Viewer

70-2_2_412270 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_412270

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

27.091

UC volume (Å³)

2362.432

avg. TD₁₀

610

Lattice Parameters

16.278

6.958

20.859

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 34 55 79 100 127 167 206 237 279 338 391
VS T1	4.4.4.14_{12}.4.14_{12}

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 1.011

data_70-2_2_412270_bgbmin.cif
# energy = 0.289473
#FD = 27.09 T-atoms/1000 Angstroms^3

_cell_length_a           16.2782
_cell_length_b           6.9577
_cell_length_c           20.8587
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03040 -0.03447 0.20252
O O_12_1 -0.00033 -0.18682 0.14986
O O_12_2 0.12876 -0.06040 0.19151
O O_12_3 -0.01291 0.07904 0.06223
O O_12_4 -0.00333 0.05394 0.72282
Si Si2 0.02722 -0.12500 0.07445

_iza_sc_Energy_eV_TO2 = 0.289473

_iza_sc_FrameworkDensity = 27.090945

_iza_sc_avgTD10 = 609.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 55 79 100 127 167 206 237 279 338 391 
1 4 8 13 21 34 55 79 100 127 167 206 237 279 338 391

loop_
_iza_sc_VertexSymbols
4.4.4.14_{12}.4.14_{12}
4.4.4.14_{12}.4.14_{12}

#MMJT_TO_anneal_parms 21 16.278173474 6.957661727 20.858680685 0.030404788 -0.034465091 0.202516198 0.027217210 -0.124999116 0.074451147 -0.000333074 -0.186822055 0.149860102 0.128756905 -0.060400729 0.191512590 -0.012908171 0.079037437 0.062231155 -0.003329335 0.053943855 0.722816242 0.289473475
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 8 1
# 0 12 1
# 0 17 1