Read Data from Data Files

	Read Data from Data Files
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Usually, Thermodynamic data to be used in CHD will be supplied from MALT database through MALT Direct. In addition, CHD can read thermodynamic data saved in the specified formats. At present, the following Data File types can be correctly read.

1. MALT Compound Data File
   
2. Malt Version 1. Data File with extension ".sc" Example
   
3. CHD User Data File with extension ".dat" Example (Only ideal solution can be used as mixture phases).
   
4. Test Data File with extension ".abs" Example (This can be applied to any generalized space without problems.)
   Example-2 (DFT calculation results are used to prepare LiFePO.abs)

(2) MALT Ver. 1 Data File ".sc"

Example   to Top
A typical content is given below. All data are given as ASCII text and the comma "," is used as delimiter.

1. The first line is a comment line with the title of the file. This is necessary for properly reading data but will not be used in the present CHD.
   
2. Thermodynamic data for respective compounds are followed sequentially. Data for one compound consists of 4 different lines;
   
   Comment line which starts with "*";
   
   1. Compound title line (one line) containing 6 items;
      
      example: "malt1.0,La,La,g,g, 1"
      
      1. Name of data source,
         
      2. Chemical formula,
         
      3. Chemical formula for printing,
         
      4. Phase at 298 K,
         
      5. Phases over the temperature range,
         
      6. Number of high temperature phases
         
      
      
   2. Stoichiometry(7 lines) consisting two items;
      
      example: "La, 1"
      
      1. Element symbol,
         
      2. its stoichiometric number
         
      
      
   3. High Temperature Data No. 1
      
      example: "138.905 , 0 , 0 , 56.9 , 0 , 1"
      
      1. Heat Capacity Equation
         
         C_p / J K^-1mol^-1 = a + 10^-3 b T/K + 10⁵ c (K/T)² + 10^-6 d (T/K)² + 10⁸ e (K/T)³
         
         1. coefficient a in Heat Capacity Equation
            
         2. coefficient b in Heat Capacity Equation
            
         3. coefficient c in Heat Capacity Equation
            
         4. coefficient d in Heat Capacity Equation
            
         5. coefficient e in Heat Capacity Equation
            
         6. reference information
            
      
      
   4. High Temperature Data No. 2
      
      example: "$,c1, 298 , 550 , .364 ,tp,"
      
      1. Name of the high temperature phase
         
      2. Phase symbol of the high temperature phase
         
      3. Lower limit of the valid temperature range
         
      4. Higher limit of the valid temperature range
         
      5. Enthalpy change of transition, if any at the higher limit.
         
      6. Symbol of the transition, if any
         
      
      
   Data lines (3) and (4) are repeated for respective high temperature phases
   

(2a) Example of Malt Ver.1 Data file

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* 87/08/12 [87/08/12]
malt1.0,La,La,g,g, 1
La, 1
0, 0
0, 0
0, 0
0, 0
0, 0
0, 0
138.905 , 431 , 393.59 , 182.268 , 22.753 , 1
$,g, 298 , 2500 , 0 ,$,
32.372 , .282 ,-28.21 , 0 , 5.869 ,-15.8248 ,-.193013 , 11,
malt1.0,La,La,cs,sl, 4
La, 1
0, 0
0, 0
0, 0
0, 0
0, 0
0, 0
138.905 , 0 , 0 , 56.9 , 0 , 1
$,c1, 298 , 550 , .364 ,tp,
27.07 , 1.34 ,-.33 , 0 , 0 ,-8.24116 ,-.154819 , 5,
$,c2, 550 , 1134 , 3.121 ,tp,
17.66 , 15.02 , 3.93 , 0 , 0 ,-3.99622 ,-.101601 , 5,
$,c3, 1134 , 1193 , 6.197 ,mp,
39.54 , 0 , 0 , 0 , 0 ,-16.3762 ,-.235862 , 5,
$,l, 1193 , 3730 , 0 ,bp,
34.31 , 0 , 0 , 0 , 0 ,-3.93978 ,-.193617 , 5,

(3) CHD User Data File

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This data file is for reading user's data in the following format:

1. All data are given in a proper sequence and in the formatted style for respective lines.
   
2. Comment line; all lines which start with the asterisk (*) are defined as comment lines and will be just read.
   
3. Lines without any string (that is, blank line) will be also read through.
   
4. All data lines are read and separated into several words using space as separator.
   
System Data lines consist of

System Information

example " 2 1 5 3"

1. Number of components (N)
   
2. Number of Mixture phases (MX)
   
3. to 3+MX) Number of species of ith mixture
   
4. MX+4) Number of stoichiometric compounds
   
Component(Element) Names

example "O Co "
Name of components are given sequentially for N components.

Component(Element) atomic mass : This will not be used in CHD

This will not be used in CHD
At present, CHD does not use the atomic mass. Thus, this line is just read through.

Gibbs energy Expression Information

example " 6 1 2 3 4 5 6"
Normal Gibbs energy expression
G = A +
     B * T +
     C * ln(T/K)*T +
     D * T² +
     E * T³ +
     F / T.
1) : number of terms
2) to 2+n) : selected terms given in terms of sequential order in the above equation

Additional Information This will not be used in CHD

example " 1 1"
This is the information for addition terms for Gibbs energy expression.
"1 1 " should be input.

