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: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_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 15:56:53 -397.421636 0.781390 BFGS: 1 15:56:53 -397.563228 0.750280 BFGS: 2 15:56:53 -397.844143 0.661999 BFGS: 3 15:56:54 -397.892779 0.642446 BFGS: 4 15:56:54 -397.975142 0.598579 BFGS: 5 15:56:55 -398.043273 0.567444 BFGS: 6 15:56:55 -398.105547 0.559893 BFGS: 7 15:56:56 -398.172385 0.555631 BFGS: 8 15:56:56 -398.238706 0.551000 BFGS: 9 15:56:56 -398.305693 0.547058 BFGS: 10 15:56:56 -398.374852 0.548257 BFGS: 11 15:56:57 -398.443340 0.540515 BFGS: 12 15:56:57 -398.510600 0.530274 BFGS: 13 15:56:57 -398.576608 0.518096 BFGS: 14 15:56:57 -398.641486 0.503336 BFGS: 15 15:56:57 -398.705281 0.492275 BFGS: 16 15:56:57 -398.767802 0.480015 BFGS: 17 15:56:58 -398.828995 0.469162 BFGS: 18 15:56:58 -398.888538 0.457142 BFGS: 19 15:56:58 -398.946988 0.444400 BFGS: 20 15:56:58 -399.003842 0.429526 BFGS: 21 15:56:58 -399.060027 0.415106 BFGS: 22 15:56:59 -399.114771 0.400540 BFGS: 23 15:56:59 -399.168108 0.385893 BFGS: 24 15:57:00 -399.219646 0.371136 BFGS: 25 15:57:00 -399.269411 0.356262 BFGS: 26 15:57:00 -399.317352 0.341095 BFGS: 27 15:57:01 -399.363511 0.325511 BFGS: 28 15:57:01 -399.407752 0.309633 BFGS: 29 15:57:02 -399.449923 0.294359 BFGS: 30 15:57:02 -399.489790 0.285084 BFGS: 31 15:57:03 -399.527755 0.275387 BFGS: 32 15:57:03 -399.563373 0.263156 BFGS: 33 15:57:03 -399.596964 0.250734 BFGS: 34 15:57:04 -399.628281 0.234666 BFGS: 35 15:57:04 -399.657070 0.217943 BFGS: 36 15:57:04 -399.683183 0.199552 BFGS: 37 15:57:05 -399.706640 0.173937 BFGS: 38 15:57:05 -399.726874 0.152473 BFGS: 39 15:57:06 -399.744711 0.131489 BFGS: 40 15:57:06 -399.760525 0.124393 BFGS: 41 15:57:07 -399.774274 0.134452 BFGS: 42 15:57:07 -399.786250 0.137580 BFGS: 43 15:57:08 -399.796713 0.135467 BFGS: 44 15:57:08 -399.806688 0.124413 BFGS: 45 15:57:08 -399.818445 0.100517 BFGS: 46 15:57:09 -399.831461 0.099034 BFGS: 47 15:57:09 -399.848420 0.087871 BFGS: 48 15:57:09 -399.856504 0.071822 BFGS: 49 15:57:09 -399.860039 0.067007 BFGS: 50 15:57:10 -399.862860 0.073167 BFGS: 51 15:57:10 -399.865857 0.073107 BFGS: 52 15:57:11 -399.868170 0.075509 BFGS: 53 15:57:11 -399.869231 0.082915 BFGS: 54 15:57:11 -399.869785 0.085778 BFGS: 55 15:57:11 -399.870510 0.086573 BFGS: 56 15:57:12 -399.871748 0.084758 BFGS: 57 15:57:12 -399.873543 0.079432 BFGS: 58 15:57:12 -399.875737 0.071622 BFGS: 59 15:57:12 -399.877969 0.064437 BFGS: 60 15:57:12 -399.880044 0.060882 BFGS: 61 15:57:12 -399.882131 0.061406 BFGS: 62 15:57:13 -399.884272 0.064627 BFGS: 63 15:57:13 -399.886723 0.068298 BFGS: 64 15:57:13 -399.889456 0.069723 BFGS: 65 15:57:13 -399.892682 0.068208 BFGS: 66 15:57:13 -399.896216 0.063896 BFGS: 67 15:57:14 -399.899372 0.064923 BFGS: 68 15:57:14 -399.902368 0.063853 BFGS: 69 15:57:14 -399.905273 0.060440 BFGS: 70 15:57:14 -399.908098 0.055508 BFGS: 71 15:57:14 -399.910833 0.049592 BFGS: 72 15:57:15 -399.913452 0.044079 BFGS: 73 15:57:15 -399.915927 0.038985 BFGS: 74 15:57:15 -399.918224 0.036037 BFGS: 75 15:57:15 -399.920309 0.036964 BFGS: 76 15:57:15 -399.922159 0.036050 BFGS: 77 15:57:16 -399.923756 0.032320 BFGS: 78 15:57:16 -399.925114 0.033598 BFGS: 79 15:57:16 -399.926101 0.035836 BFGS: 80 15:57:16 -399.926941 0.034305 BFGS: 81 15:57:17 -399.928137 0.022261 BFGS: 82 15:57:17 -399.928496 0.017727 BFGS: 83 15:57:17 -399.928808 0.010607 BFGS: 84 15:57:17 -399.928933 0.010995 BFGS: 85 15:57:17 -399.928995 0.011371 BFGS: 86 15:57:18 -399.929032 0.011333 BFGS: 87 15:57:18 -399.929052 0.011115 BFGS: 88 15:57:18 -399.929061 0.010953 BFGS: 89 15:57:18 -399.929071 0.010837 BFGS: 90 15:57:19 -399.929085 0.010794 BFGS: 91 15:57:19 -399.929112 0.010866 BFGS: 92 15:57:19 -399.929160 0.011087 BFGS: 93 15:57:19 -399.929253 0.011420 BFGS: 94 15:57:19 -399.929433 0.014601 BFGS: 95 15:57:20 -399.929763 0.019869 BFGS: 96 15:57:20 -399.930197 0.020633 BFGS: 97 15:57:20 -399.930620 0.015415 BFGS: 98 15:57:21 -399.930882 0.008498 BFGS: 99 15:57:21 -399.930938 0.004737 BFGS: 100 15:57:21 -399.930951 0.001921 BFGS: 101 15:57:21 -399.930954 0.000989 BFGS: 102 15:57:21 -399.930955 0.000600 BFGS: 103 15:57:22 -399.930955 0.000285 BFGS: 104 15:57:22 -399.930955 0.000111 BFGS: 105 15:57:22 -399.930955 0.000045 BFGS: 106 15:57:22 -399.930955 0.000025 BFGS: 107 15:57:22 -399.930955 0.000014 BFGS: 108 15:57:23 -399.930955 0.000005 BFGS: 109 15:57:23 -399.930955 0.000002 BFGS: 110 15:57:23 -399.930955 0.000001 BFGS: 111 15:57:23 -399.930955 0.000000 BFGS: 112 15:57:23 -399.930955 0.000000 BFGS: 113 15:57:24 -399.930955 0.000000 BFGS: 114 15:57:24 -399.930955 0.000000 BFGS: 115 15:57:24 -399.930955 0.000000 BFGS: 116 15:57:24 -399.930955 0.000000 Minimization converged after 116 steps. Maximum force component: 8.074696073671202e-09 eV/Angstrom Maximum stress component: 5.642077213966542e-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 1.44401446e-01 2.50000000e-01] [0.00000000e+00 8.55598554e-01 7.50000000e-01] [5.00000000e-01 6.44401446e-01 2.50000000e-01] [5.00000000e-01 3.55598554e-01 7.50000000e-01] [3.95305525e-01 1.38122874e-16 1.60438298e-36] [6.04694475e-01 1.38122874e-16 5.00000000e-01] [8.95305525e-01 5.00000000e-01 0.00000000e+00] [1.04694475e-01 5.00000000e-01 5.00000000e-01] [6.04694475e-01 1.38122874e-16 1.61630473e-36] [3.95305525e-01 1.38122874e-16 5.00000000e-01] [1.04694475e-01 5.00000000e-01 1.70740554e-36] [8.95305525e-01 5.00000000e-01 5.00000000e-01] [2.77647677e-36 7.52114526e-01 5.58730463e-01] [1.80557206e-37 2.47885474e-01 5.87304626e-02] [0.00000000e+00 7.52114526e-01 9.41269537e-01] [1.31881103e-36 