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12L_2_115360

Structure Data

Name

12L_2_115360

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

16.164

UC volume (Å³)

742.413

avg. TD₁₀

221

Lattice Parameters

6.417

30.026

5.401

90.000

45.519

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	3.3.6.6.0.0

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_115360_2D_bgbmin.cif
# energy = 0.699304
#FD = 16.16 T-atoms/1000 Angstroms^3

_cell_length_a           6.4165
_cell_length_b           30.0257
_cell_length_c           5.4010
_cell_angle_alpha        90.0000
_cell_angle_beta         45.5185
_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 0.03909 0.14243 0.69709
O O_11_1 0.00000 0.10796 0.50000
O O_11_2 0.00000 0.11900 1.00000
O O_12_1 0.38231 0.14670 0.34741
O O_12_2 0.18731 0.18811 0.15123
Si Si2 0.50000 0.17027 1.00000

_iza_sc_Energy_eV_TO2 = 0.699304

_iza_sc_FrameworkDensity = 16.163566

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.039095 0.142428 0.697088
EDGE 1 -0.039095 0.142428 0.302912
EDGE 1 -0.039095 0.142428 1.302912
EDGE 1 0.500000 0.170271 0.000000
EDGE 1 -0.500000 0.170271 1.000000
ATOM 2 4 0.500000 0.170271 1.000000
EDGE 2 0.039095 0.142428 1.697088
EDGE 2 -0.039095 0.142428 1.302912
EDGE 2 0.960905 0.142428 0.302912
EDGE 2 1.039095 0.142428 0.697088

#MMJT_TO_anneal_parms 16 6.416502182 30.025700428 5.400979958 0.794448152 0.039094936 0.142428314 0.697088066 0.170270640 0.107961810 0.118999944 0.382310544 0.146703415 0.347409011 0.187307303 0.188114267 0.151231754 0.699303970
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 5 0
# 0 2 1
# 0 5 1

Viewer

12L_2_115360

CIF file

CGD file