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EBTL31_Programmatic_PFs.lst
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********************************************************************************
General Structure Analysis System-II Crystal Structure Refinement
by Robert B. Von Dreele & Brian H. Toby
Argonne National Laboratory(C), 2010
This product includes software developed by the UChicago Argonne, LLC,
as Operator of Argonne National Laboratory.
Please cite:
B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013)
********************************************************************************
Least squares controls:
Refinement type: analytic Hessian
Maximum number of cycles: 8
Regularize hydrogens (if any): False
Initial shift factor: 1.000
Phases:
Phase name: Bi
=======================================================================================================================================
X-ray scattering factors:
Symbol fa fb fc
---------------------------------------------------------------------------------------------------
Bi 33.36890 12.95100 16.58770 6.46920 0.70400 2.92380 8.79370 48.00930 13.57820
Neutron scattering factors:
Symbol isotope mass b resonant terms
---------------------------------------------------------------------------------------------------
Bi Nat. Abund. 208.980 0.853
Space Group: R -3 m h
The lattice is centrosymmetric R-centered trigonal
The Laue symmetry is 3m1
The lattice point group is -3m
Multiplicity of a general site is 36
The inversion center is located at 0,0,0
The equivalent positions are:
(0,0,0; 2/3,1/3,1/3; 1/3,2/3,2/3)+
( 1) X, Y, Z
( 2) -Y, X-Y, Z
( 3) Y-X, -X, Z
( 4) Y-X, Y, Z
( 5) -Y, -X, Z
( 6) X, X-Y, Z
Atoms:
name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
---------------------------------------------------------------------------------------------------------------------------------------
Bi1 Bi 0.00000 0.00000 0.23389 1.0003m(100) 6 I 0.01411
Unit cell: a = 4.54600 b = 4.54600 c = 11.86200 alpha = 90.000 beta = 90.000 gamma = 120.000 volume = 212.299 Refine? False
Spherical harmonics texture: Order:0
Phase name: LiBi
=======================================================================================================================================
X-ray scattering factors:
Symbol fa fb fc
---------------------------------------------------------------------------------------------------
Bi 33.36890 12.95100 16.58770 6.46920 0.70400 2.92380 8.79370 48.00930 13.57820
Li 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050 168.26100 0.03770
Neutron scattering factors:
Symbol isotope mass b resonant terms
---------------------------------------------------------------------------------------------------
Bi Nat. Abund. 208.980 0.853
Li Nat. Abund. 6.941 -0.190
Space Group: P 4/m m m
The lattice is centrosymmetric primitive tetragonal
The Laue symmetry is 4/mmm
The lattice point group is 4/mmm
Multiplicity of a general site is 16
The inversion center is located at 0,0,0
The equivalent positions are:
( 1) X, Y, Z
( 2) -Y, X, Z
( 3) -X, -Y, Z
( 4) Y, -X, Z
( 5) -X, Y, Z
( 6) -Y, -X, Z
( 7) X, -Y, Z
( 8) Y, X, Z
Atoms:
name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
---------------------------------------------------------------------------------------------------------------------------------------
Bi1 Bi 0.00000 0.00000 0.00000 1.0004/mmm(z) 1 I 0.01000
Li1 Li 0.50000 0.50000 0.50000 1.0004/mmm(z) 1 I 0.01000
Unit cell: a = 3.36800 b = 3.36800 c = 4.25600 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 48.278 Refine? False
Spherical harmonics texture: Order:0
Phase name: Li2Te
=======================================================================================================================================
X-ray scattering factors:
Symbol fa fb fc
---------------------------------------------------------------------------------------------------