2.47885474e-01 4.41269537e-01] [5.00000000e-01 2.52114526e-01 5.58730463e-01] [5.00000000e-01 7.47885474e-01 5.87304626e-02] [5.00000000e-01 2.52114526e-01 9.41269537e-01] [5.00000000e-01 7.47885474e-01 4.41269537e-01] [9.05724621e-37 5.80961039e-01 6.30397520e-01] [8.85422789e-37 4.19038961e-01 1.30397520e-01] [9.87461520e-37 5.80961039e-01 8.69602480e-01] [0.00000000e+00 4.19038961e-01 3.69602480e-01] [5.00000000e-01 8.09610390e-02 6.30397520e-01] [5.00000000e-01 9.19038961e-01 1.30397520e-01] [5.00000000e-01 8.09610390e-02 8.69602480e-01] [5.00000000e-01 9.19038961e-01 3.69602480e-01] [1.15466207e-01 4.37506293e-02 2.50000000e-01] [8.84533793e-01 9.56249371e-01 7.50000000e-01] [8.84533793e-01 4.37506293e-02 2.50000000e-01] [1.15466207e-01 9.56249371e-01 7.50000000e-01] [6.15466207e-01 5.43750629e-01 2.50000000e-01] [3.84533793e-01 4.56249371e-01 7.50000000e-01] [3.84533793e-01 5.43750629e-01 2.50000000e-01] [6.15466207e-01 4.56249371e-01 7.50000000e-01] [4.28971261e-01 3.72431013e-01 2.50000000e-01] [5.71028739e-01 6.27568987e-01 7.50000000e-01] [5.71028739e-01 3.72431013e-01 2.50000000e-01] [4.28971261e-01 6.27568987e-01 7.50000000e-01] [9.28971261e-01 8.72431013e-01 2.50000000e-01] [7.10287385e-02 1.27568987e-01 7.50000000e-01] [7.10287385e-02 8.72431013e-01 2.50000000e-01] [9.28971261e-01 1.27568987e-01 7.50000000e-01] [6.20321559e-01 2.87992625e-01 4.40749595e-01] [3.79678441e-01 7.12007375e-01 9.40749595e-01] [3.79678441e-01 2.87992625e-01 5.92504049e-02] [6.20321559e-01 7.12007375e-01 5.59250405e-01] [1.20321559e-01 7.87992625e-01 4.40749595e-01] [8.79678441e-01 2.12007375e-01 9.40749595e-01] [8.79678441e-01 7.87992625e-01 5.92504049e-02] [1.20321559e-01 2.12007375e-01 5.59250405e-01] [3.79678441e-01 7.12007375e-01 5.59250405e-01] [6.20321559e-01 2.87992625e-01 5.92504049e-02] [6.20321559e-01 7.12007375e-01 9.40749595e-01] [3.79678441e-01 2.87992625e-01 4.40749595e-01] [8.79678441e-01 2.12007375e-01 5.59250405e-01] [1.20321559e-01 7.87992625e-01 5.92504049e-02] [1.20321559e-01 2.12007375e-01 9.40749595e-01] [8.79678441e-01 7.87992625e-01 4.40749595e-01] [6.76562391e-01 1.25088524e-01 3.72632432e-01] [3.23437609e-01 8.74911476e-01 8.72632432e-01] [3.23437609e-01 1.25088524e-01 1.27367568e-01] [6.76562391e-01 8.74911476e-01 6.27367568e-01] [1.76562391e-01 6.25088524e-01 3.72632432e-01] [8.23437609e-01 3.74911476e-01 8.72632432e-01] [8.23437609e-01 6.25088524e-01 1.27367568e-01] [1.76562391e-01 3.74911476e-01 6.27367568e-01] [3.23437609e-01 8.74911476e-01 6.27367568e-01] [6.76562391e-01 1.25088524e-01 1.27367568e-01] [6.76562391e-01 8.74911476e-01 8.72632432e-01] [3.23437609e-01 1.25088524e-01 3.72632432e-01] [8.23437609e-01 3.74911476e-01 6.27367568e-01] [1.76562391e-01 6.25088524e-01 1.27367568e-01] [1.76562391e-01 3.74911476e-01 8.72632432e-01] [8.23437609e-01 