element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:49:08 -408.434233 5.8872 BFGS: 1 16:49:08 -410.888433 2.8832 BFGS: 2 16:49:08 -412.180798 2.4896 BFGS: 3 16:49:08 -412.142104 3.6434 BFGS: 4 16:49:08 -412.735076 1.6062 BFGS: 5 16:49:08 -412.980200 0.9608 BFGS: 6 16:49:09 -413.089553 0.7245 BFGS: 7 16:49:09 -413.145806 0.4922 BFGS: 8 16:49:09 -413.191222 0.4890 BFGS: 9 16:49:09 -413.212425 0.1432 BFGS: 10 16:49:09 -413.216969 0.1389 BFGS: 11 16:49:09 -413.220582 0.1341 BFGS: 12 16:49:10 -413.222863 0.1319 BFGS: 13 16:49:10 -413.224481 0.1317 BFGS: 14 16:49:10 -413.226073 0.1320 BFGS: 15 16:49:10 -413.228284 0.1314 BFGS: 16 16:49:10 -413.230750 0.1288 BFGS: 17 16:49:10 -413.232877 0.1238 BFGS: 18 16:49:11 -413.234601 0.1177 BFGS: 19 16:49:11 -413.236412 0.1102 BFGS: 20 16:49:11 -413.238719 0.1248 BFGS: 21 16:49:11 -413.241788 0.0939 BFGS: 22 16:49:11 -413.245294 0.0748 BFGS: 23 16:49:11 -413.248931 0.0774 BFGS: 24 16:49:12 -413.252626 0.0974 BFGS: 25 16:49:12 -413.256222 0.1233 BFGS: 26 16:49:12 -413.259562 0.1269 BFGS: 27 16:49:12 -413.262517 0.1110 BFGS: 28 16:49:13 -413.265008 0.0786 BFGS: 29 16:49:13 -413.267030 0.0401 BFGS: 30 16:49:13 -413.268590 0.0436 BFGS: 31 16:49:14 -413.269725 0.0495 BFGS: 32 16:49:14 -413.270816 0.0511 BFGS: 33 16:49:14 -413.271299 0.0389 BFGS: 34 16:49:15 -413.271643 0.0372 BFGS: 35 16:49:15 -413.271976 0.0357 BFGS: 36 16:49:15 -413.272313 0.0414 BFGS: 37 16:49:15 -413.272591 0.0339 BFGS: 38 16:49:16 -413.272844 0.0335 BFGS: 39 16:49:16 -413.273147 0.0333 BFGS: 40 16:49:16 -413.273543 0.0517 BFGS: 41 16:49:16 -413.273967 0.0560 BFGS: 42 16:49:16 -413.274294 0.0322 BFGS: 43 16:49:17 -413.274505 0.0209 BFGS: 44 16:49:17 -413.274690 0.0276 BFGS: 45 16:49:17 -413.274949 0.0493 BFGS: 46 16:49:17 -413.275317 0.0556 BFGS: 47 16:49:17 -413.275728 0.0370 BFGS: 48 16:49:18 -413.276044 0.0132 BFGS: 49 16:49:18 -413.276228 0.0182 BFGS: 50 16:49:18 -413.276340 0.0224 BFGS: 51 16:49:18 -413.276422 0.0136 BFGS: 52 16:49:19 -413.276478 0.0060 BFGS: 53 16:49:19 -413.276512 0.0086 BFGS: 54 16:49:19 -413.276531 0.0087 BFGS: 55 16:49:19 -413.276539 0.0040 BFGS: 56 16:49:19 -413.276540 0.0011 BFGS: 57 16:49:20 -413.276541 0.0010 BFGS: 58 16:49:20 -413.276541 0.0010 BFGS: 59 16:49:20 -413.276541 0.0010 BFGS: 60 16:49:20 -413.276541 0.0010 BFGS: 61 16:49:20 -413.276541 0.0011 BFGS: 62 16:49:21 -413.276542 0.0020 BFGS: 63 16:49:21 -413.276543 0.0025 BFGS: 64 16:49:21 -413.276545 0.0023 BFGS: 65 16:49:21 -413.276546 0.0011 BFGS: 66 16:49:21 -413.276547 0.0007 BFGS: 67 16:49:22 -413.276547 0.0008 BFGS: 68 16:49:22 -413.276548 0.0006 BFGS: 69 16:49:22 -413.276548 0.0002 BFGS: 70 16:49:22 -413.276548 0.0000 BFGS: 71 16:49:22 -413.276548 0.0000 BFGS: 72 16:49:23 -413.276548 0.0000 BFGS: 73 16:49:23 -413.276548 0.0000 BFGS: 74 16:49:23 -413.276548 0.0000 BFGS: 75 16:49:23 -413.276548 0.0000 BFGS: 76 16:49:23 -413.276548 0.0000 BFGS: 77 16:49:24 -413.276548 0.0000 BFGS: 78 16:49:24 -413.276548 0.0000 BFGS: 79 16:49:24 -413.276548 0.0000 BFGS: 80 16:49:24 -413.276548 