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81L_2_4937

Structure Data

Name

81L_2_4937

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

10.063

UC volume (Å³)

794.985

avg. TD₁₀

194

Lattice Parameters

7.532

14.014

90.000

Topological Data

CS and VS

CS T1	1 4 6 10 15 13 26 25 21 42 33 29 58 41 37 74
VS T1	3.4.3.4.5.5_{2}
CS T2	1 4 7 7 12 21 19 24 33 27 36 45 35 48 57 43
VS T2	3.12_{16}.4.12_{8}.4.12_{8}

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_4937_2D_bgbmin.cif
# energy = 0.426168
#FD = 10.06 T-atoms/1000 Angstroms^3

_cell_length_a           7.5319
_cell_length_b           7.5319
_cell_length_c           14.0136
_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 0.20195 0.00026 0.10084
O O_11_1 0.00000 0.00000 0.08445
O O_12_1 0.19136 0.19130 0.15692
O O_12_2 -0.19155 -0.18216 0.84573
O O_12_3 0.00146 0.31248 0.00071
Si Si2 0.00149 0.29912 0.11875
O O_22_1 0.50000 0.00000 0.83832

_iza_sc_Energy_eV_TO2 = 0.426168

_iza_sc_FrameworkDensity = 10.063059

_iza_sc_avgTD10 = 193.500

loop_
_iza_sc_CoordinationSequence
1 4 6 10 15 13 26 25 21 42 33 29 58 41 37 74 
1 4 7 7 12 21 19 24 33 27 36 45 35 48 57 43

loop_
_iza_sc_VertexSymbols
3.4.3.4.5.5_{2}
3.12_{16}.4.12_{8}.4.12_{8}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.201952 0.000261 0.100835
EDGE 1 -0.201952 -0.000261 0.100835
EDGE 1 0.001488 0.299123 0.118747
EDGE 1 -0.001488 -0.299123 0.118747
EDGE 1 0.299123 -0.001488 -0.118747
ATOM 2 4 0.001488 0.299123 0.118747
EDGE 2 -0.001488 0.700877 0.118747
EDGE 2 0.201952 0.000261 0.100835
EDGE 2 -0.201952 -0.000261 0.100835
EDGE 2 -0.000261 0.201952 -0.100835

#MMJT_TO_anneal_parms 19 7.531902067 14.013629724 0.201951608 0.000260535 0.100835256 0.001487863 0.299123218 0.118746922 0.084445925 0.191362131 0.191298990 0.156922445 -0.191548195 -0.182161129 0.845727124 0.001462977 0.312475267 0.000709723 0.838316995 0.426168458
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 3 1
# 0 15 1
# 1 6 1

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81L_2_4937

CIF file

CGD file