Commit 5284b8e0 authored by Remi Perenon's avatar Remi Perenon

Updating examples

parent f4af71b4
Pipeline #7879 passed with stages
in 11 minutes and 42 seconds
Title SrTiO3
Cell 3.9000 3.9000 3.9000 90.00 90.00 90.00
Spgr P m -3 m
Cell 5.5202 5.5202 7.8067 90.00 90.00 90.00
Spgr P b n m
Jobtype Neutrons
Lambda 1.27000
UVWX 0.02000 -0.02000 0.12000 0.00150
Pattern 1.00 0.05 140.00
Backgd 20.000
Size_LG 9980.00 9980.00
SupCel 10 10 10 N
RandomB 0.500
Atom Sr Sr 0.5000 0.5000 0.5000 0.4000 1.0000
Atom Ti Ti 0.0000 0.0000 0.0000 0.5000 1.0000
Atom O O 0.5000 0.0000 0.0000 0.6500 3.0000
Lambda 1.54056
UVWX 0.00020 -0.00020 0.01200 0.00150
Pattern 1.00 0.05 135.00
Backgd 50.000
Size_LG 1900.00 1900.00
Atom Sr Sr 0.0000 0.0000 0.2500 0.4801 0.5000 4
Atom Ti Ti 0.5000 0.0000 0.0000 0.4003 0.5000 4
Atom O1 O 0.0000 0.5000 0.2500 1.2996 0.5000 4
Atom O2 O 0.7500 0.2500 0.0000 1.5997 1.0000 8
#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002806.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002806
loop_
_publ_author_name
'Yamanaka, T.'
'Hirai, M.'
'Komatsu, Y.'
_publ_section_title
;
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
Sample: SrTiO3, x = 1.0
;
_journal_name_full 'American Mineralogist'
_journal_page_first 1183
_journal_page_last 1189
_journal_volume 87
_journal_year 2002
_chemical_formula_sum 'O3 Sr Ti'
_chemical_name_mineral Tausonite
_space_group_IT_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 5.5202
_cell_length_b 5.5202
_cell_length_c 7.8067
_cell_volume 237.891
_exptl_crystal_density_diffrn 5.123
_cod_original_cell_volume 237.890
_cod_original_formula_sum 'Sr Ti O3'
_cod_database_code 9002806
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr 0.00000 0.00000 0.25000 0.00608
Ti 0.50000 0.00000 0.00000 0.00507
O1 0.00000 0.50000 0.25000 0.01646
O2 0.75000 0.25000 0.00000 0.02026
###############################################################################
# Markgraf, S.A.;Reeder, R.J. (1985)
# American Mineralogist 70, 590-600
# High-temperature structure refinements of calcite and magnesite
#
# CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################
data_40107-ICSD
_database_code_ICSD 40107
_audit_creation_date 1998-06-26
_chemical_name_systematic
'Calcium carbonate'
_chemical_formula_structural
'Ca (C O3)'
_chemical_formula_sum
'C1 Ca1 O3'
_publ_section_title
'C1 Ca1 O3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1985 70 590 600 AMMIAY
loop_
_publ_author_name
Markgraf, S.A.;Reeder, R.J.