0.0000 Minimization converged after 80 steps. Maximum force component: 5.083906452069133e-09 eV/Angstrom Maximum stress component: 7.772831150500064e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.42033889e-01 2.50000000e-01] [4.84325385e-38 8.57966111e-01 7.50000000e-01] [5.00000000e-01 6.42033889e-01 2.50000000e-01] [5.00000000e-01 3.57966111e-01 7.50000000e-01] [3.94328450e-01 1.38122874e-16 0.00000000e+00] [6.05671550e-01 1.38122874e-16 5.00000000e-01] [8.94328450e-01 5.00000000e-01 0.00000000e+00] [1.05671550e-01 5.00000000e-01 5.00000000e-01] [6.05671550e-01 1.38122874e-16 6.13020304e-36] [3.94328450e-01 1.38122874e-16 5.00000000e-01] [1.05671550e-01 5.00000000e-01 5.51453787e-36] [8.94328450e-01 5.00000000e-01 5.00000000e-01] [5.28780159e-36 7.57271672e-01 5.59963277e-01] [0.00000000e+00 2.42728328e-01 5.99632769e-02] [0.00000000e+00 7.57271672e-01 9.40036723e-01] [0.00000000e+00 2.42728328e-01 4.40036723e-01] [5.00000000e-01 2.57271672e-01 5.59963277e-01] [5.00000000e-01 7.42728328e-01 5.99632769e-02] [5.00000000e-01 2.57271672e-01 9.40036723e-01] [5.00000000e-01 7.42728328e-01 4.40036723e-01] [1.45687027e-35 5.88630725e-01 6.33304496e-01] [5.04115706e-36 4.11369275e-01 1.33304496e-01] [7.15780159e-36 5.88630725e-01 8.66695504e-01] [0.00000000e+00 4.11369275e-01 3.66695504e-01] [5.00000000e-01 8.86307245e-02 6.33304496e-01] [5.00000000e-01 9.11369275e-01 1.33304496e-01] [5.00000000e-01 8.86307245e-02 8.66695504e-01] [5.00000000e-01 9.11369275e-01 3.66695504e-01] [1.15959706e-01 4.30054703e-02 2.50000000e-01] [8.84040294e-01 9.56994530e-01 7.50000000e-01] [8.84040294e-01 4.30054703e-02 2.50000000e-01] [1.15959706e-01 9.56994530e-01 7.50000000e-01] [6.15959706e-01 5.43005470e-01 2.50000000e-01] [3.84040294e-01 4.56994530e-01 7.50000000e-01] [3.84040294e-01 5.43005470e-01 2.50000000e-01] [6.15959706e-01 4.56994530e-01 7.50000000e-01] [4.28923012e-01 3.71255749e-01 2.50000000e-01] [5.71076988e-01 6.28744251e-01 7.50000000e-01] [5.71076988e-01 3.71255749e-01 2.50000000e-01] [4.28923012e-01 6.28744251e-01 7.50000000e-01] [9.28923012e-01 8.71255749e-01 2.50000000e-01] [7.10769884e-02 1.28744251e-01 7.50000000e-01] [7.10769884e-02 8.71255749e-01 2.50000000e-01] [9.28923012e-01 1.28744251e-01 7.50000000e-01] [6.19401337e-01 2.88682253e-01 4.39932886e-01] [3.80598663e-01 7.11317747e-01 9.39932886e-01] [3.80598663e-01 2.88682253e-01 6.00671138e-02] [6.19401337e-01 7.11317747e-01 5.60067114e-01] [1.19401337e-01 7.88682253e-01 4.39932886e-01] [8.80598663e-01 2.11317747e-01 9.39932886e-01] [8.80598663e-01 7.88682253e-01 6.00671138e-02] [1.19401337e-01 2.11317747e-01 5.60067114e-01] [3.80598663e-01 7.11317747e-01 5.60067114e-01] [6.19401337e-01 2.88682253e-01 6.00671138e-02] [6.19401337e-01 7.11317747e-01 9.39932886e-01] [3.80598663e-01 2.88682253e-01 4.39932886e-01] [8.80598663e-01 2.11317747e-01 5.60067114e-01] [1.19401337e-01 7.88682253e-01 6.00671138e-02] [1.19401337e-01 2.11317747e-01 9.39932886e-01] [8.80598663e-01 7.88682253e-01 4.39932886e-01] [6.77359067e-01 1.25407368e-01 