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83L_2_199

Structure Data

Name

83L_2_199

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

12.548

UC volume (Å³)

1275.148

avg. TD₁₀

Lattice Parameters

11.482

9.672

90.000

Topological Data

CS and VS

CS T1	1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4
VS T1	3.4.3.0.3.0

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_199_1D_bgbmin.cif
# energy = 0.595664
#FD = 12.55 T-atoms/1000 Angstroms^3

_cell_length_a           11.4823
_cell_length_b           11.4823
_cell_length_c           9.6717
_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 0.13066 0.50000 0.15739
O O_11_1 0.50000 0.00000 0.12149
O O_11_2 0.19359 0.50144 0.00000
O O_12_1 0.12807 0.37224 0.25077
O O_12_2 -0.12259 0.37686 0.24983
Si Si2 0.00032 0.36939 0.34295
O O_22_1 0.50000 0.00000 0.37850
O O_22_2 -0.00216 0.30614 0.50000

_iza_sc_Energy_eV_TO2 = 0.595664

_iza_sc_FrameworkDensity = 12.547511

_iza_sc_avgTD10 = 42.000

loop_
_iza_sc_CoordinationSequence
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4

loop_
_iza_sc_VertexSymbols
3.4.3.0.3.0
3.4.3.0.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.130661 0.499999 0.157388
EDGE 1 -0.130661 0.500001 0.157388
EDGE 1 0.130661 0.499999 -0.157388
EDGE 1 0.000324 0.369393 0.342954
EDGE 1 -0.000324 0.630607 0.342954
ATOM 2 4 0.000324 0.369393 0.342954
EDGE 2 -0.000324 0.630607 0.342954
EDGE 2 0.000324 0.369393 0.657046
EDGE 2 0.130661 0.499999 0.157388
EDGE 2 -0.130661 0.500001 0.157388

#MMJT_TO_anneal_parms 20 11.482307668 9.671726905 0.130661271 0.499998867 0.157388216 0.000323933 0.369392685 0.342953580 0.121488738 0.193593446 0.501437900 0.128074055 0.372243561 0.250771048 -0.122586968 0.376862676 0.249828146 0.378497283 -0.002157497 0.306137119 0.595663915
# Graph Descriptor
# 83
# 2
# 0 0 
# 6
# 0 2 0
# 0 17 0
# 0 0 1
# 0 2 1
# 1 2 1
# 1 18 1

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83L_2_199

CIF file

CGD file