element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', '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: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] 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. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 15:07:01 -156.302514 19.9352 BFGS: 1 15:07:02 -157.487356 3.9376 BFGS: 2 15:07:02 -157.873554 3.6488 BFGS: 3 15:07:02 -158.103031 8.9042 BFGS: 4 15:07:02 -158.327808 2.4403 BFGS: 5 15:07:02 -158.444429 1.2871 BFGS: 6 15:07:03 -158.494062 1.3378 BFGS: 7 15:07:03 -158.509337 0.4260 BFGS: 8 15:07:03 -158.526908 0.3915 BFGS: 9 15:07:03 -158.568985 0.6032 BFGS: 10 15:07:03 -158.598025 0.6425 BFGS: 11 15:07:03 -158.627917 0.5240 BFGS: 12 15:07:03 -158.658111 0.3139 BFGS: 13 15:07:03 -158.687549 0.2698 BFGS: 14 15:07:03 -158.712414 0.1721 BFGS: 15 15:07:03 -158.723067 0.1203 BFGS: 16 15:07:03 -158.722671 0.1142 BFGS: 17 15:07:03 -158.722050 0.0950 BFGS: 18 15:07:03 -158.724707 0.0916 BFGS: 19 15:07:03 -158.722900 0.1134 BFGS: 20 15:07:03 -158.732032 0.1097 BFGS: 21 15:07:03 -158.737083 0.1249 BFGS: 22 15:07:03 -158.741749 0.1393 BFGS: 23 15:07:03 -158.745794 0.1490 BFGS: 24 15:07:03 -158.752561 0.1550 BFGS: 25 15:07:03 -158.759670 0.1438 BFGS: 26 15:07:04 -158.765897 0.1277 BFGS: 27 15:07:04 -158.767483 0.0940 BFGS: 28 15:07:04 -158.765050 0.0611 BFGS: 29 15:07:04 -158.763845 0.0512 BFGS: 30 15:07:04 -158.762724 0.0500 BFGS: 31 15:07:04 -158.762740 0.0504 BFGS: 32 15:07:04 -158.764916 0.0608 BFGS: 33 15:07:04 -158.769071 0.0865 BFGS: 34 15:07:04 -158.773945 0.0932 BFGS: 35 15:07:04 -158.778770 0.0822 BFGS: 36 15:07:04 -158.781661 0.0755 BFGS: 37 15:07:04 -158.784163 0.0619 BFGS: 38 15:07:05 -158.785330 0.0582 BFGS: 39 15:07:05 -158.784036 0.0412 BFGS: 40 15:07:05 -158.782949 0.0101 BFGS: 41 15:07:05 -158.782564 0.0060 BFGS: 42 15:07:05 -158.782529 0.0051 BFGS: 43 15:07:05 -158.782504 0.0054 BFGS: 44 15:07:05 -158.782459 0.0053 BFGS: 45 15:07:05 -158.782394 0.0053 BFGS: 46 15:07:05 -158.782314 0.0050 BFGS: 47 15:07:05 -158.782250 0.0062 BFGS: 48 15:07:05 -158.782287 0.0074 BFGS: 49 15:07:05 -158.782469 0.0055 BFGS: 50 15:07:05 -158.782650 0.0020 BFGS: 51 15:07:06 -158.782713 0.0004 BFGS: 52 15:07:06 -158.782719 0.0001 BFGS: 53 15:07:06 -158.782719 0.0000 BFGS: 54 15:07:06 -158.782720 0.0000 BFGS: 55 15:07:06 -158.782720 0.0000 BFGS: 56 15:07:07 -158.782720 0.0000 BFGS: 57 15:07:07 -158.782720 0.0000 BFGS: 58 15:07:08 -158.782720 0.0000 Minimization converged after 58 steps. Maximum force component: 5.966940554021421e-09 eV/Angstrom Maximum stress component: 1.1167056652243077e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [9.21274011e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.43206437e-53 5.00000000e-01] [2.50000000e-01 2.50000000e-01 6.38337902e-01] [7.50000000e-01 7.50000000e-01 8.61662098e-01] [7.50000000e-01 7.50000000e-01 3.61662098e-01] [2.50000000e-01 2.50000000e-01 1.38337902e-01] [3.95418679e-01 9.46550114e-01 2.11946805e-01] [1.04581321e-01 5.53449886e-01 2.11946805e-01] [6.04581321e-01 4.46550114e-01 2.88053195e-01] [8.95418679e-01 5.34498861e-02 2.88053195e-01] [6.04581321e-01 5.34498861e-02 7.88053195e-01] [8.95418679e-01 4.46550114e-01 7.88053195e-01] [3.95418679e-01 5.53449886e-01 7.11946805e-01] [1.04581321e-01 9.46550114e-01 7.11946805e-01] [6.34198888e-01 9.36971474e-01 3.43409004e-01] [8.65801112e-01 5.63028526e-01 3.43409004e-01] [3.65801112e-01 4.36971474e-01 1.56590996e-01] [1.34198888e-01 6.30285259e-02 1.56590996e-01] [3.65801112e-01 6.30285259e-02 6.56590996e-01] [1.34198888e-01 4.36971474e-01 6.56590996e-01] [6.34198888e-01 5.63028526e-01 8.43409004e-01] [8.65801112e-01 9.36971474e-01 8.43409004e-01]] cellpar = Cell([[4.641858434048842, 7.706226899526169e-36, 0.0], [-1.1892493005694119e-34, 7.924407928646248, 0.0], [0.0, 0.0, 8.757798761724741]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.34538070e-65 -1.56281390e-30 -1.07272179e-09] [-3.81124364e-65 2.53957259e-30 1.07272179e-09] [-4.69076140e-65 3.12562781e-30 1.07272179e-09] [ 4.69076140e-65 -3.12562781e-30 -1.07272179e-09] [ 4.80706634e-10 6.33148255e-10 -5.39773771e-10] [-4.80706634e-10 -6.33148255e-10 -5.39773771e-10] [-4.80706634e-10 6.33148255e-10 5.39773771e-10] [ 4.80706634e-10 -6.33148255e-10 5.39773771e-10] [-4.80706634e-10 -6.33148255e-10 5.39773771e-10] [ 4.80706634e-10 6.33148255e-10 5.39773771e-10] [ 4.80706634e-10 -6.33148255e-10 -5.39773771e-10] [-4.80706634e-10 6.33148255e-10 -5.39773771e-10] [-2.15728597e-09 -5.96694055e-09 5.40108836e-09] [ 2.15728597e-09 5.96694055e-09 5.40108836e-09] [ 2.15728597e-09 -5.96694055e-09 -5.40108836e-09] [-2.15728597e-09 5.96694055e-09 -5.40108836e-09] [ 2.15728597e-09 5.96694055e-09 -5.40108836e-09] [-2.15728597e-09 -5.96694055e-09 -5.40108836e-09] [-2.15728597e-09 5.96694055e-09 5.40108836e-09] [ 2.15728597e-09 -5.96694055e-09 5.40108836e-09]] stress = [-3.90151584e-11 1.11670567e-10 1.12467813e-11 0.00000000e+00 0.00000000e+00 -8.57830947e-32] energy per atom = -6.519933547546997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0