element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 09:23:18 -884.621858 2.819858 BFGS: 1 09:23:18 -888.916616 0.887224 BFGS: 2 09:23:19 -889.408472 0.541866 BFGS: 3 09:23:19 -889.819579 0.682435 BFGS: 4 09:23:19 -890.091315 0.596478 BFGS: 5 09:23:19 -890.451057 0.517251 BFGS: 6 09:23:19 -890.579535 0.337800 BFGS: 7 09:23:19 -890.667232 0.263162 BFGS: 8 09:23:19 -890.703502 0.269402 BFGS: 9 09:23:19 -890.723227 0.293419 BFGS: 10 09:23:20 -890.737810 0.319300 BFGS: 11 09:23:20 -890.753814 0.342757 BFGS: 12 09:23:20 -890.772833 0.356242 BFGS: 13 09:23:20 -890.797851 0.357263 BFGS: 14 09:23:20 -890.823840 0.351232 BFGS: 15 09:23:21 -890.851633 0.343397 BFGS: 16 09:23:21 -890.880778 0.335253 BFGS: 17 09:23:21 -890.910799 0.327264 BFGS: 18 09:23:22 -890.941295 0.319415 BFGS: 19 09:23:22 -890.972043 0.311684 BFGS: 20 09:23:23 -891.002867 0.304053 BFGS: 21 09:23:23 -891.033639 0.296512 BFGS: 22 09:23:23 -891.064267 0.289048 BFGS: 23 09:23:23 -891.094677 0.281654 BFGS: 24 09:23:23 -891.124819 0.274322 BFGS: 25 09:23:23 -891.154646 0.267131 BFGS: 26 09:23:24 -891.184139 0.260448 BFGS: 27 09:23:24 -891.213242 0.258351 BFGS: 28 09:23:24 -891.241942 0.255784 BFGS: 29 09:23:25 -891.270223 0.252822 BFGS: 30 09:23:25 -891.298061 0.249491 BFGS: 31 09:23:25 -891.325422 0.245817 BFGS: 32 09:23:25 -891.352320 0.241732 BFGS: 33 09:23:25 -891.378706 0.237320 BFGS: 34 09:23:26 -891.404552 0.232626 BFGS: 35 09:23:26 -891.429835 0.227680 BFGS: 36 09:23:26 -891.454534 0.222508 BFGS: 37 09:23:26 -891.478630 0.217129 BFGS: 38 09:23:26 -891.502106 0.211563 BFGS: 39 09:23:27 -891.524934 0.205826 BFGS: 40 09:23:27 -891.547110 0.199946 BFGS: 41 09:23:27 -891.568620 0.193897 BFGS: 42 09:23:27 -891.589421 0.187910 BFGS: 43 09:23:27 -891.609567 0.181481 BFGS: 44 09:23:27 -891.628991 0.174659 BFGS: 45 09:23:28 -891.647646 0.167559 BFGS: 46 09:23:28 -891.665510 0.160283 BFGS: 47 09:23:28 -891.682559 0.152851 BFGS: 48 09:23:28 -891.698779 0.145282 BFGS: 49 09:23:28 -891.714154 0.137592 BFGS: 50 09:23:28 -891.728674 0.129795 BFGS: 51 09:23:29 -891.742324 0.121887 BFGS: 52 09:23:29 -891.755102 0.113841 BFGS: 53 09:23:29 -891.766991 0.105696 BFGS: 54 09:23:29 -891.777982 0.097468 BFGS: 55 09:23:29 -891.788066 0.089166 BFGS: 56 09:23:29 -891.797233 0.080773 BFGS: 57 09:23:29 -891.805473 0.072303 BFGS: 58 09:23:30 -891.812763 0.063647 BFGS: 59 09:23:30 -891.819097 0.056489 BFGS: 60 09:23:30 -891.824471 0.053181 BFGS: 61 09:23:30 -891.828882 0.049799 BFGS: 62 09:23:30 -891.832320 0.046358 BFGS: 63 09:23:30 -891.834785 0.042850 BFGS: 64 09:23:30 -891.836273 0.039296 BFGS: 65 09:23:31 -891.836797 0.035620 BFGS: 66 09:23:31 -891.836824 0.035313 BFGS: 67 09:23:31 -891.837228 0.030304 BFGS: 68 09:23:31 -891.837646 0.025230 BFGS: 69 09:23:31 -891.838303 0.021440 BFGS: 70 09:23:31 -891.838895 0.026248 BFGS: 71 09:23:32 -891.839496 0.026490 BFGS: 72 09:23:32 -891.840156 0.022512 BFGS: 73 