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65L_2_646

Structure Data

Name

65L_2_646

Type Code

n/a

Spacegroup

C m m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.337

UC volume (Å³)

6846.024

avg. TD₁₀

Lattice Parameters

59.158

2.774

41.722

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_646_1D_bgbmin.cif
# energy = 0.095972
#FD = 2.34 T-atoms/1000 Angstroms^3

_cell_length_a           59.1579
_cell_length_b           2.7737
_cell_length_c           41.7221
_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 0.10981 0.50000 0.03662
O O_11_1 0.11895 0.50000 0.00000
O O_11_2 0.11822 0.00000 0.05389
O O_12_1 0.08259 0.50000 0.03582
Si Si2 0.05538 0.50000 0.03660
O O_22_1 0.04622 0.50000 0.00000
O O_22_2 0.04694 0.00000 0.05385

_iza_sc_Energy_eV_TO2 = 0.095972

_iza_sc_FrameworkDensity = 2.337109

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.109815 0.500000 0.036616
EDGE 1 0.109815 0.500000 -0.036616
EDGE 1 0.109815 -0.500000 0.036616
EDGE 1 0.055383 0.500000 0.036604
EDGE 1 0.109815 1.500000 0.036616
ATOM 2 4 0.055383 0.500000 0.036604
EDGE 2 0.055383 0.500000 -0.036604
EDGE 2 0.055383 -0.500000 0.036604
EDGE 2 0.109815 0.500000 0.036616
EDGE 2 0.055383 1.500000 0.036604

#MMJT_TO_anneal_parms 15 59.157920076 2.773714687 41.722115683 0.109814842 0.036616392 0.055382947 0.036603549 0.118951631 0.118215136 0.053894966 0.082593619 0.035823722 0.046217016 0.046937875 0.053846578 0.095972310
# Graph Descriptor
# 65
# 2
# 19 19 
# 5
# 0 12 0
# 0 22 0
# 0 0 1
# 1 12 1
# 1 22 1

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65L_2_646

CIF file

CGD file