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12L_2_340

Structure Data

Name

12L_2_340

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

31.479

UC volume (Å³)

508.273

avg. TD₁₀

638

Lattice Parameters

6.904

27.210

2.999

90.000

115.567

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 54 70 86 102 118 134 150 166 182 198 214
VS T1	4.5.4.8_{2}.5.0
CS T2	1 4 10 21 37 54 70 86 102 118 134 150 166 182 198 214
VS T2	4.5_{2}.4.8_{2}.8_{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_12L_2_340_2D_bgbmin.cif
# energy = 0.604879
#FD = 31.48 T-atoms/1000 Angstroms^3

_cell_length_a           6.9037
_cell_length_b           27.2105
_cell_length_c           2.9994
_cell_angle_alpha        90.0000
_cell_angle_beta         115.5674
_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 0.24229 0.16318 0.23394
O O_11_1 0.29766 0.18769 0.78811
O O_11_2 0.00000 0.17236 1.00000
O O_12_1 0.26810 0.10415 1.26484
Si Si2 0.25082 0.05205 0.98319
O O_22_1 0.00000 0.05396 0.50000
O O_22_2 0.50000 0.04887 1.00000
O O_22_3 0.24419 0.00000 1.25225

_iza_sc_Energy_eV_TO2 = 0.604879

_iza_sc_FrameworkDensity = 31.479331

_iza_sc_avgTD10 = 636.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 54 70 86 102 118 134 150 166 182 198 214 
1 4 10 21 37 54 70 86 102 118 134 150 166 182 198 214

loop_
_iza_sc_VertexSymbols
4.5.4.8_{2}.5.0
4.5_{2}.4.8_{2}.8_{3}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.242294 0.163182 0.233942
EDGE 1 0.242294 0.163182 1.233942
EDGE 1 -0.242294 0.163182 -0.233942
EDGE 1 0.250818 0.052053 -0.016807
EDGE 1 0.242294 0.163182 -0.766058
ATOM 2 4 0.250818 0.052053 0.983193
EDGE 2 -0.250818 0.052053 0.016807
EDGE 2 0.749182 0.052053 1.016807
EDGE 2 0.250818 -0.052053 0.983193
EDGE 2 0.242294 0.163182 1.233942

#MMJT_TO_anneal_parms 21 6.903723402 27.210472600 2.999375563 2.017031792 0.242294054 0.163182414 0.233942075 0.250818489 0.052052502 0.983192710 0.297658865 0.187686605 0.788108150 0.172363289 0.268098030 0.104148160 1.264838711 0.053963279 0.048865340 0.244193036 1.252253488 0.604878880
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 1 0
# 0 3 0
# 0 2 1
# 1 4 1
# 1 8 1
# 1 18 1

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12L_2_340

CIF file

CGD file