element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] 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 = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 15:42:30 -276.249214 42.7527 BFGS: 1 15:42:32 -290.912839 10.3921 BFGS: 2 15:42:32 -296.770243 3.4469 BFGS: 3 15:42:33 -296.853798 3.2641 BFGS: 4 15:42:34 -297.669245 1.2727 BFGS: 5 15:42:36 -297.893527 1.9868 BFGS: 6 15:42:39 -297.971213 2.7010 BFGS: 7 15:42:42 -298.158083 0.6923 BFGS: 8 15:42:45 -298.235776 0.5667 BFGS: 9 15:42:47 -298.318959 0.5440 BFGS: 10 15:42:47 -298.341628 0.4266 BFGS: 11 15:42:50 -298.400749 0.5164 BFGS: 12 15:42:52 -298.446439 0.5610 BFGS: 13 15:42:53 -298.487720 0.5576 BFGS: 14 15:42:55 -298.524360 0.4987 BFGS: 15 15:42:57 -298.555476 0.4030 BFGS: 16 15:42:58 -298.587645 0.4884 BFGS: 17 15:42:59 -298.627691 0.4695 BFGS: 18 15:43:01 -298.649586 0.3046 BFGS: 19 15:43:03 -298.663998 0.2500 BFGS: 20 15:43:05 -298.691959 0.2549 BFGS: 21 15:43:08 -298.711374 0.2284 BFGS: 22 15:43:10 -298.721512 0.1944 BFGS: 23 15:43:11 -298.725477 0.1767 BFGS: 24 15:43:14 -298.727777 0.1732 BFGS: 25 15:43:16 -298.730431 0.1802 BFGS: 26 15:43:18 -298.733006 0.1956 BFGS: 27 15:43:20 -298.735584 0.2095 BFGS: 28 15:43:23 -298.739035 0.2125 BFGS: 29 15:43:25 -298.744904 0.2030 BFGS: 30 15:43:27 -298.751592 0.2301 BFGS: 31 15:43:28 -298.758763 0.2268 BFGS: 32 15:43:30 -298.765904 0.2094 BFGS: 33 15:43:31 -298.772647 0.1923 BFGS: 34 15:43:33 -298.778803 0.1844 BFGS: 35 15:43:34 -298.784305 0.1869 BFGS: 36 15:43:36 -298.789138 0.1948 BFGS: 37 15:43:38 -298.793297 0.2015 BFGS: 38 15:43:40 -298.796759 0.2013 BFGS: 39 15:43:42 -298.799469 0.1890 BFGS: 40 15:43:44 -298.801316 0.1555 BFGS: 41 15:43:45 -298.802091 0.1138 BFGS: 42 15:43:46 -298.802784 0.0560 BFGS: 43 15:43:48 -298.803153 0.0208 BFGS: 44 15:43:50 -298.803321 0.0099 BFGS: 45 15:43:51 -298.803412 0.0042 BFGS: 46 15:43:53 -298.803454 0.0012 BFGS: 47 15:43:54 -298.803460 0.0005 BFGS: 48 15:43:57 -298.803458 0.0001 BFGS: 49 15:44:00 -298.803458 0.0000 BFGS: 50 15:44:01 -298.803458 0.0000 BFGS: 51 15:44:03 -298.803458 0.0000 BFGS: 52 15:44:06 -298.803458 0.0000 BFGS: 53 15:44:07 -298.803458 0.0000 BFGS: 54 15:44:09 -298.803458 0.0000 BFGS: 55 15:44:10 -298.803458 0.0000 BFGS: 56 15:44:11 -298.803458 0.0000 BFGS: 57 15:44:13 -298.803458 0.0000 Minimization converged after 57 steps. Maximum force component: 6.065807208554689e-09 eV/Angstrom Maximum stress component: 1.1820492702763284e-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', '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 = [[6.24511495e-01 6.24511495e-01 0.00000000e+00] [3.75488505e-01 3.75488505e-01 0.00000000e+00] [3.75488505e-01 6.24511495e-01 0.00000000e+00] [6.24511495e-01 3.75488505e-01 0.00000000e+00] [8.75488505e-01 8.75488505e-01 0.00000000e+00] [1.24511495e-01 1.24511495e-01 1.30814534e-34] [1.24511495e-01 8.75488505e-01 2.22663037e-35] [8.75488505e-01 1.24511495e-01 4.17493194e-35] [6.84200952e-01 6.84200952e-01 5.00000000e-01] [3.15799048e-01 3.15799048e-01 5.00000000e-01] [3.15799048e-01 6.84200952e-01 5.00000000e-01] [6.84200952e-01 3.15799048e-01 5.00000000e-01] [8.15799048e-01 8.15799048e-01 5.00000000e-01] [1.84200952e-01 1.84200952e-01 5.00000000e-01] [1.84200952e-01 8.15799048e-01 5.00000000e-01] [8.15799048e-01 1.84200952e-01 5.00000000e-01] [2.40608228e-01 6.91035512e-33 5.00000000e-01] [7.59391772e-01 1.62055650e-32 5.00000000e-01] [0.00000000e+00 2.40608228e-01 5.00000000e-01] [1.53022555e-33 7.59391772e-01 5.00000000e-01] [2.59391772e-01 5.00000000e-01 5.00000000e-01] [7.40608228e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.59391772e-01 5.00000000e-01] [5.00000000e-01 7.40608228e-01 5.00000000e-01] [6.58048945e-01 1.58048945e-01 8.57611386e-01] [3.41951055e-01 8.41951055e-01 8.57611386e-01] [8.41951055e-01 