09:23:32 -891.841012 0.014169 BFGS: 74 09:23:32 -891.841716 0.014776 BFGS: 75 09:23:32 -891.842120 0.011404 BFGS: 76 09:23:32 -891.842223 0.004897 BFGS: 77 09:23:32 -891.842240 0.001079 BFGS: 78 09:23:32 -891.842242 0.000202 BFGS: 79 09:23:32 -891.842242 0.000087 BFGS: 80 09:23:33 -891.842242 0.000034 BFGS: 81 09:23:33 -891.842242 0.000024 BFGS: 82 09:23:33 -891.842242 0.000010 BFGS: 83 09:23:33 -891.842242 0.000002 BFGS: 84 09:23:33 -891.842242 0.000000 BFGS: 85 09:23:33 -891.842242 0.000000 BFGS: 86 09:23:33 -891.842242 0.000000 Minimization converged after 86 steps. Maximum force component: 2.015588510247463e-09 eV/Angstrom Maximum stress component: 6.014195766213408e-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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[4.33645576e-01 0.00000000e+00 2.97382349e-32] [3.77731406e-16 4.33645576e-01 9.03000416e-32] [5.66354424e-01 5.66354424e-01 1.22451632e-16] [1.00312243e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.66978909e-01 3.33333333e-01] [2.33021091e-01 8.99687757e-01 3.33333333e-01] [7.66978909e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.00312243e-01 6.66666667e-01] [8.99687757e-01 2.33021091e-01 6.66666667e-01] [5.66354424e-01 4.35061411e-32 1.43264489e-32] [4.72164258e-17 5.66354424e-01 1.22451632e-16] [4.33645576e-01 4.33645576e-01 1.38923141e-31] [2.33021091e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.99687757e-01 3.33333333e-01] [1.00312243e-01 7.66978909e-01 3.33333333e-01] [8.99687757e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.33021091e-01 6.66666667e-01] [7.66978909e-01 1.00312243e-01 6.66666667e-01] [2.86550016e-01 6.05302833e-33 0.00000000e+00] [0.00000000e+00 2.86550016e-01 1.91019319e-32] [7.13449984e-01 7.13449984e-01 1.22451632e-16] [9.53216682e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.19883349e-01 3.33333333e-01] [3.80116651e-01 4.67833176e-02 3.33333333e-01] [6.19883349e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.53216682e-01 6.66666667e-01] [4.67833176e-02 3.80116651e-01 6.66666667e-01] [7.13449984e-01 1.43759423e-32 0.00000000e+00] [2.36082129e-16 7.13449984e-01 1.22451632e-16] [2.86550016e-01 2.86550016e-01 6.42519527e-32] [3.80116651e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.67833176e-02 3.33333333e-01] [9.53216682e-01 6.19883349e-01 3.33333333e-01] [4.67833176e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.80116651e-01 6.66666667e-01] [6.19883349e-01 9.53216682e-01 6.66666667e-01] [2.24194520e-01 1.00000000e+00 5.00000000e-01] [0.00000000e+00 2.24194520e-01 5.00000000e-01] [7.75805480e-01 7.75805480e-01 5.00000000e-01] [8.90861187e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.57527854e-01 8.33333333e-01] [4.42472146e-01 1.09138813e-01 8.33333333e-01] [5.57527854e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.90861187e-01 1.66666667e-01] [1.09138813e-01 4.42472146e-01 