English
资源说明：python wrappers for generating training files for the ReaxFF code
* Introduction
this is a module to facilitate preparation of reaxx input files, especially the geometry file and trainset.in file.
See this file for some documentation of the formats.
http://www.wag.caltech.edu/home/duin/reax_um.pdf
* COMMENT Generating geo files
The principle function used to create geo files is reax.geo.write_bgf. This function takes an atoms object, and writes an entry to a geofile. It will raise an exception if you have written that atoms to the file before.
As an example, we will create a geo file from some directories from an ATAT calculation. We need to have entries for every geometry we are going to train against, which includes the equation of state calculations. These calculations are stored in a directory called eos-exp inside each ATAT directory.
#+BEGIN_SRC python
import os
from geo import *
from jasp import *
os.chdir('/home-research/jkitchin/research/fe-ni-al/AlNi_fcc')
os.unlink('geo')
for i in [0, 1, 2, 3]:
wd = '{}'.format(i)
with jasp(wd) as calc:
atoms = calc.get_atoms()
write_bgf(atoms, 'geo')
# Now, we add the eos calculations
for d in os.listdir(os.path.join(wd,'eos-exp')):
nwd = os.path.join(wd, 'eos-exp', d)
if (os.path.isdir(nwd)
and os.path.exists(os.path.join(nwd, 'OUTCAR'))):
with jasp(nwd) as calc:
atoms = calc.get_atoms()
write_bgf(atoms, 'geo')
#+END_SRC
#+RESULTS:
Now, let us see the results.
#+BEGIN_SRC sh
cat '/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/geo'
#+END_SRC
#+RESULTS:
#+begin_example
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0
XTLGRF 200
DESCRP b92e4a4aaa2b15b
REMARK created by reax.geo
CRYSTX 2.85573 2.85573 2.85573 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -86.29910481
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+0
XTLGRF 200
DESCRP 96d77167125bccf
REMARK created by reax.geo
CRYSTX 2.85574 2.85574 2.85574 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -86.29910481
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+10
XTLGRF 200
DESCRP f9acb4130a63a51
REMARK created by reax.geo
CRYSTX 2.94791 2.94791 2.94791 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -85.54616316
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+12
XTLGRF 200
DESCRP 72ada980e18d7f7
REMARK created by reax.geo
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FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -85.245563025
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+15
XTLGRF 200
DESCRP 719cb1f2e6d122d
REMARK created by reax.geo
CRYSTX 2.99192 2.99192 2.99192 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -84.725745024
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+2
XTLGRF 200
DESCRP 10976c1b680050a
REMARK created by reax.geo
CRYSTX 2.87464 2.87464 2.87464 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -86.267695728
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+4
XTLGRF 200
DESCRP 769ce5515f17062
REMARK created by reax.geo
CRYSTX 2.89331 2.89331 2.89331 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -86.170263003
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+6
XTLGRF 200
DESCRP d19b3bb9977fb49
REMARK created by reax.geo
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FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -86.013448203
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+8
XTLGRF 200
DESCRP 438895f7a40ac58
REMARK created by reax.geo
CRYSTX 2.92994 2.92994 2.92994 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -85.803316371
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-10
XTLGRF 200
DESCRP 2fb84769bac2306
REMARK created by reax.geo
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FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -85.145916444
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-12
XTLGRF 200
DESCRP 228a8dd90a2c50b
REMARK created by reax.geo
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FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -84.577624221
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-15
XTLGRF 200
DESCRP b34659113c78767
REMARK created by reax.geo
CRYSTX 2.70515 2.70515 2.70515 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -83.446805025
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-2
XTLGRF 200
DESCRP 08a1895c184876d
REMARK created by reax.geo
CRYSTX 2.83657 2.83657 2.83657 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -86.256072984
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-4
XTLGRF 200
DESCRP ad475a5750e8ec9
REMARK created by reax.geo
CRYSTX 2.81714 2.81714 2.81714 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -86.131151547
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-6
XTLGRF 200
DESCRP bb006cbdda12651
REMARK created by reax.geo
CRYSTX 2.79744 2.79744 2.79744 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -85.912095108
