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222-2_1_1161 Dupes Run TOTOPOL

Structure Data

Name

222-2_1_1161

Type Code

n/a

Spacegroup

222

P n -3 n

Energy (eV/TO₂)

2.13

FD (T/1000 Å³)

29.144

UC volume (Å³)

1647.004

avg. TD₁₀

1164

Lattice Parameters

11.809

90.000

Topological Data

CS and VS

CS T1	1 4 11 26 48 75 109 149 194 245 301 363 434 511 589 673
VS T1	4.6_{2}.6.6.8_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_222-2_1_1161_bgbmin.cif
# energy = 2.128473
#FD = 29.14 T-atoms/1000 Angstroms^3

_cell_length_a           11.8095
_cell_length_b           11.8095
_cell_length_c           11.8095
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n -3 n'
_symmetry_Int_Tables_number 222
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.62131 0.62121 0.44040
O O_11_1 0.60769 0.37664 0.25004
O O_11_2 0.62375 0.49995 0.37627

_iza_sc_Energy_eV_TO2 = 2.128473

_iza_sc_FrameworkDensity = 29.143807

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 75 109 149 194 245 301 363 434 511 589 673

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 10 11.809503823 0.621305206 0.621206587 0.440402889 0.607688697 0.376641465 0.250040459 0.623753663 0.499946138 0.376266225 2.128473038
# Graph Descriptor
# 222-2
# 1
# 0 
# 2
# 0 30 0
# 0 57 0