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54L_2_132162

Structure Data

Name

54L_2_132162

Type Code

cqb

Spacegroup

P c c a

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

13.515

UC volume (Å³)

1183.873

avg. TD₁₀

235

Lattice Parameters

8.676

19.433

7.022

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_132162_2D_bgbmin.cif
# energy = 0.495944
#FD = 13.52 T-atoms/1000 Angstroms^3

_cell_length_a           8.6756
_cell_length_b           19.4335
_cell_length_c           7.0219
_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 0.14350 0.20506 0.21430
O O_11_1 0.00000 0.14991 0.25000
O O_12_1 0.32488 0.17984 0.17041
O O_12_2 0.40668 0.22476 0.50601
O O_12_3 0.13618 0.26996 0.37333
Si Si2 0.43412 0.24626 0.08175
O O_22_1 0.50000 0.29914 0.25000

_iza_sc_Energy_eV_TO2 = 0.495944

_iza_sc_FrameworkDensity = 13.515055

_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 0.143504 0.205065 0.214302
EDGE 1 -0.143504 0.205065 0.285698
EDGE 1 0.434124 0.246259 0.081747
EDGE 1 -0.065876 0.246259 -0.081747
EDGE 1 0.065876 0.246259 0.581747
ATOM 2 4 0.434124 0.246259 0.081747
EDGE 2 0.565876 0.246259 0.418253
EDGE 2 0.143504 0.205065 0.214302
EDGE 2 0.643504 0.205065 -0.214302
EDGE 2 0.356496 0.205065 -0.285698

#MMJT_TO_anneal_parms 20 8.675602013 19.433484499 7.021855190 0.143503595 0.205064534 0.214302150 0.434124142 0.246259492 0.081747246 0.149907391 0.324875350 0.179839124 0.170412832 0.406679795 0.224759261 0.506010045 0.136179121 0.269963487 0.373332568 0.299140648 0.495943523
# Graph Descriptor
# 54
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 19 1
# 0 25 1
# 1 4 1

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54L_2_132162

CIF file

CGD file