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83L_2_490

Structure Data

Name

83L_2_490

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

13.985

UC volume (Å³)

1144.097

avg. TD₁₀

Lattice Parameters

14.434

5.491

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_490_1D_bgbmin.cif
# energy = 0.081272
#FD = 13.98 T-atoms/1000 Angstroms^3

_cell_length_a           14.4345
_cell_length_b           14.4345
_cell_length_c           5.4911
_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 0.00000 0.34611 0.25001
O O_11_1 -0.01204 0.28550 0.00000
O O_11_2 -0.01205 0.28550 0.50000
O O_12_1 0.10225 0.39246 0.25003
O O_12_2 0.07626 0.57251 0.24999
Si Si2 0.15369 0.49224 0.25001
O O_22_1 0.21484 0.50120 0.00000
O O_22_2 0.21484 0.50122 0.50000

_iza_sc_Energy_eV_TO2 = 0.081272

_iza_sc_FrameworkDensity = 13.984774

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.346113 0.250008
EDGE 1 0.000000 0.346113 -0.250008
EDGE 1 0.000000 0.346113 0.749992
EDGE 1 0.153687 0.492242 0.250009
EDGE 1 -0.153687 0.507758 0.250009
ATOM 2 4 0.153687 0.492242 0.250009
EDGE 2 0.153687 0.492242 -0.250009
EDGE 2 0.153687 0.492242 0.749991
EDGE 2 0.000000 0.346113 0.250008
EDGE 2 -0.000000 0.653887 0.250008

#MMJT_TO_anneal_parms 22 14.434472257 5.491142441 0.000000006 0.346113063 0.250007977 0.153686714 0.492242180 0.250009219 -0.012039936 0.285502551 -0.012050189 0.285495440 0.102247139 0.392457021 0.250025580 0.076259057 0.572509704 0.249993884 0.214837738 0.501203621 0.214837341 0.501222792 0.081272476
# Graph Descriptor
# 83
# 2
# 0 0 
# 6
# 0 17 0
# 0 18 0
# 0 0 1
# 0 2 1
# 1 17 1
# 1 18 1

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83L_2_490

CIF file

CGD file