Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_47208_bgbmin.cif
# energy = 0.250229
#FD = 22.58 T-atoms/1000 Angstroms^3

_cell_length_a           8.9656
_cell_length_b           8.9656
_cell_length_c           8.8164
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10642 0.34690 0.10086
O O_11_1 0.00000 0.36437 0.25000
O O_12_1 0.25825 0.25854 0.14492
O O_12_2 0.49996 0.14681 0.49993
O O_12_3 0.24224 0.00042 0.00033
Si Si2 0.34704 0.10686 0.10123
O O_22_1 0.36442 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.250229

_iza_sc_FrameworkDensity = 22.577301

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 19 8.965561095 8.816434950 0.106420171 0.346899345 0.100857512 0.347040097 0.106859522 0.101231809 0.364365314 0.258251678 0.258537291 0.144916741 0.499961113 0.146814121 0.499934113 0.242236861 0.000421480 0.000333118 0.364417210 0.250228615
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 7 1
# 0 9 1
# 1 15 1

Viewer

112_2_47208 Dupes Run TOTOPOL

CIF file