6.58048945e-01 8.57611386e-01] [1.58048945e-01 3.41951055e-01 8.57611386e-01] [3.41951055e-01 1.58048945e-01 1.42388614e-01] [6.58048945e-01 8.41951055e-01 1.42388614e-01] [1.58048945e-01 6.58048945e-01 1.42388614e-01] [8.41951055e-01 3.41951055e-01 1.42388614e-01] [3.98681326e-01 2.74484828e-01 2.50525808e-01] [6.01318674e-01 7.25515172e-01 2.50525808e-01] [7.25515172e-01 3.98681326e-01 2.50525808e-01] [2.74484828e-01 6.01318674e-01 2.50525808e-01] [6.01318674e-01 2.74484828e-01 7.49474192e-01] [3.98681326e-01 7.25515172e-01 7.49474192e-01] [2.74484828e-01 3.98681326e-01 7.49474192e-01] [7.25515172e-01 6.01318674e-01 7.49474192e-01] [1.01318674e-01 2.25515172e-01 7.49474192e-01] [8.98681326e-01 7.74484828e-01 7.49474192e-01] [7.74484828e-01 1.01318674e-01 7.49474192e-01] [2.25515172e-01 8.98681326e-01 7.49474192e-01] [8.98681326e-01 2.25515172e-01 2.50525808e-01] [1.01318674e-01 7.74484828e-01 2.50525808e-01] [2.25515172e-01 1.01318674e-01 2.50525808e-01] [7.74484828e-01 8.98681326e-01 2.50525808e-01]] cellpar = Cell([[12.618234038546072, -1.1957290873400379e-34, 2.7215057088878124e-36], [3.039388036350245e-35, 12.618234038546074, -7.446071855863738e-19], [2.228476356880681e-53, -2.7017931333427592e-19, 4.324763490156686]]) forces = [[-6.52050961e-10 -6.52050961e-10 3.89042503e-29] [ 6.52050961e-10 6.52050961e-10 -3.78914206e-29] [ 6.52050961e-10 -6.52050961e-10 3.84777957e-29] [-6.52050961e-10 6.52050961e-10 -3.76248865e-29] [ 6.52050961e-10 6.52050961e-10 -3.84777957e-29] [-6.52050961e-10 -6.52050961e-10 3.67719773e-29] [-6.52050961e-10 6.52050961e-10 -3.84777957e-29] [ 6.52050961e-10 -6.52050961e-10 3.76248865e-29] [-1.25007701e-09 -1.25007701e-09 7.20617406e-29] [ 1.25007701e-09 1.25007701e-09 -7.37675590e-29] [ 1.25007701e-09 -1.25007701e-09 7.29146498e-29] [-1.25007701e-09 1.25007701e-09 -7.54733775e-29] [ 1.25007701e-09 1.25007701e-09 -7.20617406e-29] [-1.25007701e-09 -1.25007701e-09 7.37675590e-29] [-1.25007701e-09 1.25007701e-09 -7.35543317e-29] [ 1.25007701e-09 -1.25007701e-09 7.46204683e-29] [-3.49332575e-11 3.30714832e-46 5.11745526e-30] [ 3.49332575e-11 -3.98161261e-29 1.70581842e-30] [-1.99080631e-29 -3.49332575e-11 2.06142591e-30] [ 5.97241892e-29 3.49332575e-11 -1.20851669e-30] [ 3.49332575e-11 3.98161261e-29 3.41163684e-30] [-3.49332575e-11 3.98161261e-29 -1.70581842e-30] [-1.99080631e-29 3.49332575e-11 -2.06142591e-30] [ 5.97241892e-29 -3.49332575e-11 3.55607484e-31] [-3.73677663e-10 -3.73677663e-10 6.84209314e-10] [ 3.73677663e-10 3.73677663e-10 6.84209314e-10] [ 3.73677663e-10 -3.73677663e-10 6.84209314e-10] [-3.73677663e-10 3.73677663e-10 6.84209314e-10] [ 3.73677663e-10 -3.73677663e-10 -6.84209314e-10] [-3.73677663e-10 3.73677663e-10 -6.84209314e-10] [-3.73677663e-10 -3.73677663e-10 -6.84209314e-10] [ 3.73677663e-10 3.73677663e-10 -6.84209314e-10] [-2.82993461e-09 -6.06580721e-09 2.43056676e-09] [ 2.82993461e-09 6.06580721e-09 2.43056676e-09] [ 6.06580721e-09 -2.82993461e-09 2.43056676e-09] [-6.06580721e-09 2.82993461e-09 2.43056676e-09] [ 2.82993461e-09 -6.06580721e-09 -2.43056676e-09] [-2.82993461e-09 6.06580721e-09 -2.43056676e-09] [-6.06580721e-09 -2.82993461e-09 -2.43056676e-09] [ 6.06580721e-09 2.82993461e-09 -2.43056676e-09] [ 2.82993461e-09 6.06580721e-09 -2.43056676e-09] [-2.82993461e-09 -6.06580721e-09 -2.43056676e-09] [-6.06580721e-09 2.82993461e-09 -2.43056676e-09] [ 6.06580721e-09 -2.82993461e-09 -2.43056676e-09] [-2.82993461e-09 6.06580721e-09 2.43056676e-09] [ 2.82993461e-09 -6.06580721e-09 2.43056676e-09] [ 6.06580721e-09 2.82993461e-09 2.43056676e-09] [-6.06580721e-09 -2.82993461e-09 2.43056676e-09]] stress = [-1.79832620e-12 -1.79832620e-12 -1.18204927e-10 2.11231483e-28 -6.22833984e-65 5.66107703e-64] energy per atom = -6.129058938317577 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0