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10L_2_5979

Structure Data

Name

10L_2_5979

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

15.485

UC volume (Å³)

516.627

avg. TD₁₀

216

Lattice Parameters

7.120

16.532

5.198

90.000

122.380

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_10L_2_5979_2D_bgbmin.cif
# energy = 0.430413
#FD = 15.49 T-atoms/1000 Angstroms^3

_cell_length_a           7.1195
_cell_length_b           16.5318
_cell_length_c           5.1976
_cell_angle_alpha        90.0000
_cell_angle_beta         122.3805
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13615 0.23150 0.28487
O O_11_1 0.00000 0.16675 1.00000
O O_12_1 0.25012 0.20174 0.65029
O O_12_2 0.32973 0.24754 1.21995
O O_12_3 0.03164 0.30988 0.77190
Si Si2 0.28337 0.27637 0.89835
O O_22_1 0.50000 0.33606 1.00000

_iza_sc_Energy_eV_TO2 = 0.430413

_iza_sc_FrameworkDensity = 15.485149

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.136150 0.231496 0.284867
EDGE 1 -0.136150 0.231496 -0.284867
EDGE 1 0.283367 0.276365 0.898353
EDGE 1 0.283367 0.276365 -0.101647
EDGE 1 -0.283367 0.276365 0.101647
ATOM 2 4 0.283367 0.276365 0.898353
EDGE 2 0.716633 0.276365 1.101647
EDGE 2 0.136150 0.231496 0.284867
EDGE 2 0.136150 0.231496 1.284867
EDGE 2 -0.136150 0.231496 0.715133

#MMJT_TO_anneal_parms 21 7.119481471 16.531839400 5.197565914 2.135942182 0.136149852 0.231495695 0.284866645 0.283367421 0.276365089 0.898352829 0.166752925 0.250119937 0.201744116 0.650290023 0.329732528 0.247536821 1.219945175 0.031636059 0.309878859 0.771900198 0.336057538 0.430412609
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 2 1
# 0 4 1
# 1 8 1

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10L_2_5979

CIF file

CGD file