NIST Standard Reference Database 3
NIST Crystal Data
CD-ROM
Guide
National
February
2000
Technology Administration
National
Standard Reference Data Program
The National Institute of Standards and Technology (NIST) uses its best efforts
to deliver a high quality copy of the Database and to verify that the data
contained therein have been selected on the basis of sound scientific judgment.
However, NIST makes no warranties to that effect, and NIST shall not be liable
for any damage that may result from errors or omissions in the Database.
©2000 copyright by the U.S. Secretary of Commerce on behalf
of the
CONTENTS
List of files on
CDROM
au-p1 : Authors
cell, experimental conditions
au-p2 : Authors
space group, Z, and density
au-p3 : Authors standard deviations for cell parameters
cd-p1 : Crystal
Data cell, axial ratios
cd-p2 : Crystal
Data space group, Z, and density
cd-trans : Matrix
for authors cell ® Crystal Data cell
cpd-flag : Material,
class and registration indicators
ele-symb : Element
symbol
for-chem : Chemical
formula
for-emp : Empirical
formula
lit-refs : Literature
reference
rd-p1 : Reduced
cell, metric symmetry
process1 : Update
or revision
process2 : Processing
history
Journal CODENS
codenino : Journal
CODEN for inorganic data
codenorg : Journal
CODEN for organic data
INTRODUCTION
The
NIST Crystal Data is being distributed
in a multi-file format for ease of incorporation in other database management
systems and processing by independent software routines. The following
documentation describes the content and format of each of the ASCII data
files. These files should be processed
using column-specified fields, not blank-delimited fields, since there may be
internal codes in fields not specified in this documentation. Most of the files
contain one line per entry. Note that
there may be more than one formula, name, literature reference, or comment per
entry; these are unique and separate items and will be qualified by the
addition of a sequence number.
List of files on CDROM
1 au-p1
237671 lines of data
2 au-p2 237671
lines of data
3 au-p3 237671
lines of data
4 cd-p1
237671
lines of data
5 cd-p2
237671
lines of data
6 cd-trans 237671
lines of data
7 cpd-flag 237671
lines of data
8 cpd-name 256012
lines of data
9 ele-subs 237386
lines of data
10 ele-symb 237386
lines of data
11 for-chem 241554
lines of data
12 for-emp 237386
lines of data
13 lit-refs 251782
lines of data
14 rd-p1
237671
lines of data
15 str-type 222727
lines of data
16 comments 181347 lines of data
17 process1 27075 lines of data
18 process2 237671
lines of data
19 codenino 1694 lines of data
20 codenorg 950 lines of data
au-p1 : Authors cell, experimental conditions
Columns Field
2-7 ID
11-19 a (Original Data) in Angstroms ( 1 A =10 -10
m)
20-28 b
29-37 c
38-45 a (Original Data) in degrees
46-53 b
54-61 g
62 Editorial code for cell
Blank = cell
given by author; normal temperature
and pressure
E = cell inserted by
Crystal Data editor
C = cell is Crystal Data
cell (not necessarily
the author's
original cell)
T = cell data is at high or
low temperature
P = cell data is at high
pressure (may also be
at high or
low temperature)
75 Radiation of study
Blank = not
specified
X = x-ray
N = neutron
E = electron
G = gamma
77 Source of unit cell data
Blank = not
specified
S = single crystal
P = powder diffraction
R = Rietveld or profile fit
analysis
79 Structure code
N = no information about
structure is given
L = limited structure
information is given
(partial
structure determined or assigned
by type)
T = total structure
determined (excluding
H atoms)
82 Internal update code
84 Crystal system code
A = anorthic (triclinic)
M = monoclinic
O = orthorhombic
R = rhombohedral
(hexagonal or
rhombohedral
axes)
T = tetragonal
H = hexagonal
C = cubic
au-p2 : Authors space group, Z, and density
Columns Field
2-7 ID
11-18
Author's space group, aspect in Laue class, or cell
centering (left-justified)
19 Editorial code for space group
Blank = space
group given by author
E = space group inserted by
Crystal Data
editor
T = space group orientation
corresponds to
that of the
Crystal Data cell (rare;
orthorhombic
only)
21 Aspect code
Blank =
* = aspect number has been
assigned
22-24 Space group or aspect number
25 Orientation code for space group or
aspect
30-35 Z (number of formula units per unit
cell)
36 Editorial code for Z
Blank = Z given
by author
E = Z has been inserted by
the Crystal Data
editor
G = Z has been guessed
40-45 Dm (author's measure density) in Mg/m3(g/cm3)
48-53 Dx (author's calculate density) in Mg/m3
71-79 Input cell volume
82
Internal update code
au-p3 : Authors standard deviations for cell parameters
2-7 ID
11-19 s (a)
20-28 s (b)
29-37 s (c)
38-45 s (a)
46-53 s (b)
54-61 s (g)
63-66 Average error in axial lengths in parts
per 105
67 Editorial code for average error
Blank = standard
deviations reported by the authors
E = editorial errors
assigned
69-79 Quality index code for cell
82 Internal update code
cd-p1 : Crystal Data cell, axial ratios
Columns Field
2-7 ID
11-18 a (Crystal Data cell) in Angstroms
19-26 b
27-34 c
35-41 a (Crystal Data cell) in degrees
42-48 b
49-55 g
56-64 First determinative ratio
The first determinative ratio
is a/b for the anorthic,
monoclinic, and orthorhombic crystal systems; c/a for
the tetragonal, hexagonal and
rhombohedral (H axes)
systems; and a for the cubic
system.
