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12L_1_105

Structure Data

Name

12L_1_105

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

13.933

UC volume (Å³)

574.164

avg. TD₁₀

303

Lattice Parameters

5.244

9.083

12.351

90.000

102.577

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_105_2D_bgbmin.cif
# energy = 0.009789
#FD = 13.93 T-atoms/1000 Angstroms^3

_cell_length_a           5.2437
_cell_length_b           9.0831
_cell_length_c           12.3513
_cell_angle_alpha        90.0000
_cell_angle_beta         102.5770
_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 0.06881 0.16675 0.13401
O O_11_1 0.00000 0.16701 1.00000
O O_11_2 0.13232 0.00000 0.17865
O O_11_3 0.32156 0.27030 0.17894

_iza_sc_Energy_eV_TO2 = 0.009789

_iza_sc_FrameworkDensity = 13.933263

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.068811 0.166749 0.134014
EDGE 1 -0.068811 0.166749 -0.134014
EDGE 1 0.068811 -0.166749 0.134014
EDGE 1 0.568811 0.333251 0.134014
EDGE 1 -0.431189 0.333251 0.134014

#MMJT_TO_anneal_parms 13 5.243683031 9.083126452 12.351327025 1.790305941 0.068810652 0.166748864 0.134014001 0.167009647 0.132315915 0.178651269 0.321564343 0.270302775 0.178938505 0.009789432
# Graph Descriptor
# 12
# 1
# 0 
# 3
# 0 3 0
# 0 18 0
# 0 21 0

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12L_1_105

CIF file

CGD file