.110959 BFGS: 17 17:36:37 -229.403747 0.117630 BFGS: 18 17:36:37 -229.403667 0.115153 BFGS: 19 17:36:38 -229.405317 0.103868 BFGS: 20 17:36:38 -229.409522 0.100591 BFGS: 21 17:36:39 -229.412782 0.152550 BFGS: 22 17:36:39 -229.416827 0.161798 BFGS: 23 17:36:40 -229.421707 0.136826 BFGS: 24 17:36:41 -229.425803 0.071484 BFGS: 25 17:36:42 -229.427095 0.011399 BFGS: 26 17:36:42 -229.427215 0.002156 BFGS: 27 17:36:43 -229.427250 0.001766 BFGS: 28 17:36:44 -229.427255 0.001702 BFGS: 29 17:36:45 -229.427277 0.001396 BFGS: 30 17:36:46 -229.427303 0.002930 BFGS: 31 17:36:48 -229.427378 0.005869 BFGS: 32 17:36:48 -229.427529 0.009492 BFGS: 33 17:36:50 -229.427853 0.013432 BFGS: 34 17:36:51 -229.428418 0.014516 BFGS: 35 17:36:53 -229.429211 0.008929 BFGS: 36 17:36:54 -229.430126 0.002751 BFGS: 37 17:36:55 -229.433058 0.050331 BFGS: 38 17:36:56 -229.437734 0.085283 BFGS: 39 17:36:57 -229.445048 0.147082 BFGS: 40 17:36:59 -229.451489 0.051760 BFGS: 41 17:37:01 -229.458568 0.057598 BFGS: 42 17:37:02 -229.462650 0.051941 BFGS: 43 17:37:04 -229.461633 0.006455 BFGS: 44 17:37:05 -229.462120 0.006760 BFGS: 45 17:37:06 -229.462212 0.001942 BFGS: 46 17:37:07 -229.462222 0.000720 BFGS: 47 17:37:08 -229.462214 0.000059 BFGS: 48 17:37:09 -229.462213 0.000013 BFGS: 49 17:37:11 -229.462213 0.000002 BFGS: 50 17:37:12 -229.462213 0.000000 BFGS: 51 17:37:14 -229.462213 0.000000 BFGS: 52 17:37:15 -229.462213 0.000000 BFGS: 53 17:37:16 -229.462213 0.000000 Minimization converged after 53 steps. Maximum force component: 3.4650654620519182e-09 eV/Angstrom Maximum stress component: 2.6068334863824822e-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 1.45442825e-32 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 1.49345863e-32 1.90739748e-01] [5.00000000e-01 5.00000000e-01 8.57406415e-01] [8.08091687e-01 3.53234879e-32 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 0.00000000e+00] [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([[6.849647287761014, 6.943861139918895e-18, 1.6415747269552232e-37], [-3.424823643880507, 5.931968558164218, -2.50631765991629e-37], [1.9075038896816863e-36, 6.716302853335087e-36, 13.33823453387412]]) forces = [[-6.78273647e-47 -2.38819499e-46 -4.74283331e-10] [ 1.68856842e-31 -2.92468630e-31 -4.74283331e-10] [-4.50284913e-31 3.89958174e-31 -4.74283331e-10] [-1.16089079e-31 2.01072183e-31 4.74283331e-10] [-2.25142457e-31 2.38591260e-46 4.74283331e-10] [-3.37713685e-31 1.94979087e-31 4.74283331e-10] [-1.15360421e-09 -1.15699286e-27 -1.12234792e-28] [ 5.76802105e-10 -9.99050552e-10 4.22109122e-47] [ 5.76802105e-10 9.99050552e-10 4.48939169e-28] [ 1.15360421e-09 1.16947152e-27 -1.12234792e-28] [-5.76802105e-10 9.99050552e-10 -4.22109122e-47] [-5.76802105e-10 -9.99050552e-10 -2.24469584e-28] [-1.16885566e-26 1.18064844e-10 -1.12234792e-28] [-1.02247154e-10 -5.90324221e-11 -7.73069883e-49] [ 1.02247154e-10 -5.90324221e-11 4.12780567e-48] [ 1.16885566e-26 -1.18064844e-10 -1.12234792e-28] [ 1.02247154e-10 5.90324221e-11 7.73069883e-49] [-1.02247154e-10 5.90324221e-11 -4.12780567e-48] [ 2.07780293e-27 -2.60324817e-10 1.12234792e-28] [ 2.25447904e-10 1.30162408e-10 1.70456563e-48] [-2.25447904e-10 1.30162408e-10 -9.10152603e-48] [-9.51178309e-27 2.60324817e-10 -7.39696040e-48] [-2.25447904e-10 -1.30162408e-10 -1.70456563e-48] [ 2.25447904e-10 -1.30162408e-10 9.10152603e-48] [ 2.73206260e-10 -3.46506546e-09 8.64659210e-11] [ 2.86423159e-09 1.96913629e-09 8.64659210e-11] [-3.13743785e-09 1.49592917e-09 8.64659210e-11] [-2.73206260e-10 3.46506546e-09 8.64659210e-11] [-2.86423159e-09 -1.96913629e-09 8.64659210e-11] [ 3.13743785e-09 -1.49592917e-09 8.64659210e-11] [-3.13743785e-09 -1.49592917e-09 -8.64659210e-11] [ 2.73206260e-10 3.46506546e-09 -8.64659210e-11] [ 2.86423159e-09 -1.96913629e-09 -8.64659210e-11] [ 3.13743785e-09 1.49592917e-09 -8.64659210e-11] [-2.73206260e-10 -3.46506546e-09 -8.64659210e-11] [-2.86423159e-09 1.96913629e-09 -8.64659210e-11]] stress = [ 1.08982777e-11 1.08982777e-11 -2.60683349e-11 3.32339520e-33 5.75628935e-33 -3.54260303e-27] energy per atom = -6.277937268835383 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_181_fhij_k, while relaxed is A2B_hP36_181_fgij_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.