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-8
XTLGRF 200
DESCRP a285da536866087
REMARK created by reax.geo
CRYSTX 2.77746 2.77746 2.77746 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -85.587280923
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1
XTLGRF 200
DESCRP ae62c3e3e5941fd
REMARK created by reax.geo
CRYSTX 2.48978 2.48978 2.48978 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -127.227882915
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+0
XTLGRF 200
DESCRP 017d4d131e74676
REMARK created by reax.geo
CRYSTX 2.48978 2.48978 2.48978 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -127.227721488
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+10
XTLGRF 200
DESCRP 8bfca6e2cb5a6c4
REMARK created by reax.geo
CRYSTX 2.57015 2.57015 2.57015 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -125.836405236
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+12
XTLGRF 200
DESCRP 807a2ecf09447fd
REMARK created by reax.geo
CRYSTX 2.58563 2.58563 2.58563 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -125.317901712
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+15
XTLGRF 200
DESCRP 219ae9ef5ca014c
REMARK created by reax.geo
CRYSTX 2.60852 2.60852 2.60852 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -124.431044835
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+2
XTLGRF 200
DESCRP 89b755c7fcb20e8
REMARK created by reax.geo
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FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -127.14359496
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+4
XTLGRF 200
DESCRP ce31aa627931319
REMARK created by reax.geo
CRYSTX 2.52255 2.52255 2.52255 60.00000 60.00000 60.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -126.950874183
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+6
XTLGRF 200
DESCRP a7d17f7e79d04ff
REMARK created by reax.geo
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HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -126.663303513
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+8
XTLGRF 200
DESCRP bd2a33549ac94f9
REMARK created by reax.geo
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HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -126.288470019
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-10
XTLGRF 200
DESCRP bd178676bc49638
REMARK created by reax.geo
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HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -125.46475416
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-12
XTLGRF 200
DESCRP d6bdf9d1fd6fdd4
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HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -124.539500718
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-15
XTLGRF 200
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HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -122.666809152
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-2
XTLGRF 200
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HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -127.188402483
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-4
XTLGRF 200
DESCRP a1a3da4ee5c0ee1
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HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -127.010486868
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-6
XTLGRF 200
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HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -126.677647455
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-8
XTLGRF 200
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FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -126.169613625
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2
XTLGRF 200
DESCRP 8e13ad05577dbab
REMARK created by reax.geo
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FORMAT CONECT (a6,12i6)
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ENERGY -234.409046079
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+0
XTLGRF 200
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# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+10
XTLGRF 200
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HETATM 0 Al 1.17715 1.89112 5.52796 Al 1 1 0.00000
HETATM 1 Ni 2.37235 3.81123 11.14068 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -232.359661131
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+12
XTLGRF 200
DESCRP f0398833d40d7ed
REMARK created by reax.geo
CRYSTX 4.37719 4.37719 4.37719 37.77167 37.77167 37.77167
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.18119 1.89761 5.54693 Al 1 1 0.00000
HETATM 1 Ni 2.38272 3.82789 11.18938 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -231.519110742
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+15
XTLGRF 200
DESCRP 18fb2774ddf2bff
REMARK created by reax.geo
CRYSTX 4.41592 4.41592 4.41592 37.77169 37.77169 37.77169
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.18559 1.90467 5.56758 Al 1 1 0.00000
