# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2c_structure_at_10_GPa
_database_code_depnum_ccdc_archive 'CCDC 1456898'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_symmetry_space_group_name_H-M   C2/C
_symmetry_Int_Tables_number      15
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2
_cell_length_a                   5.3034
_cell_length_b                   5.2887
_cell_length_c                   12.0810
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.7947
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
La1 La 0.71173 0.82210 1.13671 0.01267 Uiso 1.00
C1 C 0.28687 0.67807 0.84154 0.01267 Uiso 1.00
C3 C 0.29301 0.69860 0.95488 0.01267 Uiso 1.00
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Alpha_phase_at_ambient_pressure
_database_code_depnum_ccdc_archive 'CCDC 1456899'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_audit_creation_date             2016-01-18
_symmetry_space_group_name_H-M   I4/MMM
_symmetry_Int_Tables_number      139
_symmetry_cell_setting           tetragonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,y,-z
x,-y,-z
y,x,-z
-y,-x,-z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
x,-y,z
-x,y,z
-y,-x,z
y,x,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,z+1/2
_cell_length_a                   3.9184
_cell_length_b                   3.9184
_cell_length_c                   6.5572
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
La1 La 0.00000 -0.00000 -0.00000 0.01267 Uiso 1.00
C1 C 0.00000 -0.00000 0.40113 0.01267 Uiso 1.00
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Immm_structure_at_ambient_pressure
_database_code_depnum_ccdc_archive 'CCDC 1456900'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_audit_creation_date             2016-01-18
_symmetry_space_group_name_H-M   IMMM
_symmetry_Int_Tables_number      71
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
x+1/2,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+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+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
_cell_length_a                   3.8429
_cell_length_b                   11.1769
_cell_length_c                   6.7581
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
La1 La -0.00000 0.00000 0.00000 0.01267 Uiso 1.00
La2 La 0.00000 0.80069 0.50000 0.01267 Uiso 1.00
C1 C 0.50000 0.00000 0.72769 0.01267 Uiso 1.00
C2 C 0.50000 0.88140 0.24648 0.01267 Uiso 1.00
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pmma_structure_at_30_GPa
_database_code_depnum_ccdc_archive 'CCDC 1456901'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_audit_creation_date             2016-01-19
_symmetry_space_group_name_H-M   PMMA
_symmetry_Int_Tables_number      51
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z
-x,y,-z
x+1/2,-y,-z
-x,-y,-z
x+1/2,y,-z
x,-y,z
-x+1/2,y,z
_cell_length_a                   5.0761
_cell_length_b                   3.2643
_cell_length_c                   3.9765
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
La1 La 1.25000 0.00000 -0.85031 0.01267 Uiso 1.00
C1 C 0.60715 0.50000 -0.62793 0.01267 Uiso 1.00
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pnma_structure_at_20_GPa
_database_code_depnum_ccdc_archive 'CCDC 1456902'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_audit_creation_date             2016-01-18
_symmetry_space_group_name_H-M   PNMA
_symmetry_Int_Tables_number      62
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,-z
x+1/2,y,-z+1/2
x,-y+1/2,z
-x+1/2,y+1/2,z+1/2
_cell_length_a                   7.0006
_cell_length_b                   4.7410
_cell_length_c                   4.6343
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
La1 La -0.67868 0.75000 -0.90722 0.01267 Uiso 1.00
C1 C -0.97025 0.09646 -0.88727 0.01267 Uiso 1.00
