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 17:26:11      -21.408966        0.2326
BFGS:    1 17:26:11      -21.411391        0.2281
BFGS:    2 17:26:11      -21.437782        0.1579
BFGS:    3 17:26:11      -21.447173        0.1316
BFGS:    4 17:26:11      -21.448921        0.1275
BFGS:    5 17:26:11      -21.459706        0.0241
BFGS:    6 17:26:11      -21.459947        0.0184
BFGS:    7 17:26:11      -21.459977        0.0167
BFGS:    8 17:26:11      -21.460017        0.0150
BFGS:    9 17:26:11      -21.460095        0.0125
BFGS:   10 17:26:11      -21.460165        0.0111
BFGS:   11 17:26:11      -21.460201        0.0114
BFGS:   12 17:26:11      -21.460211        0.0121
BFGS:   13 17:26:11      -21.460219        0.0123
BFGS:   14 17:26:11      -21.460238        0.0121
BFGS:   15 17:26:11      -21.460271        0.0102
BFGS:   16 17:26:11      -21.460314        0.0060
BFGS:   17 17:26:11      -21.460341        0.0030
BFGS:   18 17:26:11      -21.460348        0.0006
BFGS:   19 17:26:11      -21.460348        0.0001
BFGS:   20 17:26:11      -21.460348        0.0000
BFGS:   21 17:26:11      -21.460348        0.0000
BFGS:   22 17:26:11      -21.460348        0.0000
Minimization converged after 22 steps.
Maximum force component: 6.3210151710834895e-09 eV/Angstrom
Maximum stress component: 1.7565035869806428e-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([[6.142361386422887, 1.7643126371698915e-17, -3.2464109660772014e-37], [-3.0711806932114434, 5.319440999866825, -8.423029835877999e-37], [-1.8420989855217693e-37, -6.006625579252496e-37, 9.991098787967237]])
forces =  [[-4.41644288e-32  3.27835863e-32  9.78811101e-10]
 [ 1.00947266e-31 -5.85559402e-47  9.78811101e-10]
 [-6.30920412e-33 -3.27835863e-32 -9.78811101e-10]
 [ 1.80467331e-47  5.88458980e-47 -9.78811101e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.82858987e-24  6.32101517e-09 -1.19377968e-45]
 [-5.47415972e-09 -3.16050759e-09  8.86214598e-46]
 [ 5.47415972e-09 -3.16050759e-09  3.07565084e-46]
 [-1.82858987e-24 -6.32101517e-09  1.19377968e-45]
 [ 5.47415972e-09  3.16050759e-09  1.92421563e-33]
 [-5.47415972e-09  3.16050759e-09 -3.07565084e-46]]
stress =  [ 1.75650359e-10  1.75650359e-10 -1.68107776e-11 -5.41150415e-34
  1.33900002e-34  9.59000684e-27]
energy per atom =  -1.788362354793641
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0