HETATM 1 Ni 2.39961 3.85502 11.26868 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -230.062162884
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+2
XTLGRF 200
DESCRP b5c9f43c1739fa2
REMARK created by reax.geo
CRYSTX 4.24283 4.24283 4.24283 37.77173 37.77173 37.77173
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.16226 1.86719 5.45801 Al 1 1 0.00000
HETATM 1 Ni 2.32781 3.73968 10.93153 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -234.340370421
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+4
XTLGRF 200
DESCRP d6547fc4a9cbbba
REMARK created by reax.geo
CRYSTX 4.27038 4.27038 4.27038 37.77170 37.77170 37.77170
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.16587 1.87300 5.47499 Al 1 1 0.00000
HETATM 1 Ni 2.33934 3.75820 10.98565 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -234.084047406
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+6
XTLGRF 200
DESCRP 58d8a528e7e3451
REMARK created by reax.geo
CRYSTX 4.29758 4.29758 4.29758 37.77190 37.77190 37.77190
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.16955 1.87891 5.49225 Al 1 1 0.00000
HETATM 1 Ni 2.35062 3.77632 11.03857 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -233.6563581
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+8
XTLGRF 200
DESCRP e66ae6536dfbc48
REMARK created by reax.geo
CRYSTX 4.32444 4.32444 4.32444 37.77176 37.77176 37.77176
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.17304 1.88451 5.50863 Al 1 1 0.00000
HETATM 1 Ni 2.36189 3.79443 11.09154 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -233.075428449
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-10
XTLGRF 200
DESCRP d7898533abefd14
REMARK created by reax.geo
CRYSTX 4.06946 4.06946 4.06946 37.77179 37.77179 37.77179
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.13831 1.82872 5.34555 Al 1 1 0.00000
HETATM 1 Ni 0.01993 0.03202 0.09360 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -231.066999837
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-12
XTLGRF 200
DESCRP 151d265e24aaca2
REMARK created by reax.geo
CRYSTX 4.03908 4.03908 4.03908 37.77170 37.77170 37.77170
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.13421 1.82214 5.32632 Al 1 1 0.00000
HETATM 1 Ni 0.02403 0.03860 0.11283 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -229.44957048
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-15
XTLGRF 200
DESCRP ddb94050bd6b70e
REMARK created by reax.geo
CRYSTX 3.99265 3.99265 3.99265 37.77177 37.77177 37.77177
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.12799 1.81214 5.29707 Al 1 1 0.00000
HETATM 1 Ni 0.03026 0.04861 0.14208 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -226.252416501
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-2
XTLGRF 200
DESCRP b77f88ee348db54
REMARK created by reax.geo
CRYSTX 4.18663 4.18663 4.18663 37.77167 37.77167 37.77167
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.15423 1.85430 5.42035 Al 1 1 0.00000
HETATM 1 Ni 0.00400 0.00643 0.01880 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -234.266506038
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-4
XTLGRF 200
DESCRP d1e06d9e0bef0b7
REMARK created by reax.geo
CRYSTX 4.15795 4.15795 4.15795 37.77162 37.77162 37.77162
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.15039 1.84814 5.40233 Al 1 1 0.00000
HETATM 1 Ni 0.00784 0.01260 0.03683 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -233.889942969
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-6
XTLGRF 200
DESCRP d54ff840ea97b4f
REMARK created by reax.geo
CRYSTX 4.12887 4.12887 4.12887 37.77184 37.77184 37.77184
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.14642 1.84175 5.38364 Al 1 1 0.00000
HETATM 1 Ni 0.01182 0.01899 0.05551 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -233.250438378
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-8
XTLGRF 200
DESCRP faf3d71f227e71e
REMARK created by reax.geo
CRYSTX 4.09937 4.09937 4.09937 37.77167 37.77167 37.77167
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 1.14238 1.83525 5.36466 Al 1 1 0.00000
HETATM 1 Ni 0.01586 0.02548 0.07449 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -232.319996211
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3
XTLGRF 200
DESCRP 9f23a5d523ba81e
REMARK created by reax.geo
CRYSTX 2.81673 2.81673 3.00437 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al -0.00000 0.00000 0.00000 Al 1 1 0.00000
HETATM 1 Ni 1.40837 1.40837 1.50219 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -245.307997533
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+0
XTLGRF 200
DESCRP e46d258c64ef4da
REMARK created by reax.geo
CRYSTX 2.81673 2.81673 3.00437 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al -0.00000 0.00000 0.00000 Al 1 1 0.00000
HETATM 1 Ni 1.40837 1.40837 1.50219 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -245.356402572
