Viewer

65L_2_392

Structure Data

Name

65L_2_392

Type Code

n/a

Spacegroup

C m m m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

1.631

UC volume (Å³)

14712.325

avg. TD₁₀

109

Lattice Parameters

75.695

35.428

5.486

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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 1.021

data_65L_2_392_1D_bgbmin.cif
# energy = 0.063533
#FD = 1.63 T-atoms/1000 Angstroms^3

_cell_length_a           75.6948
_cell_length_b           35.4284
_cell_length_c           5.4861
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03866 0.04305 0.25000
O O_11_1 0.04532 0.06384 0.00000
O O_11_2 0.04532 0.06385 0.50000
O O_11_3 0.04596 0.00000 0.25002
O O_12_1 0.01732 0.04200 0.24998
Si Si2 0.00000 0.06884 0.24999
O O_22_1 0.00000 0.09403 0.00000
O O_22_2 0.00000 0.09402 0.50000

_iza_sc_Energy_eV_TO2 = 0.063533

_iza_sc_FrameworkDensity = 1.631292

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.038661 0.043046 0.249999
EDGE 1 0.038661 0.043046 -0.249999
EDGE 1 0.038661 0.043046 0.750001
EDGE 1 0.038661 -0.043046 0.249999
EDGE 1 0.000000 0.068844 0.249995
ATOM 2 4 0.000000 0.068844 0.249995
EDGE 2 0.000000 0.068844 -0.249995
EDGE 2 0.000000 0.068844 0.750005
EDGE 2 0.038661 0.043046 0.249999
EDGE 2 -0.038661 0.043046 0.249999

#MMJT_TO_anneal_parms 19 75.694844326 35.428439373 5.486067469 0.038661388 0.043046040 0.249999118 0.068843546 0.249994770 0.045324697 0.063835592 0.045323044 0.063845793 0.045960923 0.250017728 0.017317338 0.041998900 0.249983520 0.094025861 0.094024258 0.063532741
# Graph Descriptor
# 65
# 2
# 0 20 
# 6
# 0 20 0
# 0 21 0
# 0 22 0
# 0 0 1
# 1 4 1
# 1 5 1

Viewer

65L_2_392

CIF file

CGD file