Te 19.96440 19.01380 6.14487 2.52390 4.81742 0.42089 28.52840 70.84030 4.35200
Li+1 0.69680 0.78880 0.34140 0.15630 4.62370 1.95570 0.63160 10.09530 0.01670
Neutron scattering factors:
Symbol isotope mass b resonant terms
---------------------------------------------------------------------------------------------------
Te Nat. Abund. 127.600 0.568
Li+1 Nat. Abund. 6.941 -0.190
Space Group: F m -3 m
The lattice is centrosymmetric F-centered cubic
The Laue symmetry is m3m
The lattice point group is m3m
Multiplicity of a general site is 192
The inversion center is located at 0,0,0
The equivalent positions are:
(0,0,0; 0,1/2,1/2; 1/2,0,1/2; 1/2,1/2,0)+
( 1) X, Y, Z
( 2) Z, X, Y
( 3) Y, Z, X
( 4) X, Y, -Z
( 5) -Z, X, Y
( 6) Y, -Z, X
( 7) -Z, X, -Y
( 8) -Y, -Z, X
( 9) Y, -Z, -X
(10) -X, Y, -Z
(11) -Z, -X, Y
(12) X, -Y, -Z
(13) Y, X, Z
(14) Z, Y, X
(15) X, Z, Y
(16) Y, X, -Z
(17) -Z, Y, X
(18) X, -Z, Y
(19) -Z, Y, -X
(20) -X, -Z, Y
(21) X, -Z, -Y
(22) -Y, X, -Z
(23) -Z, -Y, X
(24) Y, -X, -Z
Atoms:
name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
---------------------------------------------------------------------------------------------------------------------------------------
Te1 Te 0.00000 0.00000 0.00000 1.000 m3m 4 I 0.01000
Li1 Li+1 0.25000 0.25000 0.25000 1.000 -43m 8 I 0.01000
Unit cell: a = 6.51700 b = 6.51700 c = 6.51700 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 276.785 Refine? False
Spherical harmonics texture: Order:0
Phase: Bi in histogram: PWDR EBTL31.fxye Bank 1
=======================================================================================================================================
Phase fraction : 1 Refine? True
Extinction coeff: 0.0000 Refine? False
March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
Size model : isotropic equatorial: 1.000 Refine? False
LG mixing coeff.: 1.0000 Refine? False
Mustrain model: isotropic equatorial: 1000.0 Refine? False
LG mixing coeff.: 1.0000 Refine? False
Hydrostatic/elastic strain:
names : D11 D33
values: 0 0
refine: False False
Phase: LiBi in histogram: PWDR EBTL31.fxye Bank 1
=======================================================================================================================================
Phase fraction : 1 Refine? True
Extinction coeff: 0.0000 Refine? False
March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
Size model : isotropic equatorial: 1.000 Refine? False
LG mixing coeff.: 1.0000 Refine? False
Mustrain model: isotropic equatorial: 1000.0 Refine? False
LG mixing coeff.: 1.0000 Refine? False
Hydrostatic/elastic strain:
names : D11 D33
values: 0 0
refine: False False
Phase: Li2Te in histogram: PWDR EBTL31.fxye Bank 1
=======================================================================================================================================
Phase fraction : 1 Refine? True
Extinction coeff: 0.0000 Refine? False
March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1
Size model : isotropic equatorial: 1.000 Refine? False
LG mixing coeff.: 1.0000 Refine? False
Mustrain model: isotropic equatorial: 1000.0 Refine? False
LG mixing coeff.: 1.0000 Refine? False
Hydrostatic/elastic strain:
names : D11 eA
values: 0 0
refine: False False
Histogram: PWDR EBTL31.fxye Bank 1 histogram Id: 0
=======================================================================================================================================
Instrument type: Bragg-Brentano
Histogram limits: 16.50 deg to 79.99 deg
Sample Parameters:
Goniometer omega = 0.00, chi = 0.00, phi = 0.00
name : Scale Shift Transparency SurfRoughA SurfRoughB
value : 0.8162 0.0000 0.0000 0.0000 0.0000
refine: True False False False False
Instrument Parameters:
name : Azimuth Bank I(L2)/I(L1) Lam1 Lam2 Polariz. SH/L U
value : 0.000000 1.000000 0.500000 1.540500 1.544300 0.700000 0.002000 2.000000
refine: False False False False False
name : V W X Y Z Zero
value : -2.000000 5.000000 0.000000 0.000000 0.000000 0.000000
refine: False False False False False False
