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116_2_169055 Dupes Run TOTOPOL

Structure Data

Name

116_2_169055

Type Code

BCT

Spacegroup

116

P -4 c 2

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.255

UC volume (Å³)

718.925

avg. TD₁₀

960

Lattice Parameters

8.675

9.552

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552
VS T1	4.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
2.82	2.35	1.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_116_2_169055_bgbmin.cif
# energy = 0.000183
#FD = 22.26 T-atoms/1000 Angstroms^3

_cell_length_a           8.6755
_cell_length_b           8.6755
_cell_length_c           9.5520
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17375 0.32623 0.12494
O O_11_1 0.20351 0.20351 0.25000
O O_12_1 0.19465 0.50000 0.18460
O O_12_2 0.00001 0.69494 0.06534
O O_12_3 0.29665 0.70337 0.00001
Si Si2 0.17375 0.67377 0.12494
O O_22_1 0.20350 0.79650 0.25000

_iza_sc_Energy_eV_TO2 = 0.000183

_iza_sc_FrameworkDensity = 22.255112

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 8.675548068 9.552044808 0.173748343 0.326230500 0.124935530 0.173753096 0.673773556 0.124944182 0.203509462 0.194646457 0.500001111 0.184596740 0.000005665 0.694935969 0.065336723 0.296649986 0.703369891 0.000013336 0.796499759 0.000182681
# Graph Descriptor
# 116
# 2
# 0 0 
# 5
# 0 17 0
# 0 0 1
# 0 4 1
# 0 15 1
# 1 24 1