element(s):
['Cu', 'Pd']
AFLOW prototype label:
A4B_tP20_84_afjk_j
Parameter names:
['a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8821', '1.2387753', '0.19168115', '0.60497871', '0.39735609', '0.20897351', '0.096119841', '0.29718957', '0.2495781']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Pd']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.5        0.5        0.25      ]
 [0.19168115 0.60497871 0.        ]
 [0.09611984 0.29718957 0.2495781 ]
 [0.39735609 0.20897351 0.        ]]
spacegroup =  84
cell =  [[5.8821, 0, 0], [0, 5.8821, 0], [0, 0, 7.2866]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:48:26     -312.519577         4.596250
BFGS:    1 15:48:26     -313.035781         3.725850
BFGS:    2 15:48:26     -313.563136         1.933296
BFGS:    3 15:48:27     -313.734930         1.449865
BFGS:    4 15:48:27     -313.847774         0.962759
BFGS:    5 15:48:27     -313.919736         0.791367
BFGS:    6 15:48:27     -313.934941         0.967549
BFGS:    7 15:48:27     -313.956863         0.989218
BFGS:    8 15:48:27     -313.993389         0.727611
BFGS:    9 15:48:27     -314.020864         0.448153
BFGS:   10 15:48:27     -314.036210         0.167366
BFGS:   11 15:48:27     -314.038400         0.012450
BFGS:   12 15:48:27     -314.038403         0.002446
BFGS:   13 15:48:27     -314.038403         0.000305
BFGS:   14 15:48:27     -314.038403         0.000061
BFGS:   15 15:48:27     -314.038403         0.000004
BFGS:   16 15:48:27     -314.038403         0.000000
BFGS:   17 15:48:27     -314.038403         0.000000
BFGS:   18 15:48:27     -314.038403         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.48726600794017e-09 eV/Angstrom
Maximum stress component: 7.741112394321108e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 3.98414092e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [1.96859601e-01 6.01877678e-01 0.00000000e+00]
 [8.03140399e-01 3.98122322e-01 0.00000000e+00]
 [3.98122322e-01 1.96859601e-01 5.00000000e-01]
 [6.01877678e-01 8.03140399e-01 5.00000000e-01]
 [9.93115038e-02 2.98890032e-01 2.49194993e-01]
 [9.00688496e-01 7.01109968e-01 2.49194993e-01]
 [7.01109968e-01 9.93115038e-02 7.49194993e-01]
 [2.98890032e-01 9.00688496e-01 7.49194993e-01]
 [9.00688496e-01 7.01109968e-01 7.50805007e-01]
 [9.93115038e-02 2.98890032e-01 7.50805007e-01]
 [2.98890032e-01 9.00688496e-01 2.50805007e-01]
 [7.01109968e-01 9.93115038e-02 2.50805007e-01]
 [4.00031689e-01 2.02069743e-01 0.00000000e+00]
 [5.99968311e-01 7.97930257e-01 0.00000000e+00]
 [7.97930257e-01 4.00031689e-01 5.00000000e-01]
 [2.02069743e-01 5.99968311e-01 5.00000000e-01]]
cellpar =  Cell([[5.800788626482752, -6.145421803826312e-20, -1.0623112970529007e-31], [6.145421803826312e-20, 5.800788626482751, -6.6911493848093006e-18], [7.660217357304564e-32, -8.360266058351646e-18, 7.342779427004624]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.86000960e-31  2.86000960e-31 -1.44810791e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.77353236e-10 -3.63297763e-10  4.19060193e-28]
 [-5.77353236e-10  3.63297763e-10 -4.19060193e-28]
 [ 3.63297763e-10  5.77353236e-10 -6.65970956e-28]
 [-3.63297763e-10 -5.77353236e-10  6.65970956e-28]
 [ 7.60793451e-11  6.84388650e-10  2.18623920e-10]
 [-7.60793451e-11 -6.84388650e-10  2.18623920e-10]
 [-6.84388650e-10  7.60793451e-11  2.18623920e-10]
 [ 6.84388650e-10 -7.60793451e-11  2.18623920e-10]
 [-7.60793451e-11 -6.84388650e-10 -2.18623920e-10]
 [ 7.60793451e-11  6.84388650e-10 -2.18623920e-10]
 [ 6.84388650e-10 -7.60793451e-11 -2.18623920e-10]
 [-6.84388650e-10  7.60793451e-11 -2.18623920e-10]
 [-5.10322768e-10  1.48726601e-09 -1.71699399e-27]
 [ 5.10322768e-10 -1.48726601e-09  1.71699399e-27]
 [-1.48726601e-09 -5.10322768e-10  5.91548224e-28]
 [ 1.48726601e-09  5.10322768e-10 -5.91548224e-28]]
stress =  [-7.74111239e-12 -7.74111239e-12 -3.65951779e-13  1.87316368e-27
 -3.47259538e-33 -8.21073319e-48]
energy per atom =  -15.70192016897387
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0