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54L_2_131746

Structure Data

Name

54L_2_131746

Type Code

cqb

Spacegroup

P c c a

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

8.053

UC volume (Å³)

1986.904

avg. TD₁₀

235

Lattice Parameters

6.962

33.272

8.577

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63
VS T1	3.5.5.5.0.0
CS T2	1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64
VS T2	3.5.3.5.0.0

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_54L_2_131746_2D_bgbmin.cif
# energy = 0.497104
#FD = 8.05 T-atoms/1000 Angstroms^3

_cell_length_a           6.9624
_cell_length_b           33.2715
_cell_length_c           8.5772
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04027 0.30940 0.39288
O O_11_1 0.00000 0.34207 0.25000
O O_12_1 0.24436 0.29838 0.34276
O O_12_2 0.11981 0.27147 0.11426
O O_12_3 0.08590 0.32260 0.57480
Si Si2 0.32836 0.28562 0.18696
O O_22_1 0.50000 0.25472 0.25000

_iza_sc_Energy_eV_TO2 = 0.497104

_iza_sc_FrameworkDensity = 8.052724

_iza_sc_avgTD10 = 234.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64 
1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63

loop_
_iza_sc_VertexSymbols
3.5.3.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.040275 0.309401 0.392882
EDGE 1 -0.040275 0.309401 0.107118
EDGE 1 0.328359 0.285617 0.186956
EDGE 1 -0.328359 0.285617 0.313044
EDGE 1 0.171641 0.285617 0.686956
ATOM 2 4 0.328359 0.285617 0.186956
EDGE 2 0.671641 0.285617 0.313044
EDGE 2 0.040275 0.309401 0.392882
EDGE 2 -0.040275 0.309401 0.107118
EDGE 2 0.459725 0.309401 -0.107118

#MMJT_TO_anneal_parms 20 6.962388852 33.271470643 8.577226611 0.040274717 0.309401059 0.392882207 0.328358573 0.285617246 0.186956027 0.342067982 0.244356056 0.298383830 0.342759867 0.119807992 0.271469521 0.114263260 0.085897182 0.322602668 0.574796731 0.254718856 0.497103673
# Graph Descriptor
# 54
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 3 1
# 0 25 1
# 1 4 1

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54L_2_131746

CIF file

CGD file