3.71906024e-01] [3.22640933e-01 8.74592632e-01 8.71906024e-01] [3.22640933e-01 1.25407368e-01 1.28093976e-01] [6.77359067e-01 8.74592632e-01 6.28093976e-01] [1.77359067e-01 6.25407368e-01 3.71906024e-01] [8.22640933e-01 3.74592632e-01 8.71906024e-01] [8.22640933e-01 6.25407368e-01 1.28093976e-01] [1.77359067e-01 3.74592632e-01 6.28093976e-01] [3.22640933e-01 8.74592632e-01 6.28093976e-01] [6.77359067e-01 1.25407368e-01 1.28093976e-01] [6.77359067e-01 8.74592632e-01 8.71906024e-01] [3.22640933e-01 1.25407368e-01 3.71906024e-01] [8.22640933e-01 3.74592632e-01 6.28093976e-01] [1.77359067e-01 6.25407368e-01 1.28093976e-01] [1.77359067e-01 3.74592632e-01 8.71906024e-01] [8.22640933e-01 6.25407368e-01 3.71906024e-01] [8.08901582e-01 8.05297261e-02 4.40704347e-01] [1.91098418e-01 9.19470274e-01 9.40704347e-01] [1.91098418e-01 8.05297261e-02 5.92956527e-02] [8.08901582e-01 9.19470274e-01 5.59295653e-01] [3.08901582e-01 5.80529726e-01 4.40704347e-01] [6.91098418e-01 4.19470274e-01 9.40704347e-01] [6.91098418e-01 5.80529726e-01 5.92956527e-02] [3.08901582e-01 4.19470274e-01 5.59295653e-01] [1.91098418e-01 9.19470274e-01 5.59295653e-01] [8.08901582e-01 8.05297261e-02 5.92956527e-02] [8.08901582e-01 9.19470274e-01 9.40704347e-01] [1.91098418e-01 8.05297261e-02 4.40704347e-01] [6.91098418e-01 4.19470274e-01 5.59295653e-01] [3.08901582e-01 5.80529726e-01 5.92956527e-02] [3.08901582e-01 4.19470274e-01 9.40704347e-01] [6.91098418e-01 5.80529726e-01 4.40704347e-01]] cellpar = Cell([[16.678464578973426, 4.7776757557938375e-37, 0.0], [-2.644228018481681e-36, 12.885523010221164, 0.0], [0.0, 0.0, 10.054489622065525]]) forces = [[-8.22311792e-31 3.04243837e-09 0.00000000e+00] [ 4.11155896e-31 -3.04243837e-09 0.00000000e+00] [-8.22311792e-31 3.04243837e-09 0.00000000e+00] [ 4.11155896e-31 -3.04243837e-09 0.00000000e+00] [-5.19959336e-10 9.92664585e-32 8.36535282e-31] [ 5.19959336e-10 1.48946391e-47 0.00000000e+00] [-5.19959336e-10 -1.48946391e-47 -4.95724612e-31] [ 5.19959336e-10 1.48946391e-47 2.47862306e-31] [ 5.19959336e-10 -7.94131668e-32 1.23931153e-31] [-5.19959336e-10 -1.48946391e-47 0.00000000e+00] [ 5.19959336e-10 1.48946391e-47 4.95724612e-31] [-5.19959336e-10 -1.48946391e-47 -2.47862306e-31] [ 6.22676781e-47 -3.03435102e-10 -3.25407997e-09] [-6.22676781e-47 3.03435102e-10 -3.25407997e-09] [ 6.22676781e-47 -3.03435102e-10 3.25407997e-09] [-6.22676781e-47 3.03435102e-10 3.25407997e-09] [ 6.22676781e-47 -3.03435102e-10 -3.25407997e-09] [-6.22676781e-47 3.03435102e-10 -3.25407997e-09] [ 6.22676781e-47 -3.03435102e-10 3.25407997e-09] [-6.22676781e-47 3.03435102e-10 3.25407997e-09] [ 1.53957799e-46 -7.50247990e-10 -1.59470202e-09] [-1.53957799e-46 7.50247990e-10 -1.59470202e-09] [-4.11155896e-31 -7.50247990e-10 1.59470202e-09] [ 4.11155896e-31 7.50247990e-10 1.59470202e-09] [ 1.53957799e-46 -7.50247990e-10 -1.59470202e-09] [-1.53957799e-46 7.50247990e-10 -1.59470202e-09] [-4.11155896e-31 -7.50247990e-10 1.59470202e-09] [ 4.11155896e-31 7.50247990e-10 1.59470202e-09] [ 3.86246885e-09 -2.96390024e-09 