element(s):
['Ca', 'Mg']
AFLOW prototype label:
AB2_hP12_194_f_ah
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2298', '1.6166169', '0.061878855', '0.83144812']
model name:
MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Mg', 'Mg']
representative atom coordinates =  [[0.33333333 0.66666667 0.56187886]
 [0.         0.         0.        ]
 [0.16855188 0.33710376 0.25      ]]
spacegroup =  194
cell =  [[6.2298, 0, 0], [-3.1149, 5.3951650604963, 0], [0, 0, 10.0712]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:12:59      -21.408966         0.232577
BFGS:    1 14:12:59      -21.411391         0.228113
BFGS:    2 14:12:59      -21.437782         0.157861
BFGS:    3 14:12:59      -21.447173         0.131623
BFGS:    4 14:12:59      -21.448921         0.127542
BFGS:    5 14:13:00      -21.459706         0.024099
BFGS:    6 14:13:00      -21.459947         0.018414
BFGS:    7 14:13:00      -21.459977         0.016746
BFGS:    8 14:13:00      -21.460017         0.015025
BFGS:    9 14:13:00      -21.460095         0.012470
BFGS:   10 14:13:00      -21.460165         0.011099
BFGS:   11 14:13:00      -21.460201         0.011440
BFGS:   12 14:13:00      -21.460211         0.012074
BFGS:   13 14:13:00      -21.460219         0.012346
BFGS:   14 14:13:00      -21.460238         0.012087
BFGS:   15 14:13:01      -21.460271         0.010245
BFGS:   16 14:13:01      -21.460314         0.005963
BFGS:   17 14:13:01      -21.460341         0.003040
BFGS:   18 14:13:01      -21.460348         0.000630
BFGS:   19 14:13:01      -21.460348         0.000088
BFGS:   20 14:13:01      -21.460348         0.000009
BFGS:   21 14:13:01      -21.460348         0.000000
BFGS:   22 14:13:01      -21.460348         0.000000
Minimization converged after 22 steps.
Maximum force component: 6.321017602455454e-09 eV/Angstrom
Maximum stress component: 1.7565045060775772e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg']
basis =  [[3.33333330e-01 6.66666670e-01 5.62656581e-01]
 [6.66666663e-01 3.33333337e-01 6.26565810e-02]
 [6.66666663e-01 3.33333337e-01 4.37343419e-01]
 [3.33333330e-01 6.66666670e-01 9.37343419e-01]
 [9.99999997e-01 3.33333337e-09 0.00000000e+00]
 [9.99999997e-01 3.33333337e-09 5.00000000e-01]
 [1.69558786e-01 3.39117582e-01 2.50000000e-01]
 [6.60882418e-01 8.30441214e-01 2.50000000e-01]
 [1.69558786e-01 8.30441214e-01 2.50000000e-01]
 [8.30441207e-01 6.60882424e-01 7.50000000e-01]
 [3.39117576e-01 1.69558793e-01 7.50000000e-01]
 [8.30441207e-01 1.69558793e-01 7.50000000e-01]]
cellpar =  Cell([[6.1423613864228885, 1.8062511168254488e-17, 9.766217717811653e-39], [-3.0711806932114443, 5.319440999866825, -2.2780661922905576e-38], [-7.3608613838149405e-37, -2.0241408362118792e-36, 9.99109878796724]])
forces =  [[ 6.30920412e-32 -2.18557242e-32  9.78810370e-10]
 [-1.26184082e-32  2.18557242e-32  9.78810370e-10]
 [-6.30920412e-32  2.18557242e-32 -9.78810370e-10]
 [ 7.57104494e-32 -1.31134345e-31 -9.78810370e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.27512853e-25  6.32101760e-09 -2.12674129e-47]
 [-5.47416182e-09 -3.16050880e-09 -5.13124169e-33]
 [ 5.47416182e-09 -3.16050880e-09  1.93375017e-47]
 [-6.27512853e-25 -6.32101760e-09  2.12674129e-47]
 [ 5.47416182e-09  3.16050880e-09 -1.92991113e-48]
 [-5.47416182e-09  3.16050880e-09 -1.93375017e-47]]
stress =  [ 1.75650451e-10  1.75650451e-10 -1.68106305e-11  1.35287604e-34
  6.69500009e-35 -1.92584036e-27]
energy per atom =  -1.7883623547936407
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0