element(s):
['Ce', 'Si']
AFLOW prototype label:
A2B7_oC18_65_h_ajp
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'y3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.0574', '0.71697457', '0.4563406', '0.79240401', '0.32560394', '0.62887904', '0.80748962']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ce', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.79240401 0. 0.5 ]
[0. 0. 0. ]
[0. 0.32560394 0.5 ]
[0.62887904 0.80748962 0. ]]
spacegroup = 65
cell = [[10.0574, 0, 0], [0, 7.2109, 0], [0, 0, 4.5896]]
=========================================
Step Time Energy fmax
BFGS: 0 15:56:59 -323.531091 17.6224
BFGS: 1 15:56:59 -326.729273 17.7409
BFGS: 2 15:56:59 -329.754182 17.8190
BFGS: 3 15:56:59 -332.715991 17.8908
BFGS: 4 15:56:59 -335.598075 17.9504
BFGS: 5 15:56:59 -338.339044 17.9863
BFGS: 6 15:56:59 -340.860424 17.9931
BFGS: 7 15:56:59 -343.105508 17.9347
BFGS: 8 15:56:59 -345.077348 17.8201
BFGS: 9 15:56:59 -346.815479 17.6539
BFGS: 10 15:56:59 -348.370378 17.4447
BFGS: 11 15:56:59 -349.785099 17.2018
BFGS: 12 15:56:59 -351.091280 16.9363
BFGS: 13 15:56:59 -352.310612 16.6489
BFGS: 14 15:56:59 -353.458603 16.3550
BFGS: 15 15:56:59 -354.545352 16.0535
BFGS: 16 15:56:59 -355.579209 15.7614
BFGS: 17 15:56:59 -356.563815 15.4412
BFGS: 18 15:56:59 -357.505223 15.1044
BFGS: 19 15:56:59 -358.407125 14.7670
BFGS: 20 15:56:59 -359.272438 14.4181
BFGS: 21 15:57:00 -360.102271 14.0627
BFGS: 22 15:57:00 -360.898727 13.7070
BFGS: 23 15:57:00 -361.664091 13.3376
BFGS: 24 15:57:00 -362.399369 12.9625
BFGS: 25 15:57:00 -363.106351 12.5931
BFGS: 26 15:57:00 -363.784982 12.2046
BFGS: 27 15:57:00 -364.436707 11.8152
BFGS: 28 15:57:00 -365.062696 11.4194
BFGS: 29 15:57:00 -365.664084 11.0312
BFGS: 30 15:57:00 -366.240222 10.6153
BFGS: 31 15:57:00 -366.792482 10.1929
BFGS: 32 15:57:00 -367.321041 9.7631
BFGS: 33 15:57:00 -367.826210 9.3257
BFGS: 34 15:57:00 -368.308869 8.8942
BFGS: 35 15:57:01 -368.768664 8.4412
BFGS: 36 15:57:01 -369.205917 7.9798
BFGS: 37 15:57:01 -369.620672 7.5104
BFGS: 38 15:57:01 -370.013182 7.0316
BFGS: 39 15:57:01 -370.384213 6.5654
BFGS: 40 15:57:01 -370.732523 6.0677
BFGS: 41 15:57:01 -371.058684 5.5626
BFGS: 42 15:57:01 -371.361983 5.0467
BFGS: 43 15:57:01 -371.643092 4.5446
BFGS: 44 15:57:02 -371.901081 4.0072
BFGS: 45 15:57:02 -372.136549 3.4651
BFGS: 46 15:57:02 -372.348049 2.9082
BFGS: 47 15:57:02 -372.537144 2.3644
BFGS: 48 15:57:02 -372.702206 1.7935
BFGS: 49 15:57:02 -372.844730 1.8960
BFGS: 50 15:57:02 -372.962977 2.0077
BFGS: 51 15:57:02 -373.059831 2.1718
BFGS: 52 15:57:02 -373.133665 2.1807
BFGS: 53 15:57:02 -373.189112 2.2699
BFGS: 54 15:57:03 -373.230292 2.0673
BFGS: 55 15:57:03 -373.268055 1.8756
BFGS: 56 15:57:03 -373.316705 1.5963
BFGS: 57 15:57:03 -373.374151 1.2076
BFGS: 58 15:57:03 -373.428388 0.5478
BFGS: 59 15:57:03 -373.455558 0.5999
BFGS: 60 15:57:04 -373.464888 0.6778
BFGS: 61 15:57:04 -373.490842 0.7632
BFGS: 62 15:57:04 -373.516353 0.8181
BFGS: 63 15:57:04 -373.544147 0.9193