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+10
XTLGRF 200
DESCRP b7dc2afb79a7a53
REMARK created by reax.geo
CRYSTX 2.90765 2.90765 3.10135 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 2.88416 2.88416 3.07558 Al 1 1 0.00000
HETATM 1 Ni 1.43186 1.43186 1.52796 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -243.953302149
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+12
XTLGRF 200
DESCRP aa34a7c4db162a1
REMARK created by reax.geo
CRYSTX 2.92517 2.92517 3.12003 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 2.89722 2.89722 3.08956 Al 1 1 0.00000
HETATM 1 Ni 1.43632 1.43632 1.53266 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -243.186616143
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+15
XTLGRF 200
DESCRP 39f1866b9e106f4
REMARK created by reax.geo
CRYSTX 2.95105 2.95105 3.14765 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 2.91884 2.91884 3.11290 Al 1 1 0.00000
HETATM 1 Ni 1.44058 1.44058 1.53694 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -241.809182613
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+2
XTLGRF 200
DESCRP b244fc3921440c6
REMARK created by reax.geo
CRYSTX 2.83539 2.83539 3.02427 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 2.83050 2.83050 3.01881 Al 1 1 0.00000
HETATM 1 Ni 1.41325 1.41325 1.50765 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -245.459485242
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+4
XTLGRF 200
DESCRP 55c2636aa4e0823
REMARK created by reax.geo
CRYSTX 2.85380 2.85380 3.04391 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 2.84445 2.84445 3.03351 Al 1 1 0.00000
HETATM 1 Ni 1.41771 1.41771 1.51259 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -245.353104849
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+6
XTLGRF 200
DESCRP d712472047345e7
REMARK created by reax.geo
CRYSTX 2.87197 2.87197 3.06329 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 2.85750 2.85750 3.04722 Al 1 1 0.00000
HETATM 1 Ni 1.42284 1.42284 1.51826 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -245.053680825
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+8
XTLGRF 200
DESCRP ec9d7ced33e60b9
REMARK created by reax.geo
CRYSTX 2.88993 2.88993 3.08244 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 2.87072 2.87072 3.06122 Al 1 1 0.00000
HETATM 1 Ni 1.42758 1.42758 1.52341 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -244.580768898
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-10
XTLGRF 200
DESCRP d388c64cd56ab2c
REMARK created by reax.geo
CRYSTX 2.71952 2.71952 2.90069 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.02354 0.02354 0.02711 Al 1 1 0.00000
HETATM 1 Ni 1.38482 1.38482 1.47508 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -240.729950874
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-12
XTLGRF 200
DESCRP 510d3c9c74cf7e5
REMARK created by reax.geo
CRYSTX 2.69922 2.69922 2.87904 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.02852 0.02852 0.03294 Al 1 1 0.00000
HETATM 1 Ni 1.37984 1.37984 1.46925 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -238.751340135
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-15
XTLGRF 200
DESCRP 684dd3f52bd791a
REMARK created by reax.geo
CRYSTX 2.66820 2.66820 2.84594 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.03584 0.03584 0.04165 Al 1 1 0.00000
HETATM 1 Ni 1.37253 1.37253 1.46054 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -234.927964701
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-2
XTLGRF 200
DESCRP 8dae7f355878af1
REMARK created by reax.geo
CRYSTX 2.79782 2.79782 2.98421 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00491 0.00491 0.00557 Al 1 1 0.00000
HETATM 1 Ni 1.40346 1.40346 1.49662 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -245.016368127
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-4
XTLGRF 200
DESCRP a0aaf9afea39e45
REMARK created by reax.geo
CRYSTX 2.77866 2.77866 2.96377 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.00956 0.00956 0.01091 Al 1 1 0.00000
HETATM 1 Ni 1.39881 1.39881 1.49128 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -244.416989676
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-6
XTLGRF 200
DESCRP 245bf84490158b1
REMARK created by reax.geo
CRYSTX 2.75923 2.75923 2.94304 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.01414 0.01414 0.01619 Al 1 1 0.00000
HETATM 1 Ni 1.39423 1.39423 1.48600 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -243.524367549
END
# file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-8
XTLGRF 200
DESCRP c7e897607f1973f
REMARK created by reax.geo
CRYSTX 2.73952 2.73952 2.92202 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 0 Al 0.01871 0.01871 0.02148 Al 1 1 0.00000
HETATM 1 Ni 1.38966 1.38966 1.48071 Ni 1 1 0.00000
FORMAT CONECT (a6,12i6)
UNIT ENERGY kcal
ENERGY -242.306723688
END
#+end_example
* Generating trainset.in.
