element(s):
['Cl', 'Cs', 'Li']
AFLOW prototype label:
A3B2C_oC24_63_cf_2c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2847', '5.4777931', '1.8400121', '0.20219516', '0.0045327253', '0.82191547', '0.64830678', '0.41108984', '0.99884471']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Cl', 'Cl', 'Cs', 'Cs', 'Li']
representative atom coordinates = [[0. 0.20219516 0.25 ]
[0. 0.41108984 0.99884471]
[0. 0.00453273 0.25 ]
[0. 0.82191547 0.25 ]
[0. 0.64830678 0.25 ]]
spacegroup = 63
cell = [[4.2847, 0, 0], [0, 23.4707, 0], [0, 0, 7.8839]]
=========================================
Step Time Energy fmax
BFGS: 0 16:32:26 -73.765659 1.862149
BFGS: 1 16:32:27 -74.307115 1.851353
BFGS: 2 16:32:27 -74.926098 1.842459
BFGS: 3 16:32:27 -75.324042 1.833825
BFGS: 4 16:32:28 -75.611351 1.778954
BFGS: 5 16:32:28 -75.837000 1.699160
BFGS: 6 16:32:28 -76.029802 1.605301
BFGS: 7 16:32:29 -76.203723 1.501163
BFGS: 8 16:32:29 -76.365386 1.391724
BFGS: 9 16:32:30 -76.516983 1.275128
BFGS: 10 16:32:30 -76.658617 1.153674
BFGS: 11 16:32:30 -76.789440 1.027737
BFGS: 12 16:32:31 -76.908012 0.897792
BFGS: 13 16:32:31 -77.013044 0.764627
BFGS: 14 16:32:32 -77.103789 0.630848
BFGS: 15 16:32:32 -77.177006 0.492990
BFGS: 16 16:32:32 -77.233891 0.355976
BFGS: 17 16:32:32 -77.274866 0.349506
BFGS: 18 16:32:32 -77.300996 0.299459
BFGS: 19 16:32:32 -77.319346 0.255546
BFGS: 20 16:32:33 -77.335041 0.206383
BFGS: 21 16:32:33 -77.339822 0.234315
BFGS: 22 16:32:33 -77.344295 0.245685
BFGS: 23 16:32:33 -77.351017 0.226943
BFGS: 24 16:32:33 -77.359580 0.161910
BFGS: 25 16:32:34 -77.366629 0.126666
BFGS: 26 16:32:34 -77.370228 0.114172
BFGS: 27 16:32:34 -77.371852 0.097384
BFGS: 28 16:32:34 -77.373246 0.073304
BFGS: 29 16:32:34 -77.375178 0.085478
BFGS: 30 16:32:35 -77.377814 0.082859
BFGS: 31 16:32:35 -77.380493 0.078978
BFGS: 32 16:32:35 -77.382016 0.066571
BFGS: 33 16:32:35 -77.382409 0.046549
BFGS: 34 16:32:35 -77.382501 0.037118
BFGS: 35 16:32:35 -77.382588 0.032314
BFGS: 36 16:32:35 -77.382779 0.039284
BFGS: 37 16:32:35 -77.383098 0.041846
BFGS: 38 16:32:35 -77.383514 0.034315
BFGS: 39 16:32:35 -77.383857 0.023430
BFGS: 40 16:32:36 -77.384083 0.025339
BFGS: 41 16:32:36 -77.384266 0.023550
BFGS: 42 16:32:36 -77.384432 0.016945
BFGS: 43 16:32:36 -77.384524 0.007081
BFGS: 44 16:32:36 -77.384545 0.002752
BFGS: 45 16:32:36 -77.384547 0.001091
BFGS: 46 16:32:36 -77.384547 0.000651
BFGS: 47 16:32:36 -77.384547 0.000297
BFGS: 48 16:32:36 -77.384547 0.000064
BFGS: 49 16:32:37 -77.384547 0.000017
BFGS: 50 16:32:37 -77.384547 0.000007
BFGS: 51 16:32:37 -77.384547 0.000002
BFGS: 52 16:32:37 -77.384547 0.000000
BFGS: 53 16:32:37 -77.384547 0.000000
BFGS: 54 16:32:37 -77.384547 0.000000
Minimization converged after 54 steps.