Main Data Lines consist of

Name of Mixture/Stoichiometric Compounds

example "GAS"
This is the name of the Mixture. This should be selected among the followings:

GAS
AQUEOUS
SOLID
LIQUID

Type of Mixture

example "IDMX"
This can be selected among the followings:

IDMX

ThermoData For respective compounds, which consists of

Name of compound

example "O"
This is the name of the compound.

Data type, Number of phases, stroichiometric numbers

example "4 1 1.0000 0.0000"
This provides the following information:

1. Data Type : 4 should be selected
   
2. Number of High Temperature Phases:
   
3. Stoichiometric numbers for respective elements
   
Gibbs energy No. 1.

example "2.5000000E+03 2.4328149E+05 -2.1885825E+01 -2.0845000E+01 8.5000000E-06"
This is for the Gibbs energy values No. 1

The first term : High temperature limit of valid temperature range.
The rest terms in the Data NO.1 combined with Data NO. 2 can provides nine values for representing the Gibbs energy as a function of temperature.
First N terms (N is the specified in the previous input.) + three additional terms

Gibbs energy No. 2.

example "0.0000000E+00 -4.8550000E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00"
The rest terms in the Data NO.1 combined with Data NO. 2 can provides nine values for representing the Gibbs energy as a function of temperature.
First N terms (N is the specified in the previous input.) + three additional terms

Gibbs energy No. 3.

example "-2.0 0.0 0.0 "
"-2" means that additional terms is T^-2, where T is temperature.

3a) Example of CHD User Data File

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* Data File to be created by user
2 1 5 3
O Co
15.99940 58.93320
6 1 2 3 4 5 6
1 1
GAS
IDMX
O
4 1 1.0000 0.0000
2.5000000E+03 2.4328149E+05 -2.1885825E+01 -2.0845000E+01 8.5000000E-06
0.0000000E+00 -4.8550000E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
O2
41 2.0000 0.0000
2.5000000E+03 -1.4231317E+04 3.0877261E+01 -3.4350000E+01 -9.6000000E-04
0.0000000E+00 9.2250000E+05 -6.7666667E+07 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
O3
41 3.0000 0.0000
2.5000000E+03 1.1552677E+05 1.6258143E+02 -5.7780000E+01 -3.5500000E-04
0.0000000E+00 2.1245000E+06 -1.2850000E+08 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
Co
41 0.0000 1.0000
2.5000000E+03 4.1556568E+05 2.1115903E+00 -2.6819000E+01 3.1500000E-05
0.0000000E+00 1.7010000E+05 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
CoO
4 1 1.0000 1.0000
4.0000000E+03 2.8028824E+05 1.4209312E+01 -3.6490000E+01 -2.6000000E-04
0.0000000E+00 2.6970000E+05 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
Co
4 4 0.0000 1.0000
7.0000000E+02 -6.7380728E+03 1.1042648E+02 -2.0280000E+01 -7.7800000E-03
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
1.3940000E+03 -1.2804053E+04 2.6397436E+02 -4.5270000E+01 2.3620000E-02
-6.4300000E-06 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
1.7680000E+03 2.6707448E+05 -1.0849677E+03 1.2803000E+02 -3.2700000E-02
0.0000000E+00 -7.8695000E+07 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
3.2010000E+03 -1.5016034E+03 2.4415313E+02 -4.0500000E+01 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
CoO
4 2 1.0000 1.0000
2.0780000E+03 -2.5477621E+05 3.1589943E+02 -5.5100000E+01 2.3000000E-03
-9.9000000E-07 8.3500000E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
2.5000000E+03 -2.0404540E+05 3.3456010E+02 -6.0670000E+01 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0
Co3O4
4 1 4.0000 3.0000
1.2200000E+03 -9.4106306E+05 8.3592218E+02 -1.3665000E+02 -1.3765000E-02
-7.9216667E-06 1.1445000E+06 0.0000000E+00 0.0000000E+00 0.0000000E+00
-2.0 0.0 0.0

(4) Test Data File

  to Top   test data file   test data file example 2

This file is provided to construct a polyhedron in a normal (not thermodynamic) space.
Respective planes in the space is represented by the following equation;

la + mb + nc = const

Here, the dimensional number is 3. The variables, a, b ,c, form the space. The coefficients, l, m, n, determine the slope of the plane, and the const determines the location of the plane.

The first line of the data file gives the dimensional number.
The data for respective planes consist of three lines;

1. Name of the plane
   
2. The data for the coefficients
   
3. The data for the constant value
   

(4a) Example of Test Data File

  to top   test data file   test data file example 2

3
A
1, 0, 0
0
B
0, 1, 0
0
C
0, 0, 1
0
AB
1, 1, 0
-10
AC
1, 0, 1
-20


Example-2: in Diagram EXample 9a, DFT data in the Li-Fe-P-O system are written in lifepo.abs. and utilized to construct three dimensional diagrams. Note that in the first line, in addition to the number of dimensions, their names are alos included.

  to top   test data file   test data file example