element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/a', 'x1', '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: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 15:42:28 -434.981180 1.6149 BFGS: 1 15:42:29 -435.601781 0.8564 BFGS: 2 15:42:30 -435.866147 0.6569 BFGS: 3 15:42:31 -435.897675 0.5943 BFGS: 4 15:42:31 -435.923193 0.5353 BFGS: 5 15:42:31 -435.957098 0.4680 BFGS: 6 15:42:32 -435.996376 0.4119 BFGS: 7 15:42:33 -436.035882 0.3693 BFGS: 8 15:42:33 -436.075262 0.3338 BFGS: 9 15:42:34 -436.113546 0.3020 BFGS: 10 15:42:34 -436.149940 0.2721 BFGS: 11 15:42:35 -436.183868 0.2495 BFGS: 12 15:42:35 -436.214863 0.2415 BFGS: 13 15:42:36 -436.242577 0.2265 BFGS: 14 15:42:37 -436.266667 0.2056 BFGS: 15 15:42:39 -436.286942 0.1792 BFGS: 16 15:42:41 -436.303237 0.1473 BFGS: 17 15:42:43 -436.315594 0.1097 BFGS: 18 15:42:46 -436.324591 0.0881 BFGS: 19 15:42:47 -436.331088 0.1101 BFGS: 20 15:42:48 -436.341883 0.1364 BFGS: 21 15:42:50 -436.354155 0.1395 BFGS: 22 15:42:53 -436.363750 0.1037 BFGS: 23 15:42:56 -436.368908 0.0595 BFGS: 24 15:42:57 -436.371337 0.0520 BFGS: 25 15:42:59 -436.372474 0.0439 BFGS: 26 15:43:01 -436.372984 0.0528 BFGS: 27 15:43:02 -436.373368 0.0583 BFGS: 28 15:43:04 -436.373872 0.0625 BFGS: 29 15:43:07 -436.374479 0.0642 BFGS: 30 15:43:08 -436.375097 0.0630 BFGS: 31 15:43:10 -436.375724 0.0601 BFGS: 32 15:43:11 -436.376590 0.0564 BFGS: 33 15:43:12 -436.378185 0.0563 BFGS: 34 15:43:13 -436.381289 0.0677 BFGS: 35 15:43:15 -436.384966 0.0908 BFGS: 36 15:43:15 -436.388891 0.0943 BFGS: 37 15:43:18 -436.392782 0.0787 BFGS: 38 15:43:19 -436.395675 0.0395 BFGS: 39 15:43:19 -436.396241 0.0112 BFGS: 40 15:43:20 -436.396328 0.0022 BFGS: 41 15:43:22 -436.396340 0.0007 BFGS: 42 15:43:23 -436.396340 0.0002 BFGS: 43 15:43:25 -436.396340 0.0000 BFGS: 44 15:43:27 -436.396340 0.0000 BFGS: 45 15:43:28 -436.396340 0.0000 BFGS: 46 15:43:32 -436.396340 0.0000 BFGS: 47 15:43:34 -436.396340 0.0000 BFGS: 48 15:43:35 -436.396340 0.0000 Minimization converged after 48 steps. Maximum force component: 2.745403285568316e-09 eV/Angstrom Maximum stress component: 8.233712693381569e-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', '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 = [[2.40480854e-01 1.24729443e-33 2.50000000e-01] [7.59519146e-01 2.86635263e-33 2.50000000e-01] [5.00000000e-01 7.40480854e-01 7.50000000e-01] [5.00000000e-01 2.59519146e-01 7.50000000e-01] [2.59519146e-01 5.00000000e-01 2.50000000e-01] [7.40480854e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.59519146e-01 7.50000000e-01] [4.88063754e-17 2.40480854e-01 7.50000000e-01] [8.70949125e-01 3.70949125e-01 2.00354430e-32] [1.29050875e-01 6.29050875e-01 0.00000000e+00] [1.29050875e-01 3.70949125e-01 5.00000000e-01] [8.70949125e-01 6.29050875e-01 5.00000000e-01] [6.29050875e-01 1.29050875e-01 5.00000000e-01] [3.70949125e-01 8.70949125e-01 5.00000000e-01] [3.70949125e-01 1.29050875e-01 0.00000000e+00] [6.29050875e-01 8.70949125e-01 7.77423177e-33] [1.73412514e-01 9.15648374e-01 9.44895658e-01] [8.26587486e-01 8.43516260e-02 9.44895658e-01] [5.84351626e-01 6.73412514e-01 4.44895658e-01] [4.15648374e-01 3.26587486e-01 4.44895658e-01] [8.26587486e-01 9.15648374e-01 5.55104342e-01] [1.73412514e-01 8.43516260e-02 5.55104342e-01] [4.15648374e-01 6.73412514e-01 5.51043416e-02] [5.84351626e-01 3.26587486e-01 5.51043416e-02] [3.26587486e-01 5.84351626e-01 5.55104342e-01] [6.73412514e-01 4.15648374e-01 5.55104342e-01] [9.15648374e-01 8.26587486e-01 5.51043416e-02] [8.43516260e-02 1.73412514e-01 5.51043416e-02] [6.73412514e-01 5.84351626e-01 9.44895658e-01] [3.26587486e-01 4.15648374e-01 