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4L_2_45

Structure Data

Name

4L_2_45

Type Code

n/a

Spacegroup

P 21

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

31.575

UC volume (Å³)

126.685

avg. TD₁₀

532

Lattice Parameters

10.130

2.842

22.261

90.000

168.601

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 34 48 60 72 84 96 108 120 132 144 156 168
VS T1	5.5.5.5.5_{2}.0
CS T2	1 4 12 24 34 44 56 68 80 92 104 116 128 140 152 164
VS T2	5.5.5.5.7.0

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_4L_2_45_2D_bgbmin.cif
# energy = 0.889397
#FD = 31.57 T-atoms/1000 Angstroms^3

_cell_length_a           10.1299
_cell_length_b           2.8424
_cell_length_c           22.2611
_cell_angle_alpha        90.0000
_cell_angle_beta         168.6007
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21'
_symmetry_Int_Tables_number 4

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11274 0.00000 0.21639
O O_11_1 -0.05068 0.49986 0.18006
O O_12_1 -0.29666 0.19546 -0.02523
O O_12_2 1.14105 0.30984 0.46998
Si Si2 0.40702 0.00557 0.13936
O O_22_1 -0.29821 0.25710 -0.15668

_iza_sc_Energy_eV_TO2 = 0.889397

_iza_sc_FrameworkDensity = 31.574920

_iza_sc_avgTD10 = 531.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 34 44 56 68 80 92 104 116 128 140 152 164 
1 4 12 24 34 48 60 72 84 96 108 120 132 144 156 168

loop_
_iza_sc_VertexSymbols
5.5.5.5.7.0
5.5.5.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.112739 0.000000 0.216391
EDGE 1 0.112739 1.000000 0.216391
EDGE 1 -0.407025 0.505567 -0.139359
EDGE 1 1.592975 -0.494433 0.860641
EDGE 1 0.112739 -1.000000 0.216391
ATOM 2 4 0.407025 0.005567 0.139359
EDGE 2 -0.407025 0.505567 -0.139359
EDGE 2 -0.112739 -0.500000 -0.216391
EDGE 2 1.887261 0.500000 0.783609
EDGE 2 -0.407025 -0.494433 -0.139359

#MMJT_TO_anneal_parms 21 10.129857796 2.842373007 22.261123733 2.942637522 0.112738795 0.216390771 0.407024540 0.005566768 0.139358783 -0.050675353 0.499855430 0.180060169 -0.296664849 0.195462476 -0.025230366 1.141053148 0.309843473 0.469980431 -0.298210680 0.257099229 -0.156677878 0.889397274
# Graph Descriptor
# 4
# 2
# 0 0 
# 4
# 0 1 0
# 0 9 1
# 0 20 1
# 1 9 1

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4L_2_45

CIF file

CGD file