0.00000000e+00] [-3.86246885e-09 2.96390024e-09 6.19655764e-32] [-3.86246885e-09 -2.96390024e-09 -1.23931153e-31] [ 3.86246885e-09 2.96390024e-09 1.23931153e-31] [ 3.86246885e-09 -2.96390024e-09 0.00000000e+00] [-3.86246885e-09 2.96390024e-09 0.00000000e+00] [-3.86246885e-09 -2.96390024e-09 -1.23931153e-31] [ 3.86246885e-09 2.96390024e-09 1.23931153e-31] [ 5.08390645e-09 1.94177227e-09 0.00000000e+00] [-5.08390645e-09 -1.94177227e-09 0.00000000e+00] [-5.08390645e-09 1.94177227e-09 0.00000000e+00] [ 5.08390645e-09 -1.94177227e-09 -6.19655764e-32] [ 5.08390645e-09 1.94177227e-09 0.00000000e+00] [-5.08390645e-09 -1.94177227e-09 -1.23931153e-31] [-5.08390645e-09 1.94177227e-09 0.00000000e+00] [ 5.08390645e-09 -1.94177227e-09 0.00000000e+00] [-1.78415237e-09 6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 -6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 -6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 -6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 -6.61893912e-10 -1.65955009e-09] [ 1.78415237e-09 -6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 -6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 -6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 -6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 6.61893912e-10 1.65955009e-09] [ 4.57448159e-09 -1.55131729e-09 1.09139547e-09] [-4.57448159e-09 1.55131729e-09 1.09139547e-09] [-4.57448159e-09 -1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 -1.55131729e-09 1.09139547e-09] [-4.57448159e-09 1.55131729e-09 1.09139547e-09] [-4.57448159e-09 -1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 1.55131729e-09 -1.09139547e-09] [-4.57448159e-09 1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 -1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 1.55131729e-09 1.09139547e-09] [-4.57448159e-09 -1.55131729e-09 1.09139547e-09] [-4.57448159e-09 1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 -1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 1.55131729e-09 1.09139547e-09] [-4.57448159e-09 -1.55131729e-09 1.09139547e-09] [-2.72125367e-09 3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 -3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 3.50760877e-09 4.18618911e-09] [-2.72125367e-09 -3.50760877e-09 4.18618911e-09] [-2.72125367e-09 3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 -3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 3.50760877e-09 4.18618911e-09] [-2.72125367e-09 -3.50760877e-09 4.18618911e-09] [ 2.72125367e-09 -3.50760877e-09 4.18618911e-09] [-2.72125367e-09 3.50760877e-09 4.18618911e-09] [-2.72125367e-09 -3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 -3.50760877e-09 4.18618911e-09] [-2.72125367e-09 3.50760877e-09 4.18618911e-09] [-2.72125367e-09 -3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 3.50760877e-09 -4.18618911e-09]] stress = [ 7.77283115e-11 -2.46739046e-11 -5.83564176e-12 0.00000000e+00 0.00000000e+00 4.58830552e-34] energy per atom = -4.492136386764773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0