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81L_2_1738

Structure Data

Name

81L_2_1738

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

21.111

UC volume (Å³)

378.952

avg. TD₁₀

390

Lattice Parameters

5.876

10.974

90.000

Topological Data

CS and VS

CS T1	1 4 8 16 22 29 41 51 60 70 78 88 96 104 112 120
VS T1	3.4.7.7.7_{3}.7_{3}
CS T2	1 4 8 18 22 36 40 56 60 74 78 90 94 106 110 122
VS T2	3.7_{2}.3.7_{2}.7_{2}.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_81L_2_1738_2D_bgbmin.cif
# energy = 0.767006
#FD = 21.11 T-atoms/1000 Angstroms^3

_cell_length_a           5.8763
_cell_length_b           5.8763
_cell_length_c           10.9743
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05322 0.26949 0.25508
O O_11_1 0.00000 0.00000 0.30668
O O_11_2 0.50000 0.00000 0.66027
O O_12_1 0.30826 0.32915 0.21232
O O_12_2 0.07369 0.70181 0.12556
Si Si2 0.25140 0.50000 0.08725
O O_22_1 0.39528 0.72655 0.04901

_iza_sc_Energy_eV_TO2 = 0.767006

_iza_sc_FrameworkDensity = 21.110919

_iza_sc_avgTD10 = 388.500

loop_
_iza_sc_CoordinationSequence
1 4 8 18 22 36 40 56 60 74 78 90 94 106 110 122 
1 4 8 16 22 29 41 51 60 70 78 88 96 104 112 120

loop_
_iza_sc_VertexSymbols
3.7_{2}.3.7_{2}.7_{2}.0
3.4.7.7.7_{3}.7_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.053221 0.269491 0.255082
EDGE 1 -0.053221 -0.269491 0.255082
EDGE 1 -0.053221 0.730509 0.255082
EDGE 1 0.251397 0.500000 0.087253
EDGE 1 -0.251397 0.500000 0.087253
ATOM 2 4 0.251397 0.500000 0.087253
EDGE 2 0.500000 0.748603 -0.087253
EDGE 2 0.053221 0.269491 0.255082
EDGE 2 -0.053221 0.730509 0.255082
EDGE 2 0.500000 0.251397 -0.087253

#MMJT_TO_anneal_parms 19 5.876279004 10.974330552 0.053221375 0.269491111 0.255082116 0.251396878 0.499999672 0.087252892 0.306681352 0.660273840 0.308256283 0.329154124 0.212324927 0.073689407 0.701806994 0.125557913 0.395283317 0.726548731 0.049006611 0.767005649
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 6 0
# 0 0 1
# 0 6 1
# 1 18 1

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81L_2_1738

CIF file

CGD file