The trainsets are more complicated to make. The trainset.in file has several different sections. We need to create a dictionary that has the contents of these sections in it, and then a convenient function will write out the file for us. This file has heats of formation, and equation of state data.
#+BEGIN_SRC python
import glob, os
from trainset import *
from jasp import *
os.chdir('/home-research/jkitchin/research/fe-ni-al/AlNi_fcc')
if os.path.exists('trainset.in'): os.unlink('trainset.in')
# reference endpoints
with jasp('0') as c0:
atoms0 = c0.get_atoms()
e0 = atoms0.get_potential_energy()/len(atoms0)
d0 = reax_hash(atoms0)
with jasp('1') as c1:
atoms1 = c1.get_atoms()
e1 = atoms1.get_potential_energy()/len(atoms1)
d1 = reax_hash(atoms1)
#reference energies in eV/atom
reference_energies = {}
reference_energies[atoms0[0].symbol] = (d0, e0) # (description, energy)
reference_energies[atoms1[0].symbol] = (d1, e1)
cells = parse_trainset()
dirs = [0, 1, 2, 3]
# First we do the equations of state
for wd in dirs:
d = str(wd) # directory name as string
if (os.path.exists(os.path.join(d,'OUTCAR'))
and not os.path.exists(os.path.join(d,'error'))):
# geometry of cell
with jasp(d) as calc:
atoms = calc.get_atoms()
cells = cell_parameters(atoms, weight=1.0, cells=cells)
# equation of state Adri suggested we put a higher weight on
# points close to the minimum
eosdir = os.path.join(d,'eos-exp')
if os.path.isdir(eosdir):
edirs = glob.glob('%s/*' % eosdir)
cells['ENERGY'].append('# Volume %s' % reax_hash(atoms))
for ed in edirs:
if (os.path.exists(os.path.join(ed,'energy'))
and not os.path.exists(os.path.join(ed,'error'))):
with jasp(ed) as calc2:
atoms2 = calc2.get_atoms()
e1 = atoms.get_potential_energy()
e2 = atoms2.get_potential_energy()
weight = 0.1 + 0.25*np.abs((e2 - e1))*23.061 #kcal
cells = eos(atoms,
atoms2,
weight=weight,
cells=cells)
# comment line for readability
cells['ENERGY'].append('# Heats_of_formation')
for i in [0, 1, 2]:
with jasp('{}'.format(i)) as calc:
atoms = calc.get_atoms()
# This is a heat of formation
cells = energy(atoms,
reference_energies,
weight=1.0,
cells=cells)
write_trainset('trainset.in', cells=cells)
#+END_SRC
#+RESULTS:
Now the results.
