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100L_2_1234

Structure Data

Name

100L_2_1234

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

18.134

UC volume (Å³)

661.748

avg. TD₁₀

Lattice Parameters

15.337

2.813

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_100L_2_1234_1D_bgbmin.cif
# energy = 0.252323
#FD = 18.13 T-atoms/1000 Angstroms^3

_cell_length_a           15.3372
_cell_length_b           15.3372
_cell_length_c           2.8132
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 b m'
_symmetry_Int_Tables_number 100

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35156 0.00000 0.00000
O O_11_1 0.33045 0.04965 0.49999
O O_11_2 0.05595 0.44405 0.00004
O O_12_1 0.08600 0.28921 0.00025
Si Si2 0.19059 0.30941 0.00046
O O_22_1 0.23056 0.26944 -0.49951

_iza_sc_Energy_eV_TO2 = 0.252323

_iza_sc_FrameworkDensity = 18.133615

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.351561 0.000000 0.000000
EDGE 1 0.351561 0.000000 1.000000
EDGE 1 0.500000 -0.148439 0.000000
EDGE 1 0.309409 -0.190591 0.000460
EDGE 1 0.351561 0.000000 -1.000000
ATOM 2 4 0.190591 0.309409 0.000460
EDGE 2 0.190591 0.309409 1.000460
EDGE 2 -0.000000 0.351561 0.000000
EDGE 2 0.190591 0.309409 -0.999540
EDGE 2 0.148439 0.500000 0.000000

#MMJT_TO_anneal_parms 16 15.337203106 2.813225329 0.351561364 0.000000001 0.309409195 0.000459527 0.330445196 0.049651604 0.499985826 0.444049707 0.000042810 0.085996737 0.289210154 0.000249544 0.269442240 -0.499512019 0.252322928
# Graph Descriptor
# 100
# 2
# 0 4 
# 4
# 0 1 0
# 0 39 0
# 0 18 1
# 1 1 1

Viewer

100L_2_1234

CIF file

CGD file