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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 16:25:21 -73.672526 0.709764 BFGS: 1 16:25:22 -73.812551 0.598798 BFGS: 2 16:25:22 -74.113861 0.244548 BFGS: 3 16:25:22 -74.132692 0.217985 BFGS: 4 16:25:22 -74.185581 0.119115 BFGS: 5 16:25:22 -74.186713 0.119740 BFGS: 6 16:25:22 -74.190574 0.119103 BFGS: 7 16:25:23 -74.193179 0.116351 BFGS: 8 16:25:23 -74.196412 0.111523 BFGS: 9 16:25:23 -74.199810 0.107208 BFGS: 10 16:25:23 -74.205559 0.106486 BFGS: 11 16:25:23 -74.212930 0.113472 BFGS: 12 16:25:24 -74.220411 0.097001 BFGS: 13 16:25:24 -74.227387 0.097738 BFGS: 14 16:25:24 -74.232478 0.097329 BFGS: 15 16:25:24 -74.238076 0.092864 BFGS: 16 16:25:24 -74.243788 0.082322 BFGS: 17 16:25:24 -74.248388 0.078032 BFGS: 18 16:25:24 -74.252381 0.085664 BFGS: 19 16:25:24 -74.256708 0.078070 BFGS: 20 16:25:24 -74.261094 0.058419 BFGS: 21 16:25:24 -74.264026 0.043601 BFGS: 22 16:25:24 -74.265408 0.038938 BFGS: 23 16:25:25 -74.266372 0.035747 BFGS: 24 16:25:25 -74.267731 0.034581 BFGS: 25 16:25:25 -74.269368 0.034945 BFGS: 26 16:25:25 -74.270519 0.027970 BFGS: 27 16:25:25 -74.271028 0.020223 BFGS: 28 16:25:25 -74.271352 0.022740 BFGS: 29 16:25:26 -74.271790 0.021857 BFGS: 30 16:25:26 -74.272294 0.016157 BFGS: 31 16:25:26 -74.272691 0.020652 BFGS: 32 16:25:26 -74.272964 0.020881 BFGS: 33 16:25:26 -74.273248 0.018633 BFGS: 34 16:25:26 -74.273612 0.015723 BFGS: 35 16:25:26 -74.273910 0.009910 BFGS: 36 16:25:26 -74.274015 0.003048 BFGS: 37 16:25:26 -74.274028 0.001945 BFGS: 38 16:25:27 -74.274029 0.001832 BFGS: 39 16:25:27 -74.274029 0.001808 BFGS: 40 16:25:27 -74.274030 0.001729 BFGS: 41 16:25:27 -74.274031 0.001611 BFGS: 42 16:25:27 -74.274035 0.001798 BFGS: 43 16:25:27 -74.274042 0.002777 BFGS: 44 16:25:27 -74.274057 0.003450 BFGS: 45 16:25:27 -74.274073 0.002837 BFGS: 46 16:25:28 -74.274081 0.001173 BFGS: 47 16:25:28 -74.274083 0.000171 BFGS: 48 16:25:28 -74.274083 0.000009 BFGS: 49 16:25:28 -74.274083 0.000002 BFGS: 50 16:25:28 -74.274083 0.000000 BFGS: 51 16:25:28 -74.274083 0.000000 Minimization converged after 51 steps. Maximum force component: 1.7420481542146093e-09 eV/Angstrom Maximum stress component: 5.041389762072536e-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 = [[2.43409230e-01 4.78691865e-33 2.50000000e-01] [7.56590770e-01 6.15460969e-33 2.50000000e-01] [5.00000000e-01 7.43409230e-01 7.50000000e-01] [5.00000000e-01 2.56590770e-01 7.50000000e-01] [2.56590770e-01 5.00000000e-01 2.50000000e-01] [7.43409230e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.56590770e-01 7.50000000e-01] [4.88063754e-17 2.43409230e-01 7.50000000e-01] [8.64983754e-01 3.64983754e-01 4.62763536e-33] [1.35016246e-01 6.35016246e-01 1.54254512e-32] [1.35016246e-01 3.64983754e-01 5.00000000e-01] [8.64983754e-01 6.35016246e-01 5.00000000e-01] [6.35016246e-01 1.35016246e-01 5.00000000e-01] [3.64983754e-01 8.64983754e-01 5.00000000e-01] [3.64983754e-01 1.35016246e-01 0.00000000e+00] [6.35016246e-01 8.64983754e-01 0.00000000e+00] [1.71860777e-01 9.18225991e-01 9.47699784e-01] [8.28139223e-01 8.17740090e-02 9.47699784e-01] [5.81774009e-01 6.71860777e-01 4.47699784e-01] [4.18225991e-01 3.28139223e-01 4.47699784e-01] [8.28139223e-01 9.18225991e-01 5.52300216e-01] [1.71860777e-01 8.17740090e-02 5.52300216e-01] [4.18225991e-01 6.71860777e-01 5.23002163e-02] [5.81774009e-01 3.28139223e-01 5.23002163e-02] [3.28139223e-01 5.81774009e-01 5.52300216e-01] [6.71860777e-01 4.18225991e-01 5.52300216e-01] [9.18225991e-01 8.28139223e-01 5.23002163e-02] [8.17740090e-02 1.71860777e-01 5.23002163e-02] [6.71860777e-01 5.81774009e-01 9.47699784e-01] [3.28139223e-01 4.18225991e-01 