9.44895658e-01] [8.43516260e-02 8.26587486e-01 4.44895658e-01] [9.15648374e-01 1.73412514e-01 4.44895658e-01] [2.19199741e-01 5.41848785e-02 6.19750275e-02] [7.80800259e-01 9.45815121e-01 6.19750275e-02] [4.45815121e-01 7.19199741e-01 5.61975028e-01] [5.54184879e-01 2.80800259e-01 5.61975028e-01] [7.80800259e-01 5.41848785e-02 4.38024972e-01] [2.19199741e-01 9.45815121e-01 4.38024972e-01] [5.54184879e-01 7.19199741e-01 9.38024972e-01] [4.45815121e-01 2.80800259e-01 9.38024972e-01] [2.80800259e-01 4.45815121e-01 4.38024972e-01] [7.19199741e-01 5.54184879e-01 4.38024972e-01] [5.41848785e-02 7.80800259e-01 9.38024972e-01] [9.45815121e-01 2.19199741e-01 9.38024972e-01] [7.19199741e-01 4.45815121e-01 6.19750275e-02] [2.80800259e-01 5.54184879e-01 6.19750275e-02] [9.45815121e-01 7.80800259e-01 5.61975028e-01] [5.41848785e-02 2.19199741e-01 5.61975028e-01]] cellpar = Cell([[8.93639811659497, -1.6653521190606384e-36, -3.75927282166477e-40], [-5.13535113440912e-37, 8.936398116594987, 6.606288734593046e-19], [-3.647504811045443e-38, 5.830537936681564e-19, 8.026533300530605]]) forces = [[-6.86245401e-10 1.27771015e-46 -1.58295458e-30] [ 6.86245401e-10 -4.40598444e-31 -7.91477291e-31] [-4.95673250e-31 -6.86245401e-10 -5.15226019e-29] [ 4.40598444e-31 6.86245401e-10 5.15226019e-29] [ 6.86245401e-10 -1.27656028e-46 3.16590916e-30] [-6.86245401e-10 -4.40598444e-31 -3.70324654e-51] [ 4.40598444e-31 6.86245401e-10 5.03353859e-29] [-2.20299222e-31 -6.86245401e-10 -4.99396473e-29] [-1.11381873e-09 -1.11381873e-09 -8.17461447e-29] [ 1.11381873e-09 1.11381873e-09 8.23397527e-29] [ 1.11381873e-09 -1.11381873e-09 -8.26365567e-29] [-1.11381873e-09 1.11381873e-09 8.15482754e-29] [ 1.11381873e-09 1.11381873e-09 8.15482754e-29] [-1.11381873e-09 -1.11381873e-09 -8.23397527e-29] [-1.11381873e-09 1.11381873e-09 8.25376220e-29] [ 1.11381873e-09 -1.11381873e-09 -8.19440141e-29] [ 1.34833249e-09 -6.86395546e-11 1.64233602e-09] [-1.34833249e-09 6.86395546e-11 1.64233602e-09] [ 6.86395546e-11 1.34833249e-09 1.64233602e-09] [-6.86395546e-11 -1.34833249e-09 1.64233602e-09] [-1.34833249e-09 -6.86395546e-11 -1.64233602e-09] [ 1.34833249e-09 6.86395546e-11 -1.64233602e-09] [-6.86395546e-11 1.34833249e-09 -1.64233602e-09] [ 6.86395546e-11 -1.34833249e-09 -1.64233602e-09] [-1.34833249e-09 6.86395546e-11 -1.64233602e-09] [ 1.34833249e-09 -6.86395546e-11 -1.64233602e-09] [-6.86395546e-11 -1.34833249e-09 -1.64233602e-09] [ 6.86395546e-11 1.34833249e-09 -1.64233602e-09] [ 1.34833249e-09 6.86395546e-11 1.64233602e-09] [-1.34833249e-09 -6.86395546e-11 1.64233602e-09] [ 6.86395546e-11 -1.34833249e-09 1.64233602e-09] [-6.86395546e-11 1.34833249e-09 1.64233602e-09] [-2.10832446e-09 -2.74540329e-09 5.72053046e-10] [ 2.10832446e-09 2.74540329e-09 5.72053046e-10] [ 2.74540329e-09 -2.10832446e-09 5.72053046e-10] [-2.74540329e-09 2.10832446e-09 5.72053046e-10] [ 2.10832446e-09 -2.74540329e-09 -5.72053046e-10] [-2.10832446e-09 2.74540329e-09 -5.72053046e-10] [-2.74540329e-09 -2.10832446e-09 -5.72053046e-10] [ 2.74540329e-09 2.10832446e-09 -5.72053046e-10] [ 2.10832446e-09 2.74540329e-09 -5.72053046e-10] [-2.10832446e-09 -2.74540329e-09 -5.72053046e-10] [-2.74540329e-09 2.10832446e-09 -5.72053046e-10] [ 2.74540329e-09 -2.10832446e-09 -5.72053046e-10] [-2.10832446e-09 2.74540329e-09 5.72053046e-10] [ 2.10832446e-09 -2.74540329e-09 5.72053046e-10] [ 2.74540329e-09 2.10832446e-09 5.72053046e-10] [-2.74540329e-09 -2.10832446e-09 5.72053046e-10]] stress = [ 6.47087533e-11 6.47087533e-11 8.23371269e-11 9.35070094e-28 -2.06210695e-33 -1.69881298e-50] energy per atom = -9.091590424607217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0