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 16:48:18 -397.421636 0.7814 BFGS: 1 16:48:18 -397.563228 0.7503 BFGS: 2 16:48:18 -397.844143 0.6620 BFGS: 3 16:48:19 -397.892779 0.6424 BFGS: 4 16:48:20 -397.975142 0.5986 BFGS: 5 16:48:20 -398.043273 0.5674 BFGS: 6 16:48:21 -398.105547 0.5599 BFGS: 7 16:48:21 -398.172385 0.5556 BFGS: 8 16:48:21 -398.238706 0.5510 BFGS: 9 16:48:21 -398.305693 0.5471 BFGS: 10 16:48:21 -398.374852 0.5483 BFGS: 11 16:48:22 -398.443340 0.5405 BFGS: 12 16:48:22 -398.510600 0.5303 BFGS: 13 16:48:22 -398.576608 0.5181 BFGS: 14 16:48:22 -398.641486 0.5033 BFGS: 15 16:48:23 -398.705281 0.4923 BFGS: 16 16:48:23 -398.767802 0.4800 BFGS: 17 16:48:23 -398.828995 0.4692 BFGS: 18 16:48:24 -398.888538 0.4571 BFGS: 19 16:48:24 -398.946988 0.4444 BFGS: 20 16:48:25 -399.003842 0.4295 BFGS: 21 16:48:25 -399.060027 0.4151 BFGS: 22 16:48:26 -399.114771 0.4005 BFGS: 23 16:48:27 -399.168108 0.3859 BFGS: 24 16:48:27 -399.219646 0.3711 BFGS: 25 16:48:27 -399.269411 0.3563 BFGS: 26 16:48:27 -399.317352 0.3411 BFGS: 27 16:48:27 -399.363511 0.3255 BFGS: 28 16:48:27 -399.407752 0.3096 BFGS: 29 16:48:28 -399.449923 0.2944 BFGS: 30 16:48:28 -399.489790 0.2851 BFGS: 31 16:48:28 -399.527755 0.2754 BFGS: 32 16:48:28 -399.563373 0.2632 BFGS: 33 16:48:28 -399.596964 0.2507 BFGS: 34 16:48:28 -399.628281 0.2347 BFGS: 35 16:48:28 -399.657070 0.2179 BFGS: 36 16:48:29 -399.683183 0.1996 BFGS: 37 16:48:29 -399.706640 0.1739 BFGS: 38 16:48:29 -399.726874 0.1525 BFGS: 39 16:48:29 -399.744711 0.1315 BFGS: 40 16:48:29 -399.760525 0.1244 BFGS: 41 16:48:29 -399.774274 0.1345 BFGS: 42 16:48:29 -399.786250 0.1376 BFGS: 43 16:48:29 -399.796713 0.1355 BFGS: 44 16:48:29 -399.806688 0.1244 BFGS: 45 16:48:30 -399.818445 0.1005 BFGS: 46 16:48:30 -399.831461 0.0990 BFGS: 47 16:48:30 -399.848420 0.0879 BFGS: 48 16:48:31 -399.856504 0.0718 BFGS: 49 16:48:31 -399.860039 0.0670 BFGS: 50 16:48:31 -399.862860 0.0732 BFGS: 51 16:48:32 -399.865857 0.0731 BFGS: 52 16:48:32 -399.868170 0.0755 BFGS: 53 16:48:32 -399.869231 0.0829 BFGS: 54 16:48:32 -399.869785 0.0858 BFGS: 55 16:48:33 -399.870510 0.0866 BFGS: 56 16:48:33 -399.871748 0.0848 BFGS: 57 16:48:33 -399.873543 0.0794 BFGS: 58 16:48:33 -399.875737 0.0716 BFGS: 59 16:48:34 -399.877969 0.0644 BFGS: 60 16:48:34 -399.880044 0.0609 BFGS: 61 16:48:34 -399.882131 0.0614 BFGS: 62 16:48:34 -399.884272 0.0646 BFGS: 63 16:48:34 -399.886723 0.0683 BFGS: 64 16:48:34 -399.889456 0.0697 BFGS: 65 16:48:35 -399.892682 0.0682 BFGS: 66 16:48:35 -399.896216 0.0639 BFGS: 67 