1.66666667e-01] [7.75805480e-01 1.00000000e+00 5.00000000e-01] [1.41649277e-16 7.75805480e-01 5.00000000e-01] [2.24194520e-01 2.24194520e-01 5.00000000e-01] [4.42472146e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 1.09138813e-01 8.33333333e-01] [8.90861187e-01 5.57527854e-01 8.33333333e-01] [1.09138813e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.42472146e-01 1.66666667e-01] [5.57527854e-01 8.90861187e-01 1.66666667e-01] [5.10748141e-01 4.89251859e-01 6.89191013e-01] [5.10748141e-01 2.14962825e-02 6.89191013e-01] [9.78503718e-01 4.89251859e-01 6.89191013e-01] [4.89251859e-01 5.10748141e-01 3.10808987e-01] [2.14962825e-02 5.10748141e-01 3.10808987e-01] [4.89251859e-01 9.78503718e-01 3.10808987e-01] [1.77414808e-01 8.22585192e-01 2.25243467e-02] [1.77414808e-01 3.54829616e-01 2.25243467e-02] [6.45170384e-01 8.22585192e-01 2.25243467e-02] [1.55918525e-01 8.44081475e-01 6.44142320e-01] [6.88162949e-01 8.44081475e-01 6.44142320e-01] [1.55918525e-01 3.11837051e-01 6.44142320e-01] [8.44081475e-01 1.55918525e-01 3.55857680e-01] [8.44081475e-01 6.88162949e-01 3.55857680e-01] [3.11837051e-01 1.55918525e-01 3.55857680e-01] [8.22585192e-01 1.77414808e-01 9.77475653e-01] [3.54829616e-01 1.77414808e-01 9.77475653e-01] [8.22585192e-01 6.45170384e-01 9.77475653e-01] [6.87513740e-01 7.66109663e-01 5.51610669e-01] [2.33890337e-01 9.21404077e-01 5.51610669e-01] [7.85959232e-02 3.12486260e-01 5.51610669e-01] [7.66109663e-01 6.87513740e-01 4.48389331e-01] [9.21404077e-01 2.33890337e-01 4.48389331e-01] [3.12486260e-01 7.85959232e-02 4.48389331e-01] [3.54180406e-01 9.94429962e-02 8.84944003e-01] [9.00557004e-01 2.54737410e-01 8.84944003e-01] [7.45262590e-01 6.45819594e-01 8.84944003e-01] [4.32776330e-01 2.08470730e-02 7.81722664e-01] [5.88070743e-01 5.67223670e-01 7.81722664e-01] [9.79152927e-01 4.11929257e-01 7.81722664e-01] [2.08470730e-02 4.32776330e-01 2.18277336e-01] [5.67223670e-01 5.88070743e-01 2.18277336e-01] [4.11929257e-01 9.79152927e-01 2.18277336e-01] [9.94429962e-02 3.54180406e-01 1.15055997e-01] [2.54737410e-01 9.00557004e-01 1.15055997e-01] [6.45819594e-01 7.45262590e-01 1.15055997e-01] [3.12486260e-01 2.33890337e-01 4.48389331e-01] [7.66109663e-01 7.85959232e-02 4.48389331e-01] [9.21404077e-01 6.87513740e-01 4.48389331e-01] [2.33890337e-01 3.12486260e-01 5.51610669e-01] [7.85959232e-02 7.66109663e-01 5.51610669e-01] [6.87513740e-01 9.21404077e-01 5.51610669e-01] [9.79152927e-01 5.67223670e-01 7.81722664e-01] [4.32776330e-01 4.11929257e-01 7.81722664e-01] [5.88070743e-01 2.08470730e-02 7.81722664e-01] [9.00557004e-01 6.45819594e-01 8.84944003e-01] [7.45262590e-01 9.94429962e-02 8.84944003e-01] [3.54180406e-01 2.54737410e-01 8.84944003e-01] [6.45819594e-01 9.00557004e-01 1.15055997e-01] [9.94429962e-02 7.45262590e-01 1.15055997e-01] [2.54737410e-01 3.54180406e-01 1.15055997e-01] [5.67223670e-01 9.79152927e-01 2.18277336e-01] [4.11929257e-01 