65-72 Second determinative ratio
The second determinative ratio
is c/b for the anorthic,
monoclinic and orthorhombic
systems; it is blank for
the tetragonal, hexagonal,
rhombohedral and cubic
systems.
82 Internal update code
cd-p2 : Crystal Data space group, Z, and density
Columns Field
2-7 ID
11-18
Crystal Data space group, aspect, or centering
(left-justified)
19 Editorial code for space group
Blank = normal
E = original
space group is editorial
21 Aspect code
Blank = normal
* = aspect number assigned
22-24 Space group number or aspect number
25 Orientation code for space group or
aspect
30-35 Z for Crystal Data cell
36 Editorial code for Crystal Data Z
Blank = normal
E = original
Z is editorial
G = original
Z is guessed
40-44 Density approximated by atomic volumes
in Mg/m3
45 A (editorial code for approximate
density)
48-53 Dx (program calculated density)
54 Editorial code for Dx
Blank = normal
G = Dx
is questionable due to guessed or
missing Z, or to approximation of
empirical
formula
61-68 Molecular or formula weight
69 Editorial code for molecular weight
Blank = normal
G = molecular
weight is questionable due to
approximation
of empirical formula
71-79 Volume of Crystal Data cell
82 Internal update code
cd-trans : Matrix for authors cell ® Crystal Data cell
Columns Field
2-7 ID
11-14 Determinant of transformation matrix
15 :
17-34 First row of transformation matrix
35 /
36-53 Second row of transformation matrix
54 /
55-72 Third row of transformation matrix
82 Internal update code
cpd-flag : Material, class and registration indicators
Columns Field
2-7 ID
11 I for inorganic material (blank if
not)
12 O for organic material (blank if
not)
13 M for mineral (blank if not)
14 A for alloy, metal, intermetallic
material (blank if not)
35-62
Chemical class indicators (organic) or mineral group
codes (inorganic)
64-74 Chemical Abstracts Service (CAS)
registry number
82
Internal update code
cpd-name : Compound name
Columns Field
2-7 ID
9 Sequence number
11 Index code
Blank = Crystal
Data index name
M = mineral name
N = chemical name for a
mineral
C = common or trivial name
D = name to be omitted from
index
13-end Compound name
ele-subs
: Element
subscript
Columns Field
2-7 ID
10-11 Element
count
13-17 Number of
atoms for element symbol #1
19-23 Number of
atoms for element symbol #2
25-29 Number of
atoms for element symbol #3
.
.
.
.
End Number of
atoms for element symbol # = element count
ele-symb : Element symbol
Columns Field
2-7 ID
10-11 Element count
13-15 Element symbol #1
17-19 Element symbol #2
21-23 Element symbol #3
. .
. .
