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12L_1_129

Structure Data

Name

12L_1_129

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

10.932

UC volume (Å³)

731.822

avg. TD₁₀

312

Lattice Parameters

5.406

8.630

15.706

90.000

92.856

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_129_2D_bgbmin.cif
# energy = 0.041615
#FD = 10.93 T-atoms/1000 Angstroms^3

_cell_length_a           5.4059
_cell_length_b           8.6298
_cell_length_c           15.7064
_cell_angle_alpha        90.0000
_cell_angle_beta         92.8563
_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 0.26405 0.18720 0.09709
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.26401 0.00000 0.09686
O O_11_3 0.52084 0.24999 0.14394

_iza_sc_Energy_eV_TO2 = 0.041615

_iza_sc_FrameworkDensity = 10.931662

_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 0.264053 0.187202 0.097094
EDGE 1 0.235947 0.312798 -0.097094
EDGE 1 0.264053 -0.187202 0.097094
EDGE 1 0.764053 0.312798 0.097094
EDGE 1 -0.235947 0.312798 0.097094

#MMJT_TO_anneal_parms 12 5.405860644 8.629816943 15.706420961 1.620647343 0.264053389 0.187201621 0.097094010 0.264007914 0.096862470 0.520836601 0.249993906 0.143937896 0.041615369
# Graph Descriptor
# 12
# 1
# 0 
# 3
# 0 15 0
# 0 18 0
# 0 21 0

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12L_1_129

CIF file

CGD file