16:48:35 -399.899372 0.0649 BFGS: 68 16:48:36 -399.902368 0.0639 BFGS: 69 16:48:36 -399.905273 0.0604 BFGS: 70 16:48:37 -399.908098 0.0555 BFGS: 71 16:48:37 -399.910833 0.0496 BFGS: 72 16:48:38 -399.913452 0.0441 BFGS: 73 16:48:38 -399.915927 0.0390 BFGS: 74 16:48:38 -399.918224 0.0360 BFGS: 75 16:48:39 -399.920309 0.0370 BFGS: 76 16:48:39 -399.922159 0.0360 BFGS: 77 16:48:39 -399.923756 0.0323 BFGS: 78 16:48:40 -399.925114 0.0336 BFGS: 79 16:48:40 -399.926101 0.0358 BFGS: 80 16:48:40 -399.926941 0.0343 BFGS: 81 16:48:40 -399.928137 0.0223 BFGS: 82 16:48:41 -399.928496 0.0177 BFGS: 83 16:48:41 -399.928808 0.0106 BFGS: 84 16:48:41 -399.928933 0.0110 BFGS: 85 16:48:41 -399.928995 0.0114 BFGS: 86 16:48:42 -399.929032 0.0113 BFGS: 87 16:48:42 -399.929052 0.0111 BFGS: 88 16:48:42 -399.929061 0.0110 BFGS: 89 16:48:42 -399.929071 0.0108 BFGS: 90 16:48:43 -399.929085 0.0108 BFGS: 91 16:48:43 -399.929112 0.0109 BFGS: 92 16:48:43 -399.929160 0.0111 BFGS: 93 16:48:43 -399.929253 0.0114 BFGS: 94 16:48:44 -399.929433 0.0146 BFGS: 95 16:48:44 -399.929763 0.0199 BFGS: 96 16:48:44 -399.930197 0.0206 BFGS: 97 16:48:44 -399.930620 0.0154 BFGS: 98 16:48:45 -399.930882 0.0085 BFGS: 99 16:48:45 -399.930938 0.0047 BFGS: 100 16:48:45 -399.930951 0.0019 BFGS: 101 16:48:45 -399.930954 0.0010 BFGS: 102 16:48:46 -399.930955 0.0006 BFGS: 103 16:48:46 -399.930955 0.0003 BFGS: 104 16:48:46 -399.930955 0.0001 BFGS: 105 16:48:46 -399.930955 0.0000 BFGS: 106 16:48:46 -399.930955 0.0000 BFGS: 107 16:48:46 -399.930955 0.0000 BFGS: 108 16:48:46 -399.930955 0.0000 BFGS: 109 16:48:47 -399.930955 0.0000 BFGS: 110 16:48:47 -399.930955 0.0000 BFGS: 111 16:48:47 -399.930955 0.0000 BFGS: 112 16:48:47 -399.930955 0.0000 BFGS: 113 16:48:47 -399.930955 0.0000 BFGS: 114 16:48:47 -399.930955 0.0000 BFGS: 115 16:48:47 -399.930955 0.0000 BFGS: 116 16:48:47 -399.930955 0.0000 Minimization converged after 116 steps. Maximum force component: 8.074696887256512e-09 eV/Angstrom Maximum stress component: 5.642095822579208e-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] [6.17599520e-35 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 0.00000000e+00] [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 1.92762850e-36] [3.95305525e-01 1.38122874e-16 5.00000000e-01] [1.04694475e-01 5.00000000e-01 2.45659952e-36] [8.95305525e-01 5.00000000e-01 5.00000000e-01] [1.13126969e-36 7.52114526e-01 5.58730463e-01] [3.42500651e-37 2.47885474e-01 5.87304626e-02] [0.00000000e+00 7.52114526e-01 9.41269537e-01] [2.37475181e-37 