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65L_2_537

Structure Data

Name

65L_2_537

Type Code

n/a

Spacegroup

C m m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

3.160

UC volume (Å³)

5063.131

avg. TD₁₀

137

Lattice Parameters

90.741

20.116

2.774

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_537_1D_bgbmin.cif
# energy = 0.088580
#FD = 3.16 T-atoms/1000 Angstroms^3

_cell_length_a           90.7412
_cell_length_b           20.1159
_cell_length_c           2.7738
_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 0.01712 0.20829 0.50000
O O_11_1 0.00000 0.23089 0.50000
O O_11_2 0.02472 0.23517 0.00000
O O_12_1 0.01787 0.12771 0.50000
Si Si2 0.03132 0.07444 0.50000
O O_22_1 0.02445 0.00000 0.50000
O O_22_2 0.04072 0.08434 0.00000

_iza_sc_Energy_eV_TO2 = 0.088580

_iza_sc_FrameworkDensity = 3.160163

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.017122 0.208293 0.500000
EDGE 1 -0.017122 0.208293 0.500000
EDGE 1 0.017122 0.208293 -0.500000
EDGE 1 0.031322 0.074442 0.500000
EDGE 1 0.017122 0.208293 1.500000
ATOM 2 4 0.031322 0.074442 0.500000
EDGE 2 0.031322 -0.074442 0.500000
EDGE 2 0.031322 0.074442 -0.500000
EDGE 2 0.017122 0.208293 0.500000
EDGE 2 0.031322 0.074442 1.500000

#MMJT_TO_anneal_parms 15 90.741211229 20.115857826 2.773750680 0.017122420 0.208292971 0.031322393 0.074441845 0.230894439 0.024723301 0.235166879 0.017874034 0.127706869 0.024449712 0.040723888 0.084338836 0.088580427
# Graph Descriptor
# 65
# 2
# 17 17 
# 5
# 0 5 0
# 0 20 0
# 0 0 1
# 1 11 1
# 1 20 1

Viewer

65L_2_537

CIF file

CGD file