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65L_2_438

Structure Data

Name

65L_2_438

Type Code

n/a

Spacegroup

C m m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

3.321

UC volume (Å³)

3613.153

avg. TD₁₀

109

Lattice Parameters

86.836

2.778

14.976

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_438_1D_bgbmin.cif
# energy = 0.092206
#FD = 3.32 T-atoms/1000 Angstroms^3

_cell_length_a           86.8360
_cell_length_b           2.7783
_cell_length_c           14.9764
_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 0.00000 0.50000 0.16304
O O_11_1 0.00000 0.00000 0.22138
O O_12_1 0.01507 0.50000 0.09931
Si Si2 0.03368 0.50000 0.10196
O O_22_1 0.03998 0.50000 0.00000
O O_22_2 0.03937 0.00000 0.15010

_iza_sc_Energy_eV_TO2 = 0.092206

_iza_sc_FrameworkDensity = 3.321169

_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 0.000000 0.500000 0.163044
EDGE 1 0.000000 -0.500000 0.163044
EDGE 1 0.033675 0.500000 0.101959
EDGE 1 0.000000 1.500000 0.163044
EDGE 1 -0.033675 0.500000 0.101959
ATOM 2 4 0.033675 0.500000 0.101959
EDGE 2 0.033675 0.500000 -0.101959
EDGE 2 0.033675 -0.500000 0.101959
EDGE 2 0.000000 0.500000 0.163044
EDGE 2 0.033675 1.500000 0.101959

#MMJT_TO_anneal_parms 12 86.835997111 2.778322290 14.976416444 0.163043877 0.033675498 0.101958855 0.221383326 0.015068235 0.099314439 0.039975706 0.039369900 0.150103863 0.092205990
# Graph Descriptor
# 65
# 2
# 2 19 
# 4
# 0 1 0
# 0 0 1
# 1 12 1
# 1 22 1

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65L_2_438

CIF file

CGD file