Background function: chebyschev-1 Refine? False
Coefficients: 2672.198 -3094.935 1635.941 -612.141 -117.372 416.522 -516.456 419.000 -195.979 -7.035 109.991
-124.692 133.510 -105.443 48.489 -6.462 -24.110 63.478 -87.715 74.275 -33.440
14.929
Fixed background file: ; mult: 1.000 Refine? False
Refinement results:
---------------------------------------------------------------------------------------------------------------------------------------
Number of function calls: 5 No. of observations: 2418 No. of parameters: 4 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 0.465s, 0.232s/cycle, for 2 cycles
wR = 22.10%, chi**2 = 311899, GOF = 11.37
Phases:
Result for phase: Bi
=======================================================================================================================================
Atoms:
name x y z frac Uiso U11 U22 U33 U12 U13 U23
---------------------------------------------------------------------------------------------------------------------------------------
Bi1 Bi:
values: 0.00000 0.00000 0.23389 1.000 0.01411
sig :
Density: 9.8075 g/cm**3
Result for phase: LiBi
=======================================================================================================================================
Atoms:
name x y z frac Uiso U11 U22 U33 U12 U13 U23
---------------------------------------------------------------------------------------------------------------------------------------
Bi1 Bi:
values: 0.00000 0.00000 0.00000 1.000 0.01000
sig :
Li1 Li:
values: 0.50000 0.50000 0.50000 1.000 0.01000
sig :
Density: 7.4267 g/cm**3
Result for phase: Li2Te
=======================================================================================================================================
Atoms:
name x y z frac Uiso U11 U22 U33 U12 U13 U23
---------------------------------------------------------------------------------------------------------------------------------------
Te1 Te:
values: 0.00000 0.00000 0.00000 1.000 0.01000
sig :
Li1 Li+1:
values: 0.25000 0.25000 0.25000 1.000 0.01000
sig :
Density: 3.3952 g/cm**3
Phase: Bi in histogram: PWDR EBTL31.fxye Bank 1
=======================================================================================================================================
Final refinement RF, RF^2 = 53.01%, 80.71% on 24 reflections
Durbin-Watson statistic = 0.099
Bragg intensity sum = 1.13e+05
Phase fraction : 0.76671, sig 0.03481 Weight fraction : 0.30863, sig 0.01401
Phase: LiBi in histogram: PWDR EBTL31.fxye Bank 1
=======================================================================================================================================
Final refinement RF, RF^2 = 52.31%, 81.02% on 17 reflections
Durbin-Watson statistic = 0.099
Bragg intensity sum = 4.54e+04
Phase fraction : 1.6404, sig 0.1929 Weight fraction : 0.11370, sig 0.01337
Phase: Li2Te in histogram: PWDR EBTL31.fxye Bank 1
=======================================================================================================================================
Final refinement RF, RF^2 = 45.92%, 74.81% on 11 reflections
Durbin-Watson statistic = 0.099
Bragg intensity sum = 1.42e+05
Phase fraction : 3.1796, sig 0.11044 Weight fraction : 0.57767, sig 0.02006
Histogram: PWDR EBTL31.fxye Bank 1 histogram Id: 0
=======================================================================================================================================
PWDR histogram weight factor = 1.000
Final refinement wR = 22.10% on 2418 observations in this histogram
Other residuals: R = 15.39%, R-bkg = 29.42%, wR-bkg = 22.10% wRmin = 1.95%
Instrument type: Bragg-Brentano
Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)
Element: Bi Li Te Li+1
f' : -4.013 0.001 -0.180 0.001
f" : 8.926 0.000 6.351 0.000
Sample Parameters:
names : Scale Shift Transparency SurfRoughA SurfRoughB
values: 0.8031 0.0000 0.0000 0.0000 0.0000
sig : 0.0121
Background sums: empirical 5.2e+06, Debye 0, peaks 0, Total 5.2e+06