6.25088524e-01 3.72632432e-01] [8.07271118e-01 8.06825744e-02 4.41766637e-01] [1.92728882e-01 9.19317426e-01 9.41766637e-01] [1.92728882e-01 8.06825744e-02 5.82333631e-02] [8.07271118e-01 9.19317426e-01 5.58233363e-01] [3.07271118e-01 5.80682574e-01 4.41766637e-01] [6.92728882e-01 4.19317426e-01 9.41766637e-01] [6.92728882e-01 5.80682574e-01 5.82333631e-02] [3.07271118e-01 4.19317426e-01 5.58233363e-01] [1.92728882e-01 9.19317426e-01 5.58233363e-01] [8.07271118e-01 8.06825744e-02 5.82333631e-02] [8.07271118e-01 9.19317426e-01 9.41766637e-01] [1.92728882e-01 8.06825744e-02 4.41766637e-01] [6.92728882e-01 4.19317426e-01 5.58233363e-01] [3.07271118e-01 5.80682574e-01 5.82333631e-02] [3.07271118e-01 4.19317426e-01 9.41766637e-01] [6.92728882e-01 5.80682574e-01 4.41766637e-01]] cellpar = Cell([[16.34944477551325, -4.779261252134429e-37, 0.0], [-9.517226766591219e-37, 12.745230714152656, 0.0], [0.0, 0.0, 9.72624114136074]]) forces = [[ 4.55037745e-46 -6.09375103e-09 4.79540712e-31] [-4.55037745e-46 6.09375103e-09 -4.79540712e-31] [ 4.55037745e-46 -6.09375103e-09 2.39770356e-31] [-4.55037745e-46 6.09375103e-09 -2.39770356e-31] [-1.19073259e-09 3.48074335e-47 -2.39770356e-31] [ 1.19073259e-09 -3.48074335e-47 0.00000000e+00] [-1.19073259e-09 7.85485487e-32 0.00000000e+00] [ 1.19073259e-09 3.92742744e-32 0.00000000e+00] [ 1.19073259e-09 -3.48074335e-47 2.39770356e-31] [-1.19073259e-09 3.48074335e-47 0.00000000e+00] [ 1.19073259e-09 -3.48074335e-47 -1.79827767e-31] [-1.19073259e-09 3.92742744e-32 0.00000000e+00] [ 1.69239514e-46 -2.26641300e-09 -1.68061026e-09] [-1.69239514e-46 2.26641300e-09 -1.68061026e-09] [ 1.69239514e-46 -2.26641300e-09 1.68061026e-09] [-1.69239514e-46 2.26641300e-09 1.68061026e-09] [ 1.69239514e-46 -2.26641300e-09 -1.68061026e-09] [-1.69239514e-46 2.26641300e-09 -1.68061026e-09] [ 1.69239514e-46 -2.26641300e-09 1.68061026e-09] [-1.69239514e-46 2.26641300e-09 1.68061026e-09] [-1.99131612e-46 2.66672046e-09 -3.84225851e-10] [ 1.99131612e-46 -2.66672046e-09 -3.84225851e-10] [-1.99131612e-46 2.66672046e-09 3.84225851e-10] [ 1.99131612e-46 -2.66672046e-09 3.84225851e-10] [-1.99131612e-46 2.66672046e-09 -3.84225851e-10] [ 1.99131612e-46 -2.66672046e-09 -3.84225851e-10] [-1.99131612e-46 2.66672046e-09 3.84225851e-10] [ 1.99131612e-46 -2.66672046e-09 3.84225851e-10] [-1.06599872e-09 -1.73607690e-09 0.00000000e+00] [ 1.06599872e-09 1.73607690e-09 0.00000000e+00] [ 1.06599872e-09 -1.73607690e-09 -2.39770356e-31] [-1.06599872e-09 1.73607690e-09 0.00000000e+00] [-1.06599872e-09 -1.73607690e-09 0.00000000e+00] [ 1.06599872e-09 1.73607690e-09 1.19885178e-31] [ 1.06599872e-09 -1.73607690e-09 -2.39770356e-31] [-1.06599872e-09 1.73607690e-09 0.00000000e+00] [ 3.20189885e-09 8.07469607e-09 -2.39770356e-31] [-3.20189885e-09 -8.07469607e-09 -2.99712945e-31] [-3.20189885e-09 