Viewer

12L_2_4972

Structure Data

Name

12L_2_4972

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

32.725

UC volume (Å³)

488.931

avg. TD₁₀

676

Lattice Parameters

6.624

27.852

2.865

90.000

112.319

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 59 76 92 108 124 140 156 172 188 204 220
VS T1	4.6_{2}.4.8_{2}.6.6
CS T2	1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220
VS T2	4.6_{3}.4.8_{2}.8_{3}.10_{2}

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_4972_2D_bgbmin.cif
# energy = 0.856153
#FD = 32.73 T-atoms/1000 Angstroms^3

_cell_length_a           6.6240
_cell_length_b           27.8517
_cell_length_c           2.8648
_cell_angle_alpha        90.0000
_cell_angle_beta         112.3189
_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 0.23815 0.16270 1.00000
O O_11_1 0.32026 0.18677 1.57768
O O_11_2 0.00000 0.17056 1.00000
O O_12_1 0.26757 0.10594 0.87221
Si Si2 0.24706 0.05372 0.50891
O O_22_1 0.00000 0.05324 1.00000
O O_22_2 0.50000 0.04870 0.50000
O O_22_3 0.24450 0.00000 0.74673

_iza_sc_Energy_eV_TO2 = 0.856153

_iza_sc_FrameworkDensity = 32.725124

_iza_sc_avgTD10 = 675.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 59 76 92 108 124 140 156 172 188 204 220 
1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.6.6
4.6_{3}.4.8_{2}.8_{3}.10_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.238153 0.162700 1.000000
EDGE 1 0.238153 0.162700 2.000000
EDGE 1 -0.238153 0.162700 1.000000
EDGE 1 0.247059 0.053723 0.508912
EDGE 1 0.238153 0.162700 -0.000000
ATOM 2 4 0.247059 0.053723 0.508912
EDGE 2 -0.247059 0.053723 -0.508912
EDGE 2 0.752941 0.053723 0.491088
EDGE 2 0.247059 -0.053723 0.508912
EDGE 2 0.238153 0.162700 1.000000

#MMJT_TO_anneal_parms 21 6.623951875 27.851669036 2.864764281 1.960334682 0.238153466 0.162699737 0.999999750 0.247059489 0.053722800 0.508911898 0.320255706 0.186767999 1.577678320 0.170562657 0.267565969 0.105935072 0.872207303 0.053238221 0.048697418 0.244504270 0.746730087 0.856153330
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 1 0
# 0 5 0
# 0 0 1
# 1 3 1
# 1 7 1
# 1 18 1

Viewer

12L_2_4972

CIF file

CGD file