_cell_length_a 4.988(1)
_cell_length_b 4.988(1)
_cell_length_c 17.0610(10)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 367.6107
_cell_formula_units_Z 6.000
_symmetry_space_group_name_H-M 'R -3 c'
_symmetry_Int_Tables_number 167
_refine_ls_R_factor_all 0.0226
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z+1/2'
2 '-x, -x+y, -z+1/2'
3 'y, x, -z+1/2'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z+1/2'
8 'x, x-y, z+1/2'
9 '-y, -x, z+1/2'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y+2/3, -y+1/3, -z+5/6'
14 '-x+2/3, -x+y+1/3, -z+5/6'
15 'y+2/3, x+1/3, -z+5/6'
16 'x-y+2/3, x+1/3, -z+1/3'
17 'y+2/3, -x+y+1/3, -z+1/3'
18 '-x+2/3, -y+1/3, -z+1/3'
19 '-x+y+2/3, y+1/3, z+5/6'
20 'x+2/3, x-y+1/3, z+5/6'
21 '-y+2/3, -x+1/3, z+5/6'
22 '-x+y+2/3, -x+1/3, z+1/3'
23 '-y+2/3, x-y+1/3, z+1/3'
24 'x+2/3, y+1/3, z+1/3'
25 'x-y+1/3, -y+2/3, -z+1/6'
26 '-x+1/3, -x+y+2/3, -z+1/6'
27 'y+1/3, x+2/3, -z+1/6'
28 'x-y+1/3, x+2/3, -z+2/3'
29 'y+1/3, -x+y+2/3, -z+2/3'
30 '-x+1/3, -y+2/3, -z+2/3'
31 '-x+y+1/3, y+2/3, z+1/6'
32 'x+1/3, x-y+2/3, z+1/6'
33 '-y+1/3, -x+2/3, z+1/6'
34 '-x+y+1/3, -x+2/3, z+2/3'
35 '-y+1/3, x-y+2/3, z+2/3'
36 'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.
C4+ 4.
O2- -2.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca1 Ca2+ 6 b 0 0 0 0. 1.
C1 C4+ 6 a 0 0 0.25 0. 1.
O1 O2- 18 e 0.2567(2) 0 0.25 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_Beta_11
_atom_site_aniso_Beta_22
_atom_site_aniso_Beta_33
_atom_site_aniso_Beta_12
_atom_site_aniso_Beta_13
_atom_site_aniso_Beta_23
Ca1 Ca2+ 0.0122(5) 0.0122(5) 0.00161(1) 0.0061(3) 0 0
C1 C4+ 0.012(1) 0.012(1) 0.0008(1) 0.0060(5) 0 0
O1 O2- 0.0142(7) 0.0256(8) 0.00159(5) 0.0128(4) -.0011(1) -.0022(1)
#End of data_40107-ICSD
......@@ -4,11 +4,40 @@ sys.path.append(os.path.abspath(os.path.join(os.path.dirname(__file__), os.pardi
import CFML_api
import matplotlib.pyplot as plt
plt.figure(1)
powder_pattern = CFML_api.PowderPatternSimulator()
powder_pattern.compute("Data/ponsin")
plt.plot(powder_pattern.x, powder_pattern.y, label="ponsin")
powder_pattern.compute("Data/SrTiO3.cfl")
plt.plot(powder_pattern.x, powder_pattern.y, label="CFL")
powder_pattern = CFML_api.PowderPatternSimulator()
powder_pattern.compute("Data/SrTiO3.cif")
plt.plot(powder_pattern.x, powder_pattern.y, label="CIF with default conditions")
plt.legend()
plt.figure(2)
simulation_conditions = CFML_api.PowderPatternSimulationConditions()
simulation_conditions.lamb = 1.54056
simulation_conditions.u_resolution = 0.0012
simulation_conditions.v_resolution = -0.0002
simulation_conditions.w_resolution = 0.012
simulation_conditions.x_resolution = 0.0015
simulation_conditions.theta_min = 1.00
simulation_conditions.theta_step = 0.1
simulation_conditions.theta_max = 180
simulation_conditions.job = CFML_api.PowderPatternSimulationSource.Neutrons
simulation_conditions.lorentzian_size = 10000.0
simulation_conditions.bkg = 200.0
powder_pattern = CFML_api.PowderPatternSimulator()
powder_pattern.compute("Data/SrTiO3.cfl", simulation_conditions)
plt.plot(powder_pattern.x, powder_pattern.y, label="CFL with given conditions")
powder_pattern = CFML_api.PowderPatternSimulator()
powder_pattern.compute("Data/SrTiO3.cif", simulation_conditions)
plt.plot(powder_pattern.x, powder_pattern.y, label="CIF with given conditions")
plt.legend()
......
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