element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 13:47:04 -365.337312 1.303664 BFGS: 1 13:47:04 -365.720424 0.719299 BFGS: 2 13:47:04 -365.908182 0.368999 BFGS: 3 13:47:04 -365.939222 0.312339 BFGS: 4 13:47:04 -365.951380 0.273134 BFGS: 5 13:47:04 -365.959621 0.240981 BFGS: 6 13:47:04 -365.969452 0.198329 BFGS: 7 13:47:04 -365.976882 0.165914 BFGS: 8 13:47:04 -365.983191 0.140637 BFGS: 9 13:47:04 -365.988288 0.121868 BFGS: 10 13:47:04 -365.991975 0.108916 BFGS: 11 13:47:04 -365.994707 0.100702 BFGS: 12 13:47:05 -365.998597 0.093318 BFGS: 13 13:47:05 -366.006289 0.110179 BFGS: 14 13:47:05 -366.015625 0.156617 BFGS: 15 13:47:05 -366.025049 0.172777 BFGS: 16 13:47:05 -366.034272 0.169264 BFGS: 17 13:47:05 -366.042839 0.151396 BFGS: 18 13:47:05 -366.050353 0.122663 BFGS: 19 13:47:05 -366.056524 0.106987 BFGS: 20 13:47:05 -366.061175 0.097295 BFGS: 21 13:47:05 -366.064317 0.074710 BFGS: 22 13:47:05 -366.065834 0.054915 BFGS: 23 13:47:05 -366.067853 0.040495 BFGS: 24 13:47:05 -366.068218 0.035970 BFGS: 25 13:47:05 -366.068336 0.033632 BFGS: 26 13:47:05 -366.068433 0.032470 BFGS: 27 13:47:05 -366.068656 0.030863 BFGS: 28 13:47:05 -366.069084 0.040885 BFGS: 29 13:47:05 -366.069935 0.057698 BFGS: 30 13:47:05 -366.071167 0.060609 BFGS: 31 13:47:05 -366.072281 0.040238 BFGS: 32 13:47:05 -366.072824 0.025826 BFGS: 33 13:47:05 -366.073055 0.022061 BFGS: 34 13:47:05 -366.073286 0.022889 BFGS: 35 13:47:05 -366.073633 0.023173 BFGS: 36 13:47:05 -366.074010 0.031673 BFGS: 37 13:47:05 -366.074303 0.029329 BFGS: 38 13:47:05 -366.074502 0.031849 BFGS: 39 13:47:05 -366.074687 0.034504 BFGS: 40 13:47:05 -366.074909 0.034352 BFGS: 41 13:47:05 -366.075182 0.030913 BFGS: 42 13:47:05 -366.075553 0.034680 BFGS: 43 13:47:05 -366.076139 0.046152 BFGS: 44 13:47:05 -366.077076 0.051648 BFGS: 45 13:47:05 -366.078242 0.043518 BFGS: 46 13:47:05 -366.079134 0.024801 BFGS: 47 13:47:05 -366.079533 0.018177 BFGS: 48 13:47:05 -366.079724 0.016018 BFGS: 49 13:47:05 -366.079923 0.015366 BFGS: 50 13:47:05 -366.080125 0.011256 BFGS: 51 13:47:05 -366.080256 0.010585 BFGS: 52 13:47:05 -366.080328 0.009012 BFGS: 53 13:47:05 -366.080387 0.008895 BFGS: 54 13:47:05 -366.080480 0.010615 BFGS: 55 13:47:05 -366.080854 0.018549 BFGS: 56 13:47:05 -366.076913 0.058492 BFGS: 57 13:47:06 -366.081051 0.004901 BFGS: 58 13:47:06 -366.081137 0.003524 BFGS: 59 13:47:06 -366.081240 0.010759 BFGS: 60 13:47:06 -366.081273 0.005735 BFGS: 61 13:47:06 -366.081287 0.003927 BFGS: 62 13:47:06 -366.081300 0.001165 BFGS: 63 13:47:06 -366.081301 0.000676 BFGS: 64 13:47:06 -366.081301 0.000541 BFGS: 65 13:47:06 -366.081301 0.000601 BFGS: 66 13:47:06 -366.081302 0.000818 BFGS: 67 13:47:06 -366.081303 0.001151 BFGS: 68 13:47:06 -366.081304 0.001795 BFGS: 69 13:47:06 -366.081306 0.001906 BFGS: 70 13:47:06 -366.081307 0.001063 BFGS: 71 13:47:06 -366.081308 0.000814 BFGS: 72 13:47:06 -366.081308 0.000801 BFGS: 73 13:47:06 -366.081308 0.000788 BFGS: 74 13:47:06 -366.081308 0.000764 BFGS: 75 13:47:06 -366.081308 0.000769 BFGS: 76 13:47:06 -366.081309 0.001019 BFGS: 77 13:47:06 -366.081310 0.001853 BFGS: 78 13:47:06 -366.081313 0.003341 BFGS: 79 13:47:06 -366.081321 0.006384 BFGS: 80 13:47:06 -366.081356 0.015563 BFGS: 81 13:47:06 -366.081407 0.026943 BFGS: 82 13:47:06 -366.081464 0.038346 BFGS: 83 13:47:07 -366.081508 0.050058 BFGS: 84 13:47:07 -366.081552 0.061089 BFGS: 85 13:47:07 -366.081587 0.072328 BFGS: 86 13:47:07 -366.081707 0.075545 BFGS: 87 13:47:07 -366.081926 0.082196 BFGS: 88 13:47:07 -366.082178 0.088678 BFGS: 89 13:47:07 -366.082465 0.094833 BFGS: 90 13:47:07 -366.082788 0.100638 BFGS: 91 13:47:07 -366.083143 0.106118 BFGS: 92 13:47:07 -366.083488 0.112057 BFGS: 93 13:47:07 -366.083872 0.117460 BFGS: 94 13:47:07 -366.084287 0.122890 BFGS: 95 13:47:07 -366.084783 0.114269 BFGS: 96 13:47:07 -366.085361 0.121373 BFGS: 97 13:47:07 -366.088451 0.094097 BFGS: 98 13:47:07 -366.091111 0.080359 BFGS: 99 13:47:07 -366.094931 0.052941 BFGS: 100 13:47:07 -366.097126 0.039139 BFGS: 101 13:47:07 -366.098834 0.033796 BFGS: 102 13:47:07 -366.099200 0.025655 BFGS: 103 13:47:07 -366.099660 0.017384 BFGS: 104 13:47:07 -366.099875 0.006527 BFGS: 105 13:47:07 -366.099919 0.002471 BFGS: 106 13:47:07 -366.099926 0.001228 BFGS: 107 13:47:07 -366.099927 0.000312 BFGS: 108 13:47:07 -366.099927 0.000165 BFGS: 109 13:47:07 -366.099927 0.000054 BFGS: 110 13:47:08 -366.099927 0.000036 BFGS: 111 13:47:08 -366.099927 0.000013 BFGS: 112 13:47:08 -366.099927 0.000003 BFGS: 113 13:47:08 -366.099927 0.000000 BFGS: 114 13:47:08 -366.099927 0.000000 BFGS: 115 13:47:08 -366.099927 0.000000 BFGS: 116 13:47:08 -366.099927 0.000000 Minimization converged after 116 steps. Maximum force component: 7.556269547570606e-09 eV/Angstrom Maximum stress component: 9.287807526742498e-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 = [[3.24798438e-01 3.49115111e-01 0.00000000e+00] [6.75201562e-01 6.50884889e-01 3.21805813e-35] [1.75201562e-01 8.49115111e-01 0.00000000e+00] [8.24798438e-01 1.50884889e-01 0.00000000e+00] [1.22084503e-01 1.44143124e-01 5.00000000e-01] [8.77915497e-01 8.55856876e-01 5.00000000e-01] [3.77915497e-01 6.44143124e-01 5.00000000e-01] [6.22084503e-01 3.55856876e-01 5.00000000e-01] [7.10315935e-01 7.86113338e-01 2.66709968e-01] [2.89684065e-01 2.13886662e-01 2.66709968e-01] [7.89684065e-01 2.86113338e-01 7.33290032e-01] [2.10315935e-01 7.13886662e-01 7.33290032e-01] [2.89684065e-01 2.13886662e-01 7.33290032e-01] [7.10315935e-01 7.86113338e-01 7.33290032e-01] [2.10315935e-01 7.13886662e-01 2.66709968e-01] [7.89684065e-01 2.86113338e-01 2.66709968e-01] [9.73446115e-01 8.28913159e-01 2.08295468e-01] [2.65538848e-02 1.71086841e-01 2.08295468e-01] [5.26553885e-01 3.28913159e-01 7.91704532e-01] [4.73446115e-01 6.71086841e-01 7.91704532e-01] [2.65538848e-02 1.71086841e-01 7.91704532e-01] [9.73446115e-01 8.28913159e-01 7.91704532e-01] [4.73446115e-01 6.71086841e-01 2.08295468e-01] [5.26553885e-01 3.28913159e-01 2.08295468e-01] [6.87308685e-01 5.26700025e-01 2.76226174e-01] [3.12691315e-01 4.73299975e-01 2.76226174e-01] [8.12691315e-01 2.67000251e-02 7.23773826e-01] [1.87308685e-01 9.73299975e-01 7.23773826e-01] [3.12691315e-01 4.73299975e-01 7.23773826e-01] [6.87308685e-01 5.26700025e-01 7.23773826e-01] [1.87308685e-01 9.73299975e-01 2.76226174e-01] [8.12691315e-01 2.67000251e-02 2.76226174e-01] [8.42155904e-01 8.72904865e-01 3.12644170e-01] [1.57844096e-01 1.27095135e-01 3.12644170e-01] [6.57844096e-01 3.72904865e-01 6.87355830e-01] [3.42155904e-01 6.27095135e-01 6.87355830e-01] [1.57844096e-01 