Maximum force component: 8.063159681603873e-09 eV/Angstrom
Maximum stress component: 2.680471711746209e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li']
basis = [[0.00000000e+00 2.08159259e-01 2.50000000e-01]
[7.86313793e-36 7.91840741e-01 7.50000000e-01]
[5.00000000e-01 7.08159259e-01 2.50000000e-01]
[5.00000000e-01 2.91840741e-01 7.50000000e-01]
[5.71104530e-36 4.13937695e-01 5.51988891e-03]
[1.82057055e-36 5.86062305e-01 5.05519889e-01]
[0.00000000e+00 4.13937695e-01 4.94480111e-01]
[0.00000000e+00 5.86062305e-01 9.94480111e-01]
[5.00000000e-01 9.13937695e-01 5.51988891e-03]
[5.00000000e-01 8.60623054e-02 5.05519889e-01]
[5.00000000e-01 9.13937695e-01 4.94480111e-01]
[5.00000000e-01 8.60623054e-02 9.94480111e-01]
[2.82699611e-36 3.59612320e-03 2.50000000e-01]
[0.00000000e+00 9.96403877e-01 7.50000000e-01]
[5.00000000e-01 5.03596123e-01 2.50000000e-01]
[5.00000000e-01 4.96403877e-01 7.50000000e-01]
[3.65252906e-36 8.24767032e-01 2.50000000e-01]
[2.04458244e-36 1.75232968e-01 7.50000000e-01]
[5.00000000e-01 3.24767032e-01 2.50000000e-01]
[5.00000000e-01 6.75232968e-01 7.50000000e-01]
[0.00000000e+00 6.51232231e-01 2.50000000e-01]
[4.08480771e-36 3.48767769e-01 7.50000000e-01]
[5.00000000e-01 1.51232231e-01 2.50000000e-01]
[5.00000000e-01 8.48767769e-01 7.50000000e-01]]
cellpar = Cell([[4.138335413835765, 8.577833104296993e-38, 0.0], [-1.683721015702973e-35, 23.01470374359783, 0.0], [0.0, 0.0, 7.525383871308312]])
forces = [[-1.02017844e-31 -6.94704083e-09 -4.63787589e-32]
[ 1.02017844e-31 6.94704083e-09 4.63787589e-32]
[-1.02017844e-31 -6.94704083e-09 -4.63787589e-32]
[ 1.02017844e-31 6.94704083e-09 4.63787589e-32]
[ 4.66429348e-45 -6.37560092e-09 -8.06315968e-09]
[-4.66429348e-45 6.37560092e-09 -8.06315968e-09]
[ 4.66429348e-45 -6.37560092e-09 8.06315968e-09]
[-4.66429348e-45 6.37560092e-09 8.06315968e-09]
[ 4.66429348e-45 -6.37560092e-09 -8.06315968e-09]
[-4.66429348e-45 6.37560092e-09 -8.06315968e-09]
[ 4.66429348e-45 -6.37560092e-09 8.06315968e-09]
[-4.66429348e-45 6.37560092e-09 8.06315968e-09]
[-1.18445625e-45 1.61902771e-09 7.42060142e-31]
[-1.02017844e-31 -1.61902771e-09 -7.42060142e-31]
[ 5.10089222e-32 1.61902771e-09 0.00000000e+00]
[-1.02017844e-31 -1.61902771e-09 0.00000000e+00]
[-3.14280528e-45 4.29588583e-09 3.71030071e-31]
[ 3.14280528e-45 -4.29588583e-09 3.71030071e-31]
[-3.14280528e-45 4.29588583e-09 5.56545106e-31]
[ 3.14280528e-45 -4.29588583e-09 -3.71030071e-31]
[-5.10089222e-32 1.66555860e-09 0.00000000e+00]
[ 1.02017844e-31 -1.66555860e-09 0.00000000e+00]
[-5.10089222e-32 1.66555860e-09 0.00000000e+00]
[ 1.02017844e-31 -1.66555860e-09 -4.63787589e-32]]
stress = [-1.64078817e-10 -2.68047171e-10 -9.48054623e-11 0.00000000e+00
0.00000000e+00 5.94502623e-45]
energy per atom = -3.224356137277347
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0