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10L_2_6645

Structure Data

Name

10L_2_6645

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

7.120

UC volume (Å³)

1123.641

avg. TD₁₀

Lattice Parameters

20.430

5.489

19.088

90.000

31.664

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_10L_2_6645_1D_bgbmin.cif
# energy = 0.074453
#FD = 7.12 T-atoms/1000 Angstroms^3

_cell_length_a           20.4305
_cell_length_b           5.4888
_cell_length_c           19.0880
_cell_angle_alpha        90.0000
_cell_angle_beta         31.6643
_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 0.20624 0.24976 0.32764
O O_11_1 0.28949 0.00000 0.25153
O O_11_2 0.28932 0.50000 0.25172
O O_12_1 0.11872 0.24993 0.33893
O O_12_2 -0.11970 0.24959 0.52401
Si Si2 0.02005 0.25021 0.36514
O O_22_1 0.03933 0.00000 0.30213
O O_22_2 0.03894 0.50000 0.30235

_iza_sc_Energy_eV_TO2 = 0.074453

_iza_sc_FrameworkDensity = 7.119752

_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 0.206244 0.249762 0.327636
EDGE 1 0.206244 -0.249762 0.327636
EDGE 1 0.206244 0.750238 0.327636
EDGE 1 0.020050 0.250211 0.365138
EDGE 1 -0.020050 0.250211 0.634862
ATOM 2 4 0.020050 0.250211 0.365138
EDGE 2 0.020050 -0.250211 0.365138
EDGE 2 0.020050 0.749789 0.365138
EDGE 2 0.206244 0.249762 0.327636
EDGE 2 -0.206244 0.249762 0.672364

#MMJT_TO_anneal_parms 24 20.430534666 5.488766866 19.087983179 0.552645926 0.206243865 0.249762276 0.327636325 0.020050034 0.250210515 0.365138380 0.289492038 0.251532069 0.289322583 0.251724441 0.118719200 0.249932458 0.338926605 -0.119696638 0.249593635 0.524009516 0.039328350 0.302129645 0.038938963 0.302353560 0.074453389
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 21 0
# 0 24 0
# 0 0 1
# 0 4 1
# 1 21 1
# 1 24 1

Viewer

10L_2_6645

CIF file

CGD file