element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP12_92_b_a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985']
Parameter values for parameter set 1:
['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.23778777 0.11033928 0.18216985]
[0.30283022 0.30283022 0. ]]
spacegroup = 92
cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]]
=========================================
Step Time Energy fmax
BFGS: 0 18:13:15 -91.384228 1.0781
BFGS: 1 18:13:15 -91.501086 0.8454
BFGS: 2 18:13:15 -91.599585 0.2846
BFGS: 3 18:13:15 -91.602644 0.2809
BFGS: 4 18:13:15 -91.617281 0.1862
BFGS: 5 18:13:15 -91.619347 0.1606
BFGS: 6 18:13:15 -91.623135 0.1804
BFGS: 7 18:13:15 -91.630840 0.3354
BFGS: 8 18:13:15 -91.639729 0.4057
BFGS: 9 18:13:15 -91.649278 0.4145
BFGS: 10 18:13:15 -91.658968 0.3687
BFGS: 11 18:13:15 -91.667414 0.2682
BFGS: 12 18:13:15 -91.672654 0.1033
BFGS: 13 18:13:15 -91.673240 0.0195
BFGS: 14 18:13:15 -91.673292 0.0132
BFGS: 15 18:13:15 -91.673308 0.0122
BFGS: 16 18:13:15 -91.673321 0.0116
BFGS: 17 18:13:15 -91.673361 0.0128
BFGS: 18 18:13:15 -91.673416 0.0114
BFGS: 19 18:13:15 -91.673473 0.0086
BFGS: 20 18:13:15 -91.673499 0.0061
BFGS: 21 18:13:15 -91.673506 0.0035
BFGS: 22 18:13:15 -91.673508 0.0018
BFGS: 23 18:13:15 -91.673509 0.0006
BFGS: 24 18:13:15 -91.673509 0.0001
BFGS: 25 18:13:15 -91.673509 0.0000
BFGS: 26 18:13:15 -91.673509 0.0000
BFGS: 27 18:13:15 -91.673509 0.0000
BFGS: 28 18:13:15 -91.673509 0.0000
Minimization converged after 28 steps.
Maximum force component: 6.316719772248013e-09 eV/Angstrom
Maximum stress component: 3.3317821413036986e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[2.36207172e-01 1.16881190e-01 1.84156095e-01]
[7.63792828e-01 8.83118810e-01 6.84156095e-01]
[3.83118810e-01 7.36207172e-01 4.34156095e-01]
[6.16881190e-01 2.63792828e-01 9.34156095e-01]
[2.63792828e-01 6.16881190e-01 6.58439054e-02]
[7.36207172e-01 3.83118810e-01 5.65843905e-01]
[1.16881190e-01 2.36207172e-01 8.15843905e-01]
[8.83118810e-01 7.63792828e-01 3.15843905e-01]
[3.10268694e-01 3.10268694e-01 3.80585633e-32]
[6.89731306e-01 6.89731306e-01 5.00000000e-01]
[1.89731306e-01 8.10268694e-01 2.50000000e-01]
[8.10268694e-01 1.89731306e-01 7.50000000e-01]]
cellpar = Cell([[4.974597150963288, 1.0321746499509316e-36, 5.486337335654065e-39], [2.989699926648033e-37, 4.974597150963287, 4.1712327632876705e-18], [-1.4223349015555478e-37, 5.843091072378557e-18, 6.7101405881864045]])
forces = [[ 6.31671977e-09 2.17436305e-09 5.11502877e-10]
[-6.31671977e-09 -2.17436305e-09 5.11502877e-10]
[-2.17436305e-09 6.31671977e-09 5.11502877e-10]
[ 2.17436305e-09 -6.31671977e-09 5.11502877e-10]
[-6.31671977e-09 2.17436305e-09 -5.11502877e-10]
[ 6.31671977e-09 -2.17436305e-09 -5.11502877e-10]
[ 2.17436305e-09 6.31671977e-09 -5.11502877e-10]
[-2.17436305e-09 -6.31671977e-09 -5.11502877e-10]
[-2.39712034e-09 -2.39712034e-09 -2.01033217e-27]
[ 2.39712034e-09 2.39712034e-09 2.01000134e-27]
[ 2.39712034e-09 -2.39712034e-09 -2.00735465e-27]
[-2.39712034e-09 2.39712034e-09 2.01008404e-27]]
stress = [-9.56712914e-11 -9.56712914e-11 3.33178214e-10 2.61976198e-26
-2.21555315e-33 -1.93086759e-49]
energy per atom = -7.6394591174427395
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.24374505 0.07839595 0.16640477]
[0.28644073 0.28644073 0. ]]