#+BEGIN_SRC sh
cat /home-research/jkitchin/research/fe-ni-al/AlNi_fcc/trainset.in
#+END_SRC
#+RESULTS:
#+begin_example
ENERGY
# Volume b92e4a4aaa2b15b
0.10 + b92e4a4aaa2b15b /1 - 96d77167125bccf /1 0.000000
0.29 + b92e4a4aaa2b15b /1 - f9acb4130a63a51 /1 -0.752942
0.36 + b92e4a4aaa2b15b /1 - 72ada980e18d7f7 /1 -1.053542
0.49 + b92e4a4aaa2b15b /1 - 719cb1f2e6d122d /1 -1.573360
0.11 + b92e4a4aaa2b15b /1 - 10976c1b680050a /1 -0.031409
0.13 + b92e4a4aaa2b15b /1 - 769ce5515f17062 /1 -0.128842
0.17 + b92e4a4aaa2b15b /1 - d19b3bb9977fb49 /1 -0.285657
0.22 + b92e4a4aaa2b15b /1 - 438895f7a40ac58 /1 -0.495788
0.39 + b92e4a4aaa2b15b /1 - 2fb84769bac2306 /1 -1.153188
0.53 + b92e4a4aaa2b15b /1 - 228a8dd90a2c50b /1 -1.721481
0.81 + b92e4a4aaa2b15b /1 - b34659113c78767 /1 -2.852300
0.11 + b92e4a4aaa2b15b /1 - 08a1895c184876d /1 -0.043032
0.14 + b92e4a4aaa2b15b /1 - ad475a5750e8ec9 /1 -0.167953
0.20 + b92e4a4aaa2b15b /1 - bb006cbdda12651 /1 -0.387010
0.28 + b92e4a4aaa2b15b /1 - a285da536866087 /1 -0.711824
# Volume ae62c3e3e5941fd
0.10 + ae62c3e3e5941fd /1 - 017d4d131e74676 /1 -0.000161
0.45 + ae62c3e3e5941fd /1 - 8bfca6e2cb5a6c4 /1 -1.391478
0.58 + ae62c3e3e5941fd /1 - 807a2ecf09447fd /1 -1.909981
0.80 + ae62c3e3e5941fd /1 - 219ae9ef5ca014c /1 -2.796838
0.12 + ae62c3e3e5941fd /1 - 89b755c7fcb20e8 /1 -0.084288
0.17 + ae62c3e3e5941fd /1 - ce31aa627931319 /1 -0.277009
0.24 + ae62c3e3e5941fd /1 - a7d17f7e79d04ff /1 -0.564579
0.33 + ae62c3e3e5941fd /1 - bd2a33549ac94f9 /1 -0.939413
0.54 + ae62c3e3e5941fd /1 - bd178676bc49638 /1 -1.763129
0.77 + ae62c3e3e5941fd /1 - d6bdf9d1fd6fdd4 /1 -2.688382
1.24 + ae62c3e3e5941fd /1 - 9ff7c76a4ae2d8d /1 -4.561074
0.11 + ae62c3e3e5941fd /1 - 8422db0d9cc1020 /1 -0.039480
0.15 + ae62c3e3e5941fd /1 - a1a3da4ee5c0ee1 /1 -0.217396
0.24 + ae62c3e3e5941fd /1 - 6cf09437f2f3c4d /1 -0.550235
0.36 + ae62c3e3e5941fd /1 - 31718e1780c3ff3 /1 -1.058269
# Volume 8e13ad05577dbab
0.10 + 8e13ad05577dbab /1 - cdf1c5197e3f781 /1 -0.000161
0.61 + 8e13ad05577dbab /1 - 2f698c6f24a158f /1 -2.049385
0.82 + 8e13ad05577dbab /1 - f0398833d40d7ed /1 -2.889935
1.19 + 8e13ad05577dbab /1 - 18fb2774ddf2bff /1 -4.346883
0.12 + 8e13ad05577dbab /1 - b5c9f43c1739fa2 /1 -0.068676
0.18 + 8e13ad05577dbab /1 - d6547fc4a9cbbba /1 -0.324999
0.29 + 8e13ad05577dbab /1 - 58d8a528e7e3451 /1 -0.752688
0.43 + 8e13ad05577dbab /1 - e66ae6536dfbc48 /1 -1.333618
0.94 + 8e13ad05577dbab /1 - d7898533abefd14 /1 -3.342046
1.34 + 8e13ad05577dbab /1 - 151d265e24aaca2 /1 -4.959476
2.14 + 8e13ad05577dbab /1 - ddb94050bd6b70e /1 -8.156630