4.32776330e-01 2.18277336e-01] [2.08470730e-02 5.88070743e-01 2.18277336e-01]] cellpar = Cell([[18.81079318449385, -7.730515787040782e-17, -1.83273703446626e-17], [-9.405396592246923, 16.29062476310686, -2.603249419395901e-16], [-7.224971689118989e-18, 3.9362059772712994e-15, 7.097997673485519]]) forces = [[-7.58089647e-10 3.12116977e-27 7.35185515e-28] [ 3.79044824e-10 -6.56524893e-10 1.04975198e-26] [ 3.79044824e-10 6.56524893e-10 -1.12485701e-26] [-7.58089647e-10 3.10689084e-27 7.46073107e-28] [ 3.79044824e-10 -6.56524893e-10 1.04962755e-26] [ 3.79044824e-10 6.56524893e-10 -1.12336386e-26] [-7.58089647e-10 3.12116977e-27 7.34874441e-28] [ 3.79044824e-10 -6.56524893e-10 1.04975198e-26] [ 3.79044824e-10 6.56524893e-10 -1.12498144e-26] [ 7.58089647e-10 -3.11260241e-27 -7.40629311e-28] [-3.79044824e-10 6.56524893e-10 -1.04944091e-26] [-3.79044824e-10 -6.56524893e-10 1.12361272e-26] [ 7.58089647e-10 -3.11545820e-27 -7.43584514e-28] [-3.79044824e-10 6.56524893e-10 -1.04912983e-26] [-3.79044824e-10 -6.56524893e-10 1.12398600e-26] [ 7.58089647e-10 -3.11260241e-27 -7.39229478e-28] [-3.79044824e-10 6.56524893e-10 -1.04962755e-26] [-3.79044824e-10 -6.56524893e-10 1.12348829e-26] [ 4.88884168e-10 -2.00912675e-27 -4.75698075e-28] [-2.44442084e-10 4.23386109e-10 -6.76667753e-27] [-2.44442084e-10 -4.23386109e-10 7.24049458e-27] [ 4.88884168e-10 -2.00984070e-27 -4.76942371e-28] [-2.44442084e-10 4.23386109e-10 -6.76666295e-27] [-2.44442084e-10 -4.23386109e-10 7.24204995e-27] [ 4.88884168e-10 -2.00930524e-27 -4.75698075e-28] [-2.44442084e-10 4.23386109e-10 -6.76627411e-27] [-2.44442084e-10 -4.23386109e-10 7.24049458e-27] [-4.88884168e-10 2.00930524e-27 4.76242455e-28] [ 2.44442084e-10 -4.23386109e-10 6.76580750e-27] [ 2.44442084e-10 4.23386109e-10 -7.24204995e-27] [-4.88884168e-10 2.00885902e-27 4.76475760e-28] [ 2.44442084e-10 -4.23386109e-10 6.76495205e-27] [ 2.44442084e-10 4.23386109e-10 -7.24096119e-27] [-4.88884168e-10 2.00948372e-27 4.76320223e-28] [ 2.44442084e-10 -4.23386109e-10 6.76557419e-27] [ 2.44442084e-10 4.23386109e-10 -7.24204995e-27] [ 1.59253127e-09 -6.55040535e-27 -1.55067123e-27] [-7.96265635e-10 1.37917254e-09 -2.20390420e-26] [-7.96265635e-10 -1.37917254e-09 2.35920901e-26] [ 1.59253127e-09 -6.55754482e-27 -1.55160445e-27] [-7.96265635e-10 1.37917254e-09 -2.20398635e-26] [-7.96265635e-10 -1.37917254e-09 2.35908458e-26] [ 1.59253127e-09 -6.55040535e-27 -1.55074899e-27] [-7.96265635e-10 1.37917254e-09 -2.20389302e-26] [-7.96265635e-10 -1.37917254e-09 2.35927122e-26] [-1.59253127e-09 6.54754957e-27 1.55175998e-27] [ 7.96265635e-10 -1.37917254e-09 2.20411078e-26] [ 7.96265635e-10 1.37917254e-09 -2.35908458e-26] [-1.59253127e-09 6.54897746e-27 1.55129337e-27] [ 7.96265635e-10 -1.37917254e-09 2.20414966e-26] [ 7.96265635e-10 1.37917254e-09 -2.35908458e-26] [-1.59253127e-09 6.54754957e-27 1.55160445e-27] [ 7.96265635e-10 -1.37917254e-09 