spacegroup = 92
cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]]
=========================================
Step Time Energy fmax
BFGS: 0 18:13:16 -91.190025 0.7347
BFGS: 1 18:13:16 -91.223321 0.6380
BFGS: 2 18:13:16 -91.274334 0.2894
BFGS: 3 18:13:16 -91.279405 0.2669
BFGS: 4 18:13:16 -91.311603 0.2110
BFGS: 5 18:13:16 -91.338416 0.2511
BFGS: 6 18:13:16 -91.361525 0.2790
BFGS: 7 18:13:16 -91.383023 0.2998
BFGS: 8 18:13:16 -91.404618 0.3158
BFGS: 9 18:13:16 -91.427132 0.3350
BFGS: 10 18:13:16 -91.450768 0.3895
BFGS: 11 18:13:16 -91.474393 0.4103
BFGS: 12 18:13:16 -91.499323 0.4354
BFGS: 13 18:13:16 -91.525098 0.4543
BFGS: 14 18:13:16 -91.551306 0.4594
BFGS: 15 18:13:16 -91.577802 0.4456
BFGS: 16 18:13:16 -91.605136 0.4045
BFGS: 17 18:13:16 -91.634058 0.3136
BFGS: 18 18:13:16 -91.657693 0.1522
BFGS: 19 18:13:16 -91.665162 0.0881
BFGS: 20 18:13:16 -91.668141 0.0783
BFGS: 21 18:13:16 -91.668400 0.0792
BFGS: 22 18:13:16 -91.668837 0.0772
BFGS: 23 18:13:16 -91.669671 0.0690
BFGS: 24 18:13:16 -91.671142 0.0481
BFGS: 25 18:13:16 -91.672593 0.0197
BFGS: 26 18:13:16 -91.673346 0.0147
BFGS: 27 18:13:16 -91.673484 0.0092
BFGS: 28 18:13:16 -91.673500 0.0058
BFGS: 29 18:13:16 -91.673506 0.0031
BFGS: 30 18:13:16 -91.673509 0.0005
BFGS: 31 18:13:16 -91.673509 0.0001
BFGS: 32 18:13:16 -91.673509 0.0000
BFGS: 33 18:13:16 -91.673509 0.0000
BFGS: 34 18:13:16 -91.673509 0.0000
BFGS: 35 18:13:16 -91.673509 0.0000
BFGS: 36 18:13:16 -91.673509 0.0000
BFGS: 37 18:13:16 -91.673509 0.0000
Minimization converged after 37 steps.
Maximum force component: 2.6805570458182132e-09 eV/Angstrom
Maximum stress component: 1.5176685778304347e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[2.36207172e-01 1.16881190e-01 1.84156095e-01]
[7.63792828e-01 8.83118810e-01 6.84156095e-01]
[3.83118810e-01 7.36207172e-01 4.34156095e-01]
[6.16881190e-01 2.63792828e-01 9.34156095e-01]
[2.63792828e-01 6.16881190e-01 6.58439053e-02]
[7.36207172e-01 3.83118810e-01 5.65843905e-01]
[1.16881190e-01 2.36207172e-01 8.15843905e-01]
[8.83118810e-01 7.63792828e-01 3.15843905e-01]
[3.10268694e-01 3.10268694e-01 5.28686830e-32]
[6.89731306e-01 6.89731306e-01 5.00000000e-01]
[1.89731306e-01 8.10268694e-01 2.50000000e-01]
[8.10268694e-01 1.89731306e-01 7.50000000e-01]]
cellpar = Cell([[4.974597151325295, 1.032636992043304e-37, 2.8853178800708124e-39], [-2.432276295182247e-36, 4.974597151325293, -6.102695219008914e-18], [-3.9448975162214997e-38, -8.688619158211586e-18, 6.710140584655541]])
forces = [[ 1.03353526e-09 2.68055705e-09 1.13333517e-09]
[-1.03353526e-09 -2.68055705e-09 1.13333517e-09]
[-2.68055705e-09 1.03353526e-09 1.13333517e-09]
[ 2.68055705e-09 -1.03353526e-09 1.13333517e-09]
[-1.03353526e-09 2.68055705e-09 -1.13333517e-09]
[ 1.03353526e-09 -2.68055705e-09 -1.13333517e-09]
[ 2.68055705e-09 1.03353526e-09 -1.13333517e-09]
[-2.68055705e-09 -1.03353526e-09 -1.13333517e-09]
[-2.15498084e-09 -2.15498084e-09 2.64631628e-27]
[ 2.15498084e-09 2.15498084e-09 -2.64499294e-27]
[ 2.15498084e-09 -2.15498084e-09 2.64631628e-27]
[-2.15498084e-09 2.15498084e-09 -2.64234626e-27]]
stress = [-1.51766858e-10 -1.51766858e-10 -1.45749079e-10 3.25917906e-27
1.18162835e-32 -2.51712412e-49]
energy per atom = -7.639459117442752
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0