element(s):
['Mg', 'Sn']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8298']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Mg', 'Sn']
representative atom coordinates = [[0.25 0.25 0.25]
[0. 0. 0. ]]
spacegroup = 225
cell = [[6.8298, 0, 0], [0, 6.8298, 0], [0, 0, 6.8298]]
=========================================
Step Time Energy fmax
BFGS: 0 15:27:02 -17.626623 1.884528
BFGS: 1 15:27:02 -17.778801 1.883698
BFGS: 2 15:27:02 -18.061094 1.879659
BFGS: 3 15:27:02 -18.342523 1.872105
BFGS: 4 15:27:02 -18.623656 1.873135
BFGS: 5 15:27:03 -18.903537 1.857871
BFGS: 6 15:27:03 -19.181016 1.839604
BFGS: 7 15:27:03 -19.455157 1.814732
BFGS: 8 15:27:03 -19.725160 1.784348
BFGS: 9 15:27:03 -19.990160 1.747948
BFGS: 10 15:27:03 -20.249216 1.704983
BFGS: 11 15:27:03 -20.501298 1.654861
BFGS: 12 15:27:03 -20.745284 1.596941
BFGS: 13 15:27:03 -20.979955 1.530528
BFGS: 14 15:27:03 -21.203981 1.454873
BFGS: 15 15:27:03 -21.415914 1.369161
BFGS: 16 15:27:03 -21.614183 1.272515
BFGS: 17 15:27:03 -21.797075 1.163980
BFGS: 18 15:27:04 -21.962907 1.043883
BFGS: 19 15:27:04 -22.109514 0.908440
BFGS: 20 15:27:04 -22.234678 0.757758
BFGS: 21 15:27:04 -22.337763 0.607076
BFGS: 22 15:27:04 -22.415209 0.422419
BFGS: 23 15:27:04 -22.463515 0.218286
BFGS: 24 15:27:04 -22.479638 0.006985
BFGS: 25 15:27:04 -22.479653 0.000335
BFGS: 26 15:27:04 -22.479653 0.000000
BFGS: 27 15:27:04 -22.479653 0.000000
Minimization converged after 27 steps.
Maximum force component: 1.4839489229448084e-30 eV/Angstrom
Maximum stress component: 1.532089501473819e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Sn', 'Sn', 'Sn', 'Sn']
basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[4.93212441e-64 1.00000000e+00 1.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.00000000e+00]]
cellpar = Cell([[6.16079690631594, 2.3918620973723235e-32, -2.5496797914992842e-33], [3.647099283142101e-32, 6.16079690631594, -2.4480963900543113e-17], [1.6045378464124616e-33, -2.4480963900543064e-17, 6.16079690631594]])
forces = [[-5.06251232e-32 1.26562808e-31 1.48394892e-30]
[-2.00770142e-31 -2.10410668e-31 -4.69864424e-31]
[ 3.16407020e-33 1.89844212e-31 -4.93594951e-31]
[-2.02500493e-31 -1.32890948e-31 4.55626109e-31]
[ 4.55626109e-31 2.53125616e-31 2.40469335e-31]
[-1.83170001e-31 2.97422599e-31 -1.07578387e-30]
[-2.15156773e-31 2.51148072e-31 2.63408844e-31]
[ 4.08956073e-31 1.64531650e-31 -8.10792988e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-1.53208950e-12 -1.53208950e-12 -1.53208950e-12 -1.20261272e-29
7.57745665e-34 1.24005232e-51]
energy per atom = -1.8733044563346466
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0