2.20417299e-26] [ 7.96265635e-10 1.37917254e-09 -2.35911568e-26] [ 1.78260393e-10 -1.02918686e-10 -2.43355759e-11] [ 4.04388484e-26 2.05837372e-10 -2.43355759e-11] [-1.78260393e-10 -1.02918686e-10 -2.43355759e-11] [-1.78260393e-10 1.02918686e-10 2.43355759e-11] [ 1.78260393e-10 1.02918686e-10 2.43355759e-11] [-9.21376366e-26 -2.05837372e-10 2.43355759e-11] [ 1.78260393e-10 -1.02918686e-10 -2.43355759e-11] [ 4.04388484e-26 2.05837372e-10 -2.43355759e-11] [-1.78260393e-10 -1.02918686e-10 -2.43355759e-11] [-1.78260393e-10 1.02918686e-10 2.43355759e-11] [ 1.78260393e-10 1.02918686e-10 2.43355759e-11] [-2.52436106e-26 -2.05837372e-10 2.43355759e-11] [ 1.78260393e-10 -1.02918686e-10 -2.43355759e-11] [ 7.69423989e-26 2.05837372e-10 -2.43355759e-11] [-1.78260393e-10 -1.02918686e-10 -2.43355759e-11] [-1.78260393e-10 1.02918686e-10 2.43355759e-11] [ 1.78260393e-10 1.02918686e-10 2.43355759e-11] [-4.04388484e-26 -2.05837372e-10 2.43355759e-11] [ 1.06708009e-09 -7.42781420e-10 2.01558851e-09] [ 1.09727532e-10 1.29550918e-09 2.01558851e-09] [-1.17680763e-09 -5.52727760e-10 2.01558851e-09] [-1.17680763e-09 5.52727760e-10 -2.01558851e-09] [ 1.06708009e-09 7.42781420e-10 -2.01558851e-09] [ 1.09727532e-10 -1.29550918e-09 -2.01558851e-09] [ 1.06708009e-09 -7.42781420e-10 2.01558851e-09] [ 1.09727532e-10 1.29550918e-09 2.01558851e-09] [-1.17680763e-09 -5.52727760e-10 2.01558851e-09] [-1.17680763e-09 5.52727760e-10 -2.01558851e-09] [ 1.06708009e-09 7.42781420e-10 -2.01558851e-09] [ 1.09727532e-10 -1.29550918e-09 -2.01558851e-09] [ 1.06708009e-09 -7.42781420e-10 2.01558851e-09] [ 1.09727532e-10 1.29550918e-09 2.01558851e-09] [-1.17680763e-09 -5.52727760e-10 2.01558851e-09] [-1.17680763e-09 5.52727760e-10 -2.01558851e-09] [ 1.06708009e-09 7.42781420e-10 -2.01558851e-09] [ 1.09727532e-10 -1.29550918e-09 -2.01558851e-09] [-1.06708009e-09 7.42781420e-10 -2.01558851e-09] [-1.09727532e-10 -1.29550918e-09 -2.01558851e-09] [ 1.17680763e-09 5.52727760e-10 -2.01558851e-09] [ 1.17680763e-09 -5.52727760e-10 2.01558851e-09] [-1.06708009e-09 -7.42781420e-10 2.01558851e-09] [-1.09727532e-10 1.29550918e-09 2.01558851e-09] [-1.06708009e-09 7.42781420e-10 -2.01558851e-09] [-1.09727532e-10 -1.29550918e-09 -2.01558851e-09] [ 1.17680763e-09 5.52727760e-10 -2.01558851e-09] [ 1.17680763e-09 -5.52727760e-10 2.01558851e-09] [-1.06708009e-09 -7.42781420e-10 2.01558851e-09] [-1.09727532e-10 1.29550918e-09 2.01558851e-09] [-1.06708009e-09 7.42781420e-10 -2.01558851e-09] [-1.09727532e-10 -1.29550918e-09 -2.01558851e-09] [ 1.17680763e-09 5.52727760e-10 -2.01558851e-09] [ 1.17680763e-09 -5.52727760e-10 2.01558851e-09] [-1.06708009e-09 -7.42781420e-10 2.01558851e-09] [-1.09727532e-10 1.29550918e-09 2.01558851e-09]] stress = [ 5.61722617e-11 5.61722617e-11 6.01419577e-11 -2.26264665e-26 2.72391264e-27 -8.55377874e-27] energy per atom = -8.257798537520896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0