element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_tI20_140_b_ah_c
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0809', '1.4329351', '0.77677747']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O', 'O', 'Si']
representative atom coordinates =  [[0.         0.5        0.25      ]
 [0.         0.         0.25      ]
 [0.77677747 0.27677747 0.        ]
 [0.         0.         0.        ]]
spacegroup =  140
cell =  [[5.0809, 0, 0], [0, 5.0809, 0], [0, 0, 7.2806]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 10:50:51     -179.002035        7.6593
BFGS:    1 10:50:52     -180.296360        7.5675
BFGS:    2 10:50:52     -181.499602        7.4498
BFGS:    3 10:50:52     -182.626783        7.3097
BFGS:    4 10:50:52     -183.687493        7.1490
BFGS:    5 10:50:52     -184.688155        6.9690
BFGS:    6 10:50:52     -185.633213        6.7703
BFGS:    7 10:50:52     -186.525938        6.5532
BFGS:    8 10:50:52     -187.371657        6.3202
BFGS:    9 10:50:52     -188.169440        6.0656
BFGS:   10 10:50:53     -188.919272        5.7921
BFGS:   11 10:50:53     -189.622110        5.5115
BFGS:   12 10:50:53     -190.277041        5.1987
BFGS:   13 10:50:53     -190.885144        4.8652
BFGS:   14 10:50:53     -191.446634        4.5225
BFGS:   15 10:50:53     -191.962044        4.1724
BFGS:   16 10:50:53     -192.428861        3.7718
BFGS:   17 10:50:53     -192.848246        3.3468
BFGS:   18 10:50:53     -193.216770        2.8961
BFGS:   19 10:50:53     -193.532612        2.4178
BFGS:   20 10:50:53     -193.794719        1.9222
BFGS:   21 10:50:53     -193.999497        1.3828
BFGS:   22 10:50:54     -194.143210        0.8097
BFGS:   23 10:50:54     -194.221188        0.2589
BFGS:   24 10:50:54     -194.234014        0.1460
BFGS:   25 10:50:54     -194.235003        0.1260
BFGS:   26 10:50:54     -194.237404        0.0011
BFGS:   27 10:50:54     -194.237404        0.0007
BFGS:   28 10:50:54     -194.237404        0.0007
BFGS:   29 10:50:54     -194.237404        0.0001
BFGS:   30 10:50:54     -194.237404        0.0000
BFGS:   31 10:50:54     -194.237404        0.0000
BFGS:   32 10:50:54     -194.237404        0.0000
BFGS:   33 10:50:54     -194.237404        0.0000
Minimization converged after 33 steps.
Maximum force component: 6.117564367525488e-11 eV/Angstrom
Maximum stress component: 4.559267616802766e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[4.56285645e-34 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 1.74789278e-33 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [4.26945306e-34 1.74789278e-33 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 3.25840530e-33]
 [2.50000000e-01 7.50000000e-01 0.00000000e+00]
 [7.50000000e-01 7.50000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 5.00000000e-01]
 [7.50000000e-01 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 7.50000000e-01 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 3.17798688e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.848175952740898, 2.5166166835723988e-36, 8.990829802601802e-33], [5.699612830982771e-37, 4.848175952740897, -1.5687649693232538e-17], [-2.167369265154173e-34, -2.2507149135706027e-17, 6.85635618511376]])
forces =  [[ 5.97583824e-32 -3.25970887e-48  9.93005599e-31]
 [ 2.98791912e-32  3.60648641e-48 -1.09864449e-30]
 [ 1.19516765e-31 -1.10968813e-48  3.38044459e-31]
 [ 2.98791912e-32  6.65812877e-48 -2.02826676e-30]
 [-1.49395956e-32  2.98791912e-32 -9.80328932e-30]
 [-1.49395956e-32  5.97583824e-32 -1.62261340e-29]
 [ 1.12046967e-32 -1.77550100e-47  5.40871135e-30]
 [ 7.46979779e-33  3.26317665e-47 -9.94061988e-30]
 [ 6.11756437e-11  6.11756437e-11 -1.97951163e-28]
 [-6.11756437e-11 -6.11756437e-11  1.97951163e-28]
 [-6.11756437e-11  6.11756437e-11 -1.97951163e-28]
 [ 6.11756437e-11 -6.11756437e-11  1.97951163e-28]
 [-6.11756437e-11  6.11756437e-11 -1.97951163e-28]
 [ 6.11756437e-11 -6.11756437e-11  1.97959086e-28]
 [ 6.11756437e-11  6.11756437e-11 -1.97951163e-28]
 [-6.11756437e-11 -6.11756437e-11  1.97961727e-28]
 [ 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 =  [ 4.39525232e-11  4.39525232e-11 -4.55926762e-11  1.85403838e-34
  3.70807676e-34 -1.75724382e-63]
energy per atom =  -9.711870223173948
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3C_tI20_140_b_ah_c, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.