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] [0.00000000e+00 5.80961039e-01 6.30397520e-01] [6.57025937e-37 4.19038961e-01 1.30397520e-01] [0.00000000e+00 5.80961039e-01 8.69602480e-01] [3.14232549e-38 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([[16.349444775513252, -3.1163766112578334e-37, 0.0], [-6.0497817475548765e-37, 12.745230714152656, 0.0], [0.0, 0.0, 9.72624114136074]]) forces = [[-1.00761233e-31 -6.09373959e-09 0.00000000e+00] [ 2.01522466e-31 6.09373959e-09 0.00000000e+00] [ 2.89251685e-46 -6.09373959e-09 0.00000000e+00] [ 2.01522466e-31 6.09373959e-09 0.00000000e+00] [-1.19072906e-09 2.26965518e-47 0.00000000e+00] [ 1.19072906e-09 -2.26965518e-47 -4.79540712e-31] [-1.19072906e-09 2.26965518e-47 1.19885178e-31] [ 1.19072906e-09 -2.26965518e-47 -4.79540712e-31] [ 1.19072906e-09 7.85485487e-32 4.79540712e-31] [-1.19072906e-09 2.26965518e-47 0.00000000e+00] [ 1.19072906e-09 -2.26965518e-47 2.39770356e-31] [-1.19072906e-09 2.26965518e-47 0.00000000e+00] [ 1.07579247e-46 -2.26639965e-09 -1.68060089e-09] [-1.07579247e-46 2.26639965e-09 -1.68060089e-09] [ 1.07579247e-46 -2.26639965e-09 1.68060089e-09] [-1.07579247e-46 2.26639965e-09 1.68060089e-09] [ 1.07579247e-46 -2.26639965e-09 -1.68060089e-09] [-1.07579247e-46 2.26639965e-09 -1.68060089e-09] [ 1.07579247e-46 -2.26639965e-09 1.68060089e-09] [-1.07579247e-46 2.26639965e-09 1.68060089e-09] [-1.26581578e-46 2.66672664e-09 -3.84232958e-10] [ 1.26581578e-46 -2.66672664e-09 -3.84232958e-10] [-1.26581578e-46 2.66672664e-09 3.84232958e-10] [ 1.26581578e-46 -2.66672664e-09 3.84232958e-10] [-1.26581578e-46 2.66672664e-09 -3.84232958e-10] [ 1.26581578e-46 -2.66672664e-09 -3.84232958e-10] [-1.26581578e-46 2.66672664e-09 3.84232958e-10] [ 1.26581578e-46 -2.66672664e-09 3.84232958e-10] [-1.06601458e-09 -1.73607158e-09 0.00000000e+00] [ 1.06601458e-09 1.73607158e-09 0.00000000e+00] [ 1.06601458e-09 -1.73607158e-09 -4.79540712e-31] [-1.06601458e-09 1.73607158e-09 4.79540712e-31] [-1.06601458e-09 -1.73607158e-09 4.79540712e-31] [ 1.06601458e-09 1.73607158e-09 -4.79540712e-31] [ 1.06601458e-09 -1.73607158e-09 0.00000000e+00] [-1.06601458e-09 1.73607158e-09 0.00000000e+00] [ 3.20187422e-09 8.07469689e-09 0.00000000e+00] [-3.20187422e-09 -8.07469689e-09 0.00000000e+00] [-3.20187422e-09 8.07469689e-09 0.00000000e+00] [ 3.20187422e-09 -8.07469689e-09 0.00000000e+00] [ 3.20187422e-09 8.07469689e-09 0.00000000e+00] [-3.20187422e-09 -8.07469689e-09 0.00000000e+00] [-3.20187422e-09 8.07469689e-09 0.00000000e+00] [ 3.20187422e-09 -8.07469689e-09 