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12L_1_130

Structure Data

Name

12L_1_130

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

18.801

UC volume (Å³)

425.514

avg. TD₁₀

312

Lattice Parameters

18.244

8.630

9.530

90.000

163.524

90.000

Topological Data

CS and VS

CS T1	1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88
VS T1	4.6_{3}.4.6_{3}.6.6_{4}

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_1_130_2D_bgbmin.cif
# energy = 0.041623
#FD = 18.80 T-atoms/1000 Angstroms^3

_cell_length_a           18.2435
_cell_length_b           8.6297
_cell_length_c           9.5300
_cell_angle_alpha        90.0000
_cell_angle_beta         163.5244
_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 0.33450 0.18720 0.00203
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.33220 0.00000 -0.00218
O O_11_3 0.62632 0.24896 0.50509

_iza_sc_Energy_eV_TO2 = 0.041623

_iza_sc_FrameworkDensity = 18.800781

_iza_sc_avgTD10 = 311.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{3}.6.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.334501 0.187201 0.002028
EDGE 1 0.165499 0.312799 -0.002028
EDGE 1 0.334501 -0.187201 0.002028
EDGE 1 0.834501 0.312799 1.002028
EDGE 1 -0.165499 0.312799 -0.997972

#MMJT_TO_anneal_parms 12 18.243541414 8.629688007 9.529983366 2.854038665 0.334500616 0.187201399 0.002028053 0.332197562 -0.002182512 0.626322502 0.248964951 0.505093867 0.041623068
# Graph Descriptor
# 12
# 1
# 0 
# 3
# 0 15 0
# 0 18 0
# 0 22 0

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12L_1_130

CIF file

CGD file