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12L_2_149244

Structure Data

Name

12L_2_149244

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

1.629

UC volume (Å³)

4912.257

avg. TD₁₀

Lattice Parameters

31.736

88.329

2.804

90.000

38.684

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_12L_2_149244_1D_bgbmin.cif
# energy = 0.153714
#FD = 1.63 T-atoms/1000 Angstroms^3

_cell_length_a           31.7357
_cell_length_b           88.3290
_cell_length_c           2.8037
_cell_angle_alpha        90.0000
_cell_angle_beta         38.6841
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.02542 1.00000
O O_11_1 0.50000 0.03525 0.50000
O O_12_1 0.43333 0.01497 0.58909
Si Si2 0.38682 0.00000 0.00000
O O_22_1 0.34305 0.00000 0.88681

_iza_sc_Energy_eV_TO2 = 0.153714

_iza_sc_FrameworkDensity = 1.628592

_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 0.500000 0.025417 1.000000
EDGE 1 0.500000 0.025417 2.000000
EDGE 1 0.613176 0.000000 -0.000000
EDGE 1 0.500000 0.025417 0.000000
EDGE 1 0.386824 0.000000 2.000000
ATOM 2 4 0.386824 0.000000 0.000000
EDGE 2 0.386824 0.000000 1.000000
EDGE 2 0.500000 0.025417 -1.000000
EDGE 2 0.386824 0.000000 -1.000000
EDGE 2 0.500000 -0.025417 -1.000000

#MMJT_TO_anneal_parms 13 31.735678997 88.328992265 2.803682201 0.675164449 0.025416919 0.386824241 0.000000365 0.035247450 0.433328112 0.014972679 0.589087162 0.343046328 0.886811630 0.153714444
# Graph Descriptor
# 12
# 2
# 6 16 
# 3
# 0 1 0
# 0 6 1
# 1 1 1

Viewer

12L_2_149244

CIF file

CGD file