0.00000000e+00] [ 3.41280059e-09 -4.08838815e-09 1.40677659e-09] [-3.41280059e-09 4.08838815e-09 1.40677659e-09] [-3.41280059e-09 -4.08838815e-09 -1.40677659e-09] [ 3.41280059e-09 4.08838815e-09 -1.40677659e-09] [ 3.41280059e-09 -4.08838815e-09 1.40677659e-09] [-3.41280059e-09 4.08838815e-09 1.40677659e-09] [-3.41280059e-09 -4.08838815e-09 -1.40677659e-09] [ 3.41280059e-09 4.08838815e-09 -1.40677659e-09] [-3.41280059e-09 4.08838815e-09 -1.40677659e-09] [ 3.41280059e-09 -4.08838815e-09 -1.40677659e-09] [ 3.41280059e-09 4.08838815e-09 1.40677659e-09] [-3.41280059e-09 -4.08838815e-09 1.40677659e-09] [-3.41280059e-09 4.08838815e-09 -1.40677659e-09] [ 3.41280059e-09 -4.08838815e-09 -1.40677659e-09] [ 3.41280059e-09 4.08838815e-09 1.40677659e-09] [-3.41280059e-09 -4.08838815e-09 1.40677659e-09] [-3.68551282e-09 2.09381011e-09 -7.79467241e-10] [ 3.68551282e-09 -2.09381011e-09 -7.79467241e-10] [ 3.68551282e-09 2.09381011e-09 7.79467241e-10] [-3.68551282e-09 -2.09381011e-09 7.79467241e-10] [-3.68551282e-09 2.09381011e-09 -7.79467241e-10] [ 3.68551282e-09 -2.09381011e-09 -7.79467241e-10] [ 3.68551282e-09 2.09381011e-09 7.79467241e-10] [-3.68551282e-09 -2.09381011e-09 7.79467241e-10] [ 3.68551282e-09 -2.09381011e-09 7.79467241e-10] [-3.68551282e-09 2.09381011e-09 7.79467241e-10] [-3.68551282e-09 -2.09381011e-09 -7.79467241e-10] [ 3.68551282e-09 2.09381011e-09 -7.79467241e-10] [ 3.68551282e-09 -2.09381011e-09 7.79467241e-10] [-3.68551282e-09 2.09381011e-09 7.79467241e-10] [-3.68551282e-09 -2.09381011e-09 -7.79467241e-10] [ 3.68551282e-09 2.09381011e-09 -7.79467241e-10] [ 4.18250305e-09 1.04279025e-09 -2.34058080e-09] [-4.18250305e-09 -1.04279025e-09 -2.34058080e-09] [-4.18250305e-09 1.04279025e-09 2.34058080e-09] [ 4.18250305e-09 -1.04279025e-09 2.34058080e-09] [ 4.18250305e-09 1.04279025e-09 -2.34058080e-09] [-4.18250305e-09 -1.04279025e-09 -2.34058080e-09] [-4.18250305e-09 1.04279025e-09 2.34058080e-09] [ 4.18250305e-09 -1.04279025e-09 2.34058080e-09] [-4.18250305e-09 -1.04279025e-09 2.34058080e-09] [ 4.18250305e-09 1.04279025e-09 2.34058080e-09] [ 4.18250305e-09 -1.04279025e-09 -2.34058080e-09] [-4.18250305e-09 1.04279025e-09 -2.34058080e-09] [-4.18250305e-09 -1.04279025e-09 2.34058080e-09] [ 4.18250305e-09 1.04279025e-09 2.34058080e-09] [ 4.18250305e-09 -1.04279025e-09 -2.34058080e-09] [-4.18250305e-09 1.04279025e-09 -2.34058080e-09]] stress = [ 5.64209582e-11 4.28252343e-11 -1.29406433e-11 0.00000000e+00 0.00000000e+00 2.36608172e-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