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55L_2_855

Structure Data

Name

55L_2_855

Type Code

cqb

Spacegroup

P b a m

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

8.394

UC volume (Å³)

1906.107

avg. TD₁₀

235

Lattice Parameters

7.022

8.675

31.289

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_55L_2_855_2D_bgbmin.cif
# energy = 0.495946
#FD = 8.39 T-atoms/1000 Angstroms^3

_cell_length_a           7.0224
_cell_length_b           8.6749
_cell_length_c           31.2894
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16818 0.06592 0.22526
O O_11_1 0.50000 0.50000 0.19240
O O_12_1 0.07954 0.17519 0.26651
O O_12_2 -0.12341 0.36380 0.21055
O O_12_3 0.25606 -0.09324 0.23863
Si Si2 0.03567 0.35651 0.25085
O O_22_1 0.50000 0.00000 0.28512

_iza_sc_Energy_eV_TO2 = 0.495946

_iza_sc_FrameworkDensity = 8.394103

_iza_sc_avgTD10 = 234.000

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

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.5.3.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.168178 0.065916 0.225258
EDGE 1 -0.168178 -0.065916 0.225258
EDGE 1 0.035666 0.356511 0.250848
EDGE 1 0.535666 0.143489 0.250848
EDGE 1 0.464334 -0.143489 0.250848
ATOM 2 4 0.035666 0.356511 0.250848
EDGE 2 -0.035666 0.643489 0.250848
EDGE 2 0.168178 0.065916 0.225258
EDGE 2 -0.331822 0.434084 0.225258
EDGE 2 0.331822 0.565916 0.225258

#MMJT_TO_anneal_parms 20 7.022378677 8.674888396 31.289422480 0.168178394 0.065915542 0.225258147 0.035666488 0.356511064 0.250848160 0.192400310 0.079538330 0.175185775 0.266512985 -0.123409548 0.363801281 0.210552001 0.256058964 -0.093240380 0.238627508 0.285118405 0.495945599
# Graph Descriptor
# 55
# 2
# 0 0 
# 5
# 0 1 0
# 0 0 1
# 0 23 1
# 0 26 1
# 1 2 1

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55L_2_855

CIF file

CGD file