BFGS: 64 15:57:04 -373.580390 0.9430
BFGS: 65 15:57:04 -373.628914 0.8769
BFGS: 66 15:57:04 -373.689867 0.7734
BFGS: 67 15:57:04 -373.763789 0.6529
BFGS: 68 15:57:04 -373.849844 0.5610
BFGS: 69 15:57:04 -373.939085 0.4786
BFGS: 70 15:57:05 -374.017124 0.4493
BFGS: 71 15:57:05 -374.072978 0.4847
BFGS: 72 15:57:05 -374.105735 0.4382
BFGS: 73 15:57:05 -374.124483 0.2972
BFGS: 74 15:57:05 -374.132506 0.2469
BFGS: 75 15:57:05 -374.133751 0.1694
BFGS: 76 15:57:05 -374.134520 0.0556
BFGS: 77 15:57:05 -374.134591 0.0274
BFGS: 78 15:57:05 -374.134609 0.0154
BFGS: 79 15:57:05 -374.134613 0.0113
BFGS: 80 15:57:05 -374.134616 0.0033
BFGS: 81 15:57:06 -374.134616 0.0011
BFGS: 82 15:57:06 -374.134616 0.0001
BFGS: 83 15:57:06 -374.134616 0.0000
BFGS: 84 15:57:06 -374.134616 0.0000
BFGS: 85 15:57:06 -374.134616 0.0000
BFGS: 86 15:57:06 -374.134616 0.0000
Minimization converged after 86 steps.
Maximum force component: 3.0267527446794632e-09 eV/Angstrom
Maximum stress component: 1.5921852296251587e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[7.96286080e-01 0.00000000e+00 5.00000000e-01]
[2.03713920e-01 5.64119739e-35 5.00000000e-01]
[2.96286080e-01 5.00000000e-01 5.00000000e-01]
[7.03713920e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 3.40384009e-01 5.00000000e-01]
[0.00000000e+00 6.59615991e-01 5.00000000e-01]
[5.00000000e-01 8.40384009e-01 5.00000000e-01]
[5.00000000e-01 1.59615991e-01 5.00000000e-01]
[6.00689907e-01 8.28357501e-01 4.76691161e-38]
[3.99310093e-01 1.71642499e-01 6.01798006e-37]
[3.99310093e-01 8.28357501e-01 3.67410257e-36]
[6.00689907e-01 1.71642499e-01 0.00000000e+00]
[1.00689907e-01 3.28357501e-01 0.00000000e+00]
[8.99310093e-01 6.71642499e-01 1.18887793e-36]
[8.99310093e-01 3.28357501e-01 3.90805663e-36]
[1.00689907e-01 6.71642499e-01 0.00000000e+00]]
cellpar = Cell([[10.545239184721384, -2.8582242700678927e-37, 0.0], [-4.095593208574031e-36, 6.829869742582498, 0.0], [0.0, 0.0, 3.8822387839834294]])
forces = [[ 4.64329410e-10 -1.25853721e-47 0.00000000e+00]
[-4.64329410e-10 1.25853721e-47 0.00000000e+00]
[ 4.64329410e-10 -1.25853721e-47 0.00000000e+00]
[-4.64329410e-10 1.25853721e-47 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.07968173e-30 1.76292760e-09 0.00000000e+00]
[ 1.05715549e-45 -1.76292760e-09 0.00000000e+00]
[ 2.07968173e-30 1.76292760e-09 0.00000000e+00]
[ 1.05715549e-45 -1.76292760e-09 0.00000000e+00]
[-3.02675274e-09 5.05604546e-10 0.00000000e+00]
[ 3.02675274e-09 -5.05604546e-10 0.00000000e+00]
[ 3.02675274e-09 5.05604546e-10 0.00000000e+00]
[-3.02675274e-09 -5.05604546e-10 0.00000000e+00]
[-3.02675274e-09 5.05604546e-10 0.00000000e+00]
[ 3.02675274e-09 -5.05604546e-10 0.00000000e+00]
[ 3.02675274e-09 5.05604546e-10 0.00000000e+00]
[-3.02675274e-09 -5.05604546e-10 0.00000000e+00]]
stress = [1.59218523e-10 3.30860465e-11 6.28059431e-11 0.00000000e+00
0.00000000e+00 1.09529619e-32]
energy per atom = -20.78525645332077
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0