8.07469607e-09 -2.39770356e-31] [ 3.20189885e-09 -8.07469607e-09 3.29684239e-31] [ 3.20189885e-09 8.07469607e-09 2.39770356e-31] [-3.20189885e-09 -8.07469607e-09 -3.59655534e-31] [-3.20189885e-09 8.07469607e-09 0.00000000e+00] [ 3.20189885e-09 -8.07469607e-09 1.19885178e-31] [ 3.41280883e-09 -4.08838539e-09 1.40677990e-09] [-3.41280883e-09 4.08838539e-09 1.40677990e-09] [-3.41280883e-09 -4.08838539e-09 -1.40677990e-09] [ 3.41280883e-09 4.08838539e-09 -1.40677990e-09] [ 3.41280883e-09 -4.08838539e-09 1.40677990e-09] [-3.41280883e-09 4.08838539e-09 1.40677990e-09] [-3.41280883e-09 -4.08838539e-09 -1.40677990e-09] [ 3.41280883e-09 4.08838539e-09 -1.40677990e-09] [-3.41280883e-09 4.08838539e-09 -1.40677990e-09] [ 3.41280883e-09 -4.08838539e-09 -1.40677990e-09] [ 3.41280883e-09 4.08838539e-09 1.40677990e-09] [-3.41280883e-09 -4.08838539e-09 1.40677990e-09] [-3.41280883e-09 4.08838539e-09 -1.40677990e-09] [ 3.41280883e-09 -4.08838539e-09 -1.40677990e-09] [ 3.41280883e-09 4.08838539e-09 1.40677990e-09] [-3.41280883e-09 -4.08838539e-09 1.40677990e-09] [-3.68552650e-09 2.09381087e-09 -7.79471301e-10] [ 3.68552650e-09 -2.09381087e-09 -7.79471301e-10] [ 3.68552650e-09 2.09381087e-09 7.79471301e-10] [-3.68552650e-09 -2.09381087e-09 7.79471301e-10] [-3.68552650e-09 2.09381087e-09 -7.79471301e-10] [ 3.68552650e-09 -2.09381087e-09 -7.79471301e-10] [ 3.68552650e-09 2.09381087e-09 7.79471301e-10] [-3.68552650e-09 -2.09381087e-09 7.79471301e-10] [ 3.68552650e-09 -2.09381087e-09 7.79471301e-10] [-3.68552650e-09 2.09381087e-09 7.79471301e-10] [-3.68552650e-09 -2.09381087e-09 -7.79471301e-10] [ 3.68552650e-09 2.09381087e-09 -7.79471301e-10] [ 3.68552650e-09 -2.09381087e-09 7.79471301e-10] [-3.68552650e-09 2.09381087e-09 7.79471301e-10] [-3.68552650e-09 -2.09381087e-09 -7.79471301e-10] [ 3.68552650e-09 2.09381087e-09 -7.79471301e-10] [ 4.18251632e-09 1.04280281e-09 -2.34058815e-09] [-4.18251632e-09 -1.04280281e-09 -2.34058815e-09] [-4.18251632e-09 1.04280281e-09 2.34058815e-09] [ 4.18251632e-09 -1.04280281e-09 2.34058815e-09] [ 4.18251632e-09 1.04280281e-09 -2.34058815e-09] [-4.18251632e-09 -1.04280281e-09 -2.34058815e-09] [-4.18251632e-09 1.04280281e-09 2.34058815e-09] [ 4.18251632e-09 -1.04280281e-09 2.34058815e-09] [-4.18251632e-09 -1.04280281e-09 2.34058815e-09] [ 4.18251632e-09 1.04280281e-09 2.34058815e-09] [ 4.18251632e-09 -1.04280281e-09 -2.34058815e-09] [-4.18251632e-09 1.04280281e-09 -2.34058815e-09] [-4.18251632e-09 -1.04280281e-09 2.34058815e-09] [ 4.18251632e-09 1.04280281e-09 2.34058815e-09] [ 4.18251632e-09 -1.04280281e-09 -2.34058815e-09] [-4.18251632e-09 1.04280281e-09 -2.34058815e-09]] stress = [ 5.64207721e-11 4.28249599e-11 -1.29407755e-11 0.00000000e+00 0.00000000e+00 4.73216345e-34] energy per atom = -4.347075598107416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0