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65L_2_104

Structure Data

Name

65L_2_104

Type Code

cqd

Spacegroup

C m m m

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

14.308

UC volume (Å³)

2236.415

avg. TD₁₀

201

Lattice Parameters

13.431

9.434

17.650

90.000

Topological Data

CS and VS

CS T1	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T1	3.4.4.8.0.0
CS T2	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T2	3.4.3.8.0.0

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_65L_2_104_2D_bgbmin.cif
# energy = 0.746451
#FD = 14.31 T-atoms/1000 Angstroms^3

_cell_length_a           13.4311
_cell_length_b           9.4339
_cell_length_c           17.6502
_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 0.24999 0.13706 0.29505
O O_11_1 0.25000 0.25000 0.22860
O O_11_2 0.29310 0.00000 0.25514
O O_12_1 0.12755 0.13028 0.30304
O O_12_2 0.32765 0.18139 0.37104
Si Si2 0.11637 0.15893 0.38519
O O_22_1 0.16252 0.00000 0.41797
O O_22_2 0.00000 0.17881 0.40716

_iza_sc_Energy_eV_TO2 = 0.746451

_iza_sc_FrameworkDensity = 14.308456

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54 
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55

loop_
_iza_sc_VertexSymbols
3.4.3.8.0.0
3.4.4.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.249990 0.137058 0.295052
EDGE 1 0.250010 0.362942 0.295052
EDGE 1 0.249990 -0.137058 0.295052
EDGE 1 0.116371 0.158929 0.385187
EDGE 1 0.383629 0.341071 0.385187
ATOM 2 4 0.116371 0.158929 0.385187
EDGE 2 0.116371 -0.158929 0.385187
EDGE 2 -0.116371 0.158929 0.385187
EDGE 2 0.249990 0.137058 0.295052
EDGE 2 0.250010 0.362942 0.295052

#MMJT_TO_anneal_parms 22 13.431140347 9.433949711 17.650245745 0.249989564 0.137057581 0.295052283 0.116370832 0.158928952 0.385187337 0.228599466 0.293097614 0.255137565 0.127545727 0.130276153 0.303042521 0.327654644 0.181392511 0.371040562 0.162516711 0.417967291 0.178812906 0.407158536 0.746450668
# Graph Descriptor
# 65
# 2
# 0 0 
# 6
# 0 3 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 22 1
# 1 24 1

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65L_2_104

CIF file

CGD file