1.27095135e-01 6.87355830e-01] [8.42155904e-01 8.72904865e-01 6.87355830e-01] [3.42155904e-01 6.27095135e-01 3.12644170e-01] [6.57844096e-01 3.72904865e-01 3.12644170e-01] [6.37758158e-01 6.59697959e-01 1.87652283e-01] [3.62241842e-01 3.40302041e-01 1.87652283e-01] [8.62241842e-01 1.59697959e-01 8.12347717e-01] [1.37758158e-01 8.40302041e-01 8.12347717e-01] [3.62241842e-01 3.40302041e-01 8.12347717e-01] [6.37758158e-01 6.59697959e-01 8.12347717e-01] [1.37758158e-01 8.40302041e-01 1.87652283e-01] [8.62241842e-01 1.59697959e-01 1.87652283e-01]] cellpar = Cell([[9.741418351058933, -9.506425432612173e-38, 0.0], [3.119093246259671e-36, 10.144442346487269, 0.0], [0.0, 0.0, 8.341899479926433]]) forces = [[-3.54989515e-10 3.66539071e-10 0.00000000e+00] [ 3.54989515e-10 -3.66539071e-10 0.00000000e+00] [ 3.54989515e-10 3.66539071e-10 0.00000000e+00] [-3.54989515e-10 -3.66539071e-10 0.00000000e+00] [ 5.29193295e-10 8.40016962e-10 0.00000000e+00] [-5.29193295e-10 -8.40016962e-10 0.00000000e+00] [-5.29193295e-10 8.40016962e-10 0.00000000e+00] [ 5.29193295e-10 -8.40016962e-10 0.00000000e+00] [-3.92657652e-09 -6.37604246e-09 -2.33968007e-09] [ 3.92657652e-09 6.37604246e-09 -2.33968007e-09] [ 3.92657652e-09 -6.37604246e-09 2.33968007e-09] [-3.92657652e-09 6.37604246e-09 2.33968007e-09] [ 3.92657652e-09 6.37604246e-09 2.33968007e-09] [-3.92657652e-09 -6.37604246e-09 2.33968007e-09] [-3.92657652e-09 6.37604246e-09 -2.33968007e-09] [ 3.92657652e-09 -6.37604246e-09 -2.33968007e-09] [-1.27970591e-09 3.31099479e-10 1.18475237e-09] [ 1.27970591e-09 -3.31099479e-10 1.18475237e-09] [ 1.27970591e-09 3.31099479e-10 -1.18475237e-09] [-1.27970591e-09 -3.31099479e-10 -1.18475237e-09] [ 1.27970591e-09 -3.31099479e-10 -1.18475237e-09] [-1.27970591e-09 3.31099479e-10 -1.18475237e-09] [-1.27970591e-09 -3.31099479e-10 1.18475237e-09] [ 1.27970591e-09 3.31099479e-10 1.18475237e-09] [-1.06864666e-10 -6.30318101e-09 2.29153399e-09] [ 1.06864666e-10 6.30318101e-09 2.29153399e-09] [ 1.06864666e-10 -6.30318101e-09 -2.29153399e-09] [-1.06864666e-10 6.30318101e-09 -2.29153399e-09] [ 1.06864666e-10 6.30318101e-09 -2.29153399e-09] [-1.06864666e-10 -6.30318101e-09 -2.29153399e-09] [-1.06864666e-10 6.30318101e-09 2.29153399e-09] [ 1.06864666e-10 -6.30318101e-09 2.29153399e-09] [ 4.36673912e-09 7.55626955e-09 1.74867327e-09] [-4.36673912e-09 -7.55626955e-09 1.74867327e-09] [-4.36673912e-09 7.55626955e-09 -1.74867327e-09] [ 4.36673912e-09 -7.55626955e-09 -1.74867327e-09] [-4.36673912e-09 -7.55626955e-09 -1.74867327e-09] [ 4.36673912e-09 7.55626955e-09 -1.74867327e-09] [ 4.36673912e-09 -7.55626955e-09 1.74867327e-09] [-4.36673912e-09 7.55626955e-09 1.74867327e-09] [-8.76424169e-10 5.24479166e-09 2.42432825e-09] [ 8.76424169e-10 -5.24479166e-09 2.42432825e-09] [ 8.76424169e-10 5.24479166e-09 -2.42432825e-09] [-8.76424169e-10 -5.24479166e-09 -2.42432825e-09] [ 8.76424169e-10 -5.24479166e-09 -2.42432825e-09] [-8.76424169e-10 5.24479166e-09 -2.42432825e-09] [-8.76424169e-10 -5.24479166e-09 2.42432825e-09] [ 8.76424169e-10 5.24479166e-09 2.42432825e-09]] stress = [3.74743650e-11 9.28780753e-11 8.15150127e-11 0.00000000e+00 0.00000000e+00 1.59654093e-32] energy per atom = -7.627081814996083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0