# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# 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-Gamma-graphane
_database_code_depnum_ccdc_archive 'CCDC 2051678'
loop_
_audit_author_name
_audit_author_address
'Chunmei Li'
;Southwest University
China
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PM
_symmetry_Int_Tables_number      6
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
_cell_length_a                   7.6857
_cell_length_b                   2.5283
_cell_length_c                   20.0000
_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
C1 C 0.84413 -0.00000 0.55478 0.00000 Uiso 1.00
C7 C 0.13297 -0.00000 0.45234 0.00000 Uiso 1.00
C9 C 0.31375 -0.00000 0.48516 0.00000 Uiso 1.00
C11 C 0.65278 -0.00000 0.52791 0.00000 Uiso 1.00
H17 H 0.15902 -0.00000 0.39783 0.00000 Uiso 1.00
H19 H 0.83270 -0.00000 0.60984 0.00000 Uiso 1.00
H25 H 0.29882 -0.00000 0.54012 0.00000 Uiso 1.00
H27 H 0.56825 -0.00000 0.57264 0.00000 Uiso 1.00
C3 C 0.02673 0.50000 0.46689 0.00000 Uiso 1.00
C5 C 0.94875 0.50000 0.53782 0.00000 Uiso 1.00
C13 C 0.60667 0.50000 0.48835 0.00000 Uiso 1.00
C15 C 0.41318 0.50000 0.46474 0.00000 Uiso 1.00
H21 H 0.91886 0.50000 0.43059 0.00000 Uiso 1.00
H23 H 0.06050 0.50000 0.57263 0.00000 Uiso 1.00
H29 H 0.68623 0.50000 0.44257 0.00000 Uiso 1.00
H31 H 0.41476 0.50000 0.40934 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C5 1.536 . S
C1 C5 1.536 1_545 S
C1 C11 1.566 . S
C1 H19 1.105 . S
C7 C3 1.533 . S
C7 C3 1.533 1_545 S
C7 C9 1.537 . S
C7 H17 1.108 . S
C9 C15 1.533 . S
C9 C15 1.533 1_545 S
C9 H25 1.105 . S
C11 C13 1.533 . S
C11 C13 1.533 1_545 S
C11 H27 1.106 . S
C3 C7 1.533 1_565 S
C3 C5 1.540 1_455 S
C3 H21 1.102 1_455 S
C5 C1 1.536 1_565 S
C5 C3 1.540 1_655 S
C5 H23 1.106 1_655 S
C13 C15 1.560 . S
C13 C11 1.533 1_565 S
C13 H29 1.101 . S
C15 C9 1.533 1_565 S
C15 H31 1.108 . S
H21 C3 1.102 1_655 S
H23 C5 1.106 1_455 S
####################################################################### 
# 
# 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_Gamma-Delta-graphane
_database_code_depnum_ccdc_archive 'CCDC 2051679'
loop_
_audit_author_name
_audit_author_address
'Chunmei Li'
;Southwest University
China
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PBCM
_symmetry_Int_Tables_number      57
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x,y+1/2,-z+1/2
x,-y+1/2,-z
-x,-y,-z
x,y,-z+1/2
x,-y+1/2,z+1/2
-x,y+1/2,z
_cell_length_a                   20.0000
_cell_length_b                   9.0408
_cell_length_c                   4.2886
_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
C1 C 0.49902 0.07824 1.43210 0.00000 Uiso 1.00
C2 C 0.44394 0.67142 0.93224 0.00000 Uiso 1.00
H3 H 0.39698 0.61790 1.00574 0.00000 Uiso 1.00
H4 H 0.54871 0.62820 0.99358 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C1 1.562 6_557 S
C1 C1 1.530 5_658 S
C1 C2 1.533 3_647 S
C1 H4 1.103 3_647 S
C2 C2 1.535 4_567 S
C2 C1 1.533 3_657 S
C2 C2 1.563 6_556 S
C2 H3 1.103 . S
H4 C1 1.103 3_657 S
####################################################################### 
# 
# 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-Beta-phosphorene
_database_code_depnum_ccdc_archive 'CCDC 2052834'
loop_
_audit_author_name
_audit_author_address
'Chunmei Li'
;Southwest University
China
;
_audit_update_record             
;
2020-12-24 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PBCM
_symmetry_Int_Tables_number      57
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x,y+1/2,-z+1/2
x,-y+1/2,-z
-x,-y,-z
x,y,-z+1/2
x,-y+1/2,z+1/2
-x,y+1/2,z
_cell_length_a                   20.0000
_cell_length_b                   9.1728
_cell_length_c                   3.2651
_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
P1 P 0.48761 0.07919 0.75000 0.00000 Uiso 1.00
C P 0.59180 0.16883 0.75000 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
P1 P1 2.241 2_654 S
P1 P1 2.241 2_655 S
P1 C 2.240 . S
C C 2.210 4_556 S
C C 2.210 4_557 S
####################################################################### 
# 
# 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_Beta-Gamma-graphane
_database_code_depnum_ccdc_archive 'CCDC 2051681'
loop_
_audit_author_name
_audit_author_address
'Chunmei Li'
;Southwest University
China
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           'Materials Studio'
_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                   8.5041
_cell_length_b                   2.5247
_cell_length_c                   20.0000
_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
C1 C 0.34199 0.00000 0.53138 0.00000 Uiso 1.00
H9 H 0.38227 0.00000 0.58411 0.00000 Uiso 1.00
C3 C 0.09015 0.50000 0.49875 0.00000 Uiso 1.00
H11 H 0.12384 0.50000 0.44516 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 H9 1.109 . S
C1 C1 1.565 2 S
C1 C3 1.534 2 S
C1 C3 1.534 2_565 S
C3 H11 1.110 . S
C3 C1 1.534 2 S
C3 C1 1.534 2_565 S
C3 C3 1.534 3_556 S
####################################################################### 
# 
# 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-Beta-graphane
_database_code_depnum_ccdc_archive 'CCDC 2051680'
loop_
_audit_author_name
_audit_author_address
'Chunmei Li'
;Southwest University
China
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PBCM
_symmetry_Int_Tables_number      57
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x,y+1/2,-z+1/2
x,-y+1/2,-z
-x,-y,-z
x,y,-z+1/2
x,-y+1/2,z+1/2
-x,y+1/2,z
_cell_length_a                   20.0000
_cell_length_b                   7.6227
_cell_length_c                   2.5333
_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
C1 C 0.49875 0.05641 0.75000 0.00000 Uiso 1.00
C C 0.55509 0.19322 0.75000 0.00000 Uiso 1.00
H3 H 0.44993 0.12499 0.75000 0.00000 Uiso 1.00
H H 0.60249 0.11788 0.75000 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C1 1.532 2_654 S
C1 C1 1.532 2_655 S
C1 C 1.535 . S
C1 H3 1.108 . S
C C 1.534 4_556 S
C C 1.534 4_557 S
C H 1.108 . S
