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83L_2_491

Structure Data

Name

83L_2_491

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

19.660

UC volume (Å³)

813.857

avg. TD₁₀

137

Lattice Parameters

12.171

5.494

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_83L_2_491_1D_bgbmin.cif
# energy = 0.070535
#FD = 19.66 T-atoms/1000 Angstroms^3

_cell_length_a           12.1711
_cell_length_b           12.1711
_cell_length_c           5.4940
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07122 0.32805 0.24993
O O_11_1 0.08052 0.40066 0.00000
O O_11_2 0.08066 0.40058 0.50000
O O_12_1 0.16767 0.23734 0.25008
O O_12_2 0.26446 0.04553 0.24980
Si Si2 0.28550 0.17686 0.25004
O O_22_1 0.35077 0.21001 0.00000
O O_22_2 0.35092 0.20989 0.50000

_iza_sc_Energy_eV_TO2 = 0.070535

_iza_sc_FrameworkDensity = 19.659531

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.071220 0.328052 0.249927
EDGE 1 0.071220 0.328052 -0.249927
EDGE 1 0.071220 0.328052 0.750073
EDGE 1 0.285497 0.176861 0.250039
EDGE 1 -0.176861 0.285497 0.250039
ATOM 2 4 0.285497 0.176861 0.250039
EDGE 2 0.285497 0.176861 -0.250039
EDGE 2 0.285497 0.176861 0.749961
EDGE 2 0.071220 0.328052 0.249927
EDGE 2 0.328052 -0.071220 0.249927

#MMJT_TO_anneal_parms 22 12.171112274 5.493970085 0.071220198 0.328052152 0.249927494 0.285497496 0.176860767 0.250039068 0.080521544 0.400663681 0.080659433 0.400580803 0.167666284 0.237336864 0.250077917 0.264462575 0.045526393 0.249804882 0.350767356 0.210013499 0.350920585 0.209886832 0.070534924
# Graph Descriptor
# 83
# 2
# 0 0 
# 6
# 0 17 0
# 0 18 0
# 0 0 1
# 0 5 1
# 1 17 1
# 1 18 1

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83L_2_491

CIF file

CGD file