End Element symbol # = element
count
(Note: the
symbols Ln or TR may be used for unspecified rare earth elements.)
for-chem : Chemical formula
Columns Field
2-7 ID
9 Sequence number
11 Formula approximation code
Blank = normal
G = editor has simplified formula or composition
is approximate (e.g. for minerals)
13 Formula editorial code
Blank = normal
A = formula is absent
D = omit from index
X = pseudo-empirical
formula index (organic
only)
P = permuted
formula index (organic only)
15-end Chemical formula
(Note: the
symbols Ln or TR may be used for unspecified rare earth elements.)
for-emp : Empirical formula
Columns Field
2-7 ID
9 Approximation code
Blank = normal
G = formula is approximate
or simplified
11 Editorial code
Blank = empirical
formula was generated from the
chemical
formula
E = empirical formula
inserted by editor
13-end Empirical formula
lit-refs : Literature reference
Columns Field
2-7 ID
9-10 Sequence number
12-13 Code for reference
Blank = primary
journal reference
CD = reference
from Volume 1 or 2 of
Crystal Data
Determinative
Tables
15-20 CODEN
22-25 Volume number
27-31 Page number
33-36 Year
38-end Authors
rd-p1 : Reduced cell, metric symmetry
Columns Field
2-7 ID
11-18 a (reduced cell) in Angstroms
19-26 b
27-34 c
35-41 a (reduced cell) in degrees
42-48 b
49-55 g
56-64 Volume (reduced cell)
76-77 Reduced form number
78 Metric symmetry code
Blank = normal
X = metric
symmetry exceeds crystal
symmetry
82 Internal update code
str-type : Structure type
Columns Field
2-7 ID
11-19 Pearson symbol for alloys, metals, and
intermetallics
20 Editorial code for Pearson symbol
Blank = normal
(generated from empirical formula and Z)
E = Pearson
symbol inserted by Crystal Data editor
28-77
Structure type (formula, name, or Strukturbericht
designation)
82
Internal update code
comments : Comments
Columns Field
2-7 ID
9-10 Sequence number
12-13 Comment code
Blank = General
comment
SM = Sample
source or locality
PR = Sample
preparation
ST = Structure
CL = Color
AN = Analysis
OP = Optical
data
PM = Polymorphism
AD = Additional
pattern
MP = Melting
point
CR = Cross-reference
(added at production time)
LN = Additional
diffraction line(s)
AX = Axial
ratio data
UC = Unit
cell data
TM = Temperature
of data collected
PD = Powder
data
HK = Footnotes
for hkl and superlattice
d-spacings
OO = Reason
‘O’ quality was assigned
(PDF code)
FN = Footnote
for d-spacings
DB = Deleted
by or rejected by
AT = Atomic
positions
TH = Thermal
parameters
FF = Scattering
factors
SC = Scale
factors
15-end Comment
process1 : Update or revision
Columns Field
2-7 ID
11-18 Revision date (year/month/day)
20-22 Initials (revision by)
24-78 Information on items revised or
corrected
82 Internal update code
process2
: Processing
history
Columns Field
2-7 ID
11-18
Entry date (inorganic) or accession date (organic) in
the form year/month/day
21-28
Keyboarding date (inorganic) or modification date
(organic) (year/month/day)
30-32 Initials of keyboarder
34-41 Processing date (year/month/day)
42-44 Number of warnings
45-47 Number of errors
49-50 Processing program revision number
52-59 Revision date (year/month/day)
61-67
PDF number (reference to the Powder Diffraction File
of the International Centre for
Diffraction Data)
69-76
Alternate reference code (
code, or inorganic structural
code)
82 Internal update code
Journal CODENS
NIST Crystal
Data contains the journal CODEN as given by Chemical Abstracts or as assigned
by the Crystal Data editors when no published CODEN was available. The journal names have been abbreviated
according to conventions of Chemical Abstracts or the Bibliographic Guide for
Editors and Authors published by the American Chemical Society.
codenino : Journal CODEN for inorganic data
Columns Field
1-6 CODEN
8-end Journal name
codenorg : Journal CODEN for organic data
Columns Field
1-6 CODEN
8-end Journal name
CONTACTS
If you have
comments or questions about the database, the Standard Reference Data Program
would like to hear from you. Also, if you should have any problems with the
CD-ROM, please let us know by contacting:
Joan Sauerwein
National
Standard Reference Data
Email:
data@nist.gov
Phone: (301) 975-2208
FAX: (301) 926-0416
For scientific
questions, contact:
Dr. Vicky Lynn Karen
National
Ceramics Division
Phone: (301) 975-6255
Fax: (301)
975-5334
Email:
vicky.karen@nist.gov