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 11:33:19 -884.621858 2.8199 BFGS: 1 11:33:20 -888.916616 0.8872 BFGS: 2 11:33:20 -889.408472 0.5419 BFGS: 3 11:33:21 -889.819579 0.6824 BFGS: 4 11:33:21 -890.091315 0.5965 BFGS: 5 11:33:21 -890.451057 0.5173 BFGS: 6 11:33:21 -890.579535 0.3378 BFGS: 7 11:33:21 -890.667232 0.2632 BFGS: 8 11:33:22 -890.703502 0.2694 BFGS: 9 11:33:22 -890.723227 0.2934 BFGS: 10 11:33:22 -890.737810 0.3193 BFGS: 11 11:33:22 -890.753814 0.3428 BFGS: 12 11:33:22 -890.772833 0.3562 BFGS: 13 11:33:22 -890.797851 0.3573 BFGS: 14 11:33:23 -890.823840 0.3512 BFGS: 15 11:33:23 -890.851633 0.3434 BFGS: 16 11:33:23 -890.880778 0.3353 BFGS: 17 11:33:23 -890.910799 0.3273 BFGS: 18 11:33:23 -890.941295 0.3194 BFGS: 19 11:33:23 -890.972043 0.3117 BFGS: 20 11:33:23 -891.002867 0.3041 BFGS: 21 11:33:23 -891.033639 0.2965 BFGS: 22 11:33:24 -891.064267 0.2890 BFGS: 23 11:33:24 -891.094677 0.2817 BFGS: 24 11:33:24 -891.124819 0.2743 BFGS: 25 11:33:24 -891.154646 0.2671 BFGS: 26 11:33:24 -891.184139 0.2604 BFGS: 27 11:33:24 -891.213242 0.2584 BFGS: 28 11:33:25 -891.241942 0.2558 BFGS: 29 11:33:25 -891.270223 0.2528 BFGS: 30 11:33:25 -891.298061 0.2495 BFGS: 31 11:33:25 -891.325422 0.2458 BFGS: 32 11:33:26 -891.352320 0.2417 BFGS: 33 11:33:26 -891.378706 0.2373 BFGS: 34 11:33:26 -891.404552 0.2326 BFGS: 35 11:33:26 -891.429835 0.2277 BFGS: 36 11:33:27 -891.454534 0.2225 BFGS: 37 11:33:27 -891.478630 0.2171 BFGS: 38 11:33:27 -891.502106 0.2116 BFGS: 39 11:33:27 -891.524934 0.2058 BFGS: 40 11:33:28 -891.547110 0.1999 BFGS: 41 11:33:28 -891.568620 0.1939 BFGS: 42 11:33:28 -891.589421 0.1879 BFGS: 43 11:33:28 -891.609567 0.1815 BFGS: 44 11:33:28 -891.628991 0.1747 BFGS: 45 11:33:28 -891.647646 0.1676 BFGS: 46 11:33:29 -891.665510 0.1603 BFGS: 47 11:33:29 -891.682559 0.1529 BFGS: 48 11:33:29 -891.698779 0.1453 BFGS: 49 11:33:29 -891.714154 0.1376 BFGS: 50 11:33:29 -891.728674 0.1298 BFGS: 51 11:33:29 -891.742324 0.1219 BFGS: 52 11:33:29 -891.755102 0.1138 BFGS: 53 11:33:30 -891.766991 0.1057 BFGS: 54 11:33:30 -891.777982 0.0975 BFGS: 55 11:33:30 -891.788066 0.0892 BFGS: 56 11:33:30 -891.797233 0.0808 BFGS: 57 11:33:30 -891.805473 0.0723 BFGS: 58 11:33:30 -891.812763 0.0636 BFGS: 59 11:33:31 -891.819097 0.0565 BFGS: 60 11:33:31 -891.824471 0.0532 BFGS: 61 11:33:31 -891.828882 0.0498 BFGS: 62 11:33:31 -891.832320 0.0464 BFGS: 63 11:33:31 -891.834785 0.0428 BFGS: 64 11:33:32 -891.836273 0.0393 BFGS: 65 11:33:32 -891.836797 0.0356 BFGS: 66 11:33:32 -891.836824 0.0353 BFGS: 67 11:33:32 -891.837228 0.0303 BFGS: 68 11:33:32 -891.837646 0.0252 BFGS: 69 11:33:32 -891.838303 0.0214 BFGS: 70 11:33:32 -891.838895 0.0262 BFGS: 71 11:33:32 -891.839496 0.0265 BFGS: 72 11:33:33 -891.840156 0.0225 BFGS: 73 11:33:33 -891.841012 0.0142 BFGS: 74 11:33:33 -891.841716 0.0148 BFGS: 75 11:33:33 -891.842120 0.0114 BFGS: 76 11:33:33 -891.842223 0.0049 BFGS: 77 11:33:33 -891.842240 0.0011 BFGS: 78 11:33:33 -891.842242 0.0002 BFGS: 79 11:33:33 -891.842242 0.0001 BFGS: 80 11:33:34 -891.842242 0.0000 BFGS: 81 11:33:34 -891.842242 0.0000 BFGS: 82 11:33:34 -891.842242 0.0000 BFGS: 83 11:33:34 -891.842242 0.0000 BFGS: 84 11:33:34 -891.842242 0.0000 BFGS: 85 11:33:34 -891.842242 0.0000 BFGS: 86 11:33:34 -891.842242 0.0000 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