0.14 + 8e13ad05577dbab /1 - b77f88ee348db54 /1 -0.142540
0.23 + 8e13ad05577dbab /1 - d1e06d9e0bef0b7 /1 -0.519103
0.39 + 8e13ad05577dbab /1 - d54ff840ea97b4f /1 -1.158608
0.62 + 8e13ad05577dbab /1 - faf3d71f227e71e /1 -2.089050
# Volume 9f23a5d523ba81e
0.11 + 9f23a5d523ba81e /1 - e46d258c64ef4da /1 0.048405
0.44 + 9f23a5d523ba81e /1 - b7dc2afb79a7a53 /1 -1.354695
0.63 + 9f23a5d523ba81e /1 - aa34a7c4db162a1 /1 -2.121381
0.97 + 9f23a5d523ba81e /1 - 39f1866b9e106f4 /1 -3.498815
0.14 + 9f23a5d523ba81e /1 - b244fc3921440c6 /1 0.151488
0.11 + 9f23a5d523ba81e /1 - 55c2636aa4e0823 /1 0.045107
0.16 + 9f23a5d523ba81e /1 - d712472047345e7 /1 -0.254317
0.28 + 9f23a5d523ba81e /1 - ec9d7ced33e60b9 /1 -0.727229
1.24 + 9f23a5d523ba81e /1 - d388c64cd56ab2c /1 -4.578047
1.74 + 9f23a5d523ba81e /1 - 510d3c9c74cf7e5 /1 -6.556657
2.70 + 9f23a5d523ba81e /1 - 684dd3f52bd791a /1 -10.380033
0.17 + 9f23a5d523ba81e /1 - 8dae7f355878af1 /1 -0.291629
0.32 + 9f23a5d523ba81e /1 - a0aaf9afea39e45 /1 -0.891008
0.55 + 9f23a5d523ba81e /1 - 245bf84490158b1 /1 -1.783630
0.85 + 9f23a5d523ba81e /1 - c7e897607f1973f /1 -3.001274
# Heats_of_formation
1.00 + b92e4a4aaa2b15b /1 - b92e4a4aaa2b15b / 1.000000 0.000000
1.00 + ae62c3e3e5941fd /1 - ae62c3e3e5941fd / 1.000000 0.000000
1.00 + 8e13ad05577dbab /1 - ae62c3e3e5941fd / 1.000000 - b92e4a4aaa2b15b / 1.000000 -20.882058
ENDENERGY
CELL PARAMETERS
# created by reax.trainset
b92e4a4aaa2b15b 1.000000 a 2.85573030929
b92e4a4aaa2b15b 1.000000 b 2.85573030929
b92e4a4aaa2b15b 1.000000 c 2.85573030929
b92e4a4aaa2b15b 1.000000 alpha 60.0
b92e4a4aaa2b15b 1.000000 beta 60.0
b92e4a4aaa2b15b 1.000000 gamma 60.0
# created by reax.trainset
ae62c3e3e5941fd 1.000000 a 2.48978198238
ae62c3e3e5941fd 1.000000 b 2.48978198238
ae62c3e3e5941fd 1.000000 c 2.48978198238
ae62c3e3e5941fd 1.000000 alpha 60.0
ae62c3e3e5941fd 1.000000 beta 60.0
ae62c3e3e5941fd 1.000000 gamma 60.0
# created by reax.trainset
8e13ad05577dbab 1.000000 a 4.21491031746
8e13ad05577dbab 1.000000 b 4.21491031746
8e13ad05577dbab 1.000000 c 4.21491031746
8e13ad05577dbab 1.000000 alpha 37.771789037
8e13ad05577dbab 1.000000 beta 37.771789037
8e13ad05577dbab 1.000000 gamma 37.771789037
# created by reax.trainset
9f23a5d523ba81e 1.000000 a 2.81673152555
9f23a5d523ba81e 1.000000 b 2.81673152555
9f23a5d523ba81e 1.000000 c 3.00437259302
9f23a5d523ba81e 1.000000 alpha 90.0
9f23a5d523ba81e 1.000000 beta 90.0
9f23a5d523ba81e 1.000000 gamma 90.0
ENDCELL PARAMETERS
#+end_example
本源码包内暂不包含可直接显示的源代码文件，请下载源码包。