9.47699784e-01] [8.17740090e-02 8.28139223e-01 4.47699784e-01] [9.18225991e-01 1.71860777e-01 4.47699784e-01] [2.16883869e-01 5.72371923e-02 6.28407327e-02] [7.83116131e-01 9.42762808e-01 6.28407327e-02] [4.42762808e-01 7.16883869e-01 5.62840733e-01] [5.57237192e-01 2.83116131e-01 5.62840733e-01] [7.83116131e-01 5.72371923e-02 4.37159267e-01] [2.16883869e-01 9.42762808e-01 4.37159267e-01] [5.57237192e-01 7.16883869e-01 9.37159267e-01] [4.42762808e-01 2.83116131e-01 9.37159267e-01] [2.83116131e-01 4.42762808e-01 4.37159267e-01] [7.16883869e-01 5.57237192e-01 4.37159267e-01] [5.72371923e-02 7.83116131e-01 9.37159267e-01] [9.42762808e-01 2.16883869e-01 9.37159267e-01] [7.16883869e-01 4.42762808e-01 6.28407327e-02] [2.83116131e-01 5.57237192e-01 6.28407327e-02] [9.42762808e-01 7.83116131e-01 5.62840733e-01] [5.72371923e-02 2.16883869e-01 5.62840733e-01]] cellpar = Cell([[9.012233954236017, 1.3541311793055793e-36, 3.5705505570776426e-53], [-2.4732935532145852e-36, 9.012233954236017, 2.1945897536201925e-16], [-1.5746603324695908e-50, 1.9589807887715732e-16, 7.990658739532651]]) forces = [[ 5.06794628e-10 -1.11084360e-31 7.38693549e-32] [-5.06794628e-10 2.22168720e-31 3.93969893e-31] [-1.39083372e-46 5.06794628e-10 1.23415646e-26] [ 5.55421800e-32 -5.06794628e-10 -1.23410722e-26] [-5.06794628e-10 1.24969905e-31 3.04317081e-48] [ 5.06794628e-10 -2.77710900e-31 -1.96984946e-31] [ 1.39083372e-46 -5.06794628e-10 -1.23413184e-26] [-1.39083372e-46 5.06794628e-10 1.23410722e-26] [ 9.32216539e-10 9.32216539e-10 2.27009142e-26] [-9.32216539e-10 -9.32216539e-10 -2.27008157e-26] [-9.32216539e-10 9.32216539e-10 2.27010126e-26] [ 9.32216539e-10 -9.32216539e-10 -2.27003232e-26] [-9.32216539e-10 -9.32216539e-10 -2.27010126e-26] [ 9.32216539e-10 9.32216539e-10 2.27014066e-26] [ 9.32216539e-10 -9.32216539e-10 -2.27008649e-26] [-9.32216539e-10 9.32216539e-10 2.27008157e-26] [-2.54841101e-10 1.74204815e-09 1.30541925e-09] [ 2.54841101e-10 -1.74204815e-09 1.30541925e-09] [-1.74204815e-09 -2.54841101e-10 1.30541925e-09] [ 1.74204815e-09 2.54841101e-10 1.30541925e-09] [ 2.54841101e-10 1.74204815e-09 -1.30541925e-09] [-2.54841101e-10 -1.74204815e-09 -1.30541925e-09] [ 1.74204815e-09 -2.54841101e-10 -1.30541925e-09] [-1.74204815e-09 2.54841101e-10 -1.30541925e-09] [ 2.54841101e-10 -1.74204815e-09 -1.30541925e-09] [-2.54841101e-10 1.74204815e-09 -1.30541925e-09] [ 1.74204815e-09 2.54841101e-10 -1.30541925e-09] [-1.74204815e-09 -2.54841101e-10 -1.30541925e-09] [-2.54841101e-10 -1.74204815e-09 1.30541925e-09] [ 2.54841101e-10 1.74204815e-09 1.30541925e-09] [-1.74204815e-09 2.54841101e-10 1.30541925e-09] [ 1.74204815e-09 -2.54841101e-10 1.30541925e-09] [ 7.69714568e-10 9.90518707e-10 -4.96304808e-10] [-7.69714568e-10 -9.90518707e-10 -4.96304808e-10] [-9.90518707e-10 7.69714568e-10 -4.96304808e-10] [ 9.90518707e-10 -7.69714568e-10 -4.96304808e-10] [-7.69714568e-10 9.90518707e-10 4.96304808e-10] [ 7.69714568e-10 -9.90518707e-10 4.96304808e-10] [ 9.90518707e-10 7.69714568e-10 4.96304808e-10] [-9.90518707e-10 -7.69714568e-10 4.96304808e-10] [-7.69714568e-10 -9.90518707e-10 4.96304808e-10] [ 7.69714568e-10 9.90518707e-10 4.96304808e-10] [ 9.90518707e-10 -7.69714568e-10 4.96304808e-10] [-9.90518707e-10 7.69714568e-10 4.96304808e-10] [ 7.69714568e-10 -9.90518707e-10 -4.96304808e-10] [-7.69714568e-10 9.90518707e-10 -4.96304808e-10] [-9.90518707e-10 -7.69714568e-10 -4.96304808e-10] [ 9.90518707e-10 7.69714568e-10 -4.96304808e-10]] stress = [ 4.99592322e-12 4.99592322e-12 5.04138976e-11 -1.33887138e-25 1.71161238e-34 -4.54147083e-49] energy per atom = -1.5473767214576857 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0