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12L_1_41

Structure Data

Name

12L_1_41

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.449

UC volume (Å³)

433.631

avg. TD₁₀

303

Lattice Parameters

5.290

17.893

5.290

90.000

60.000

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_41_2D_bgbmin.cif
# energy = 0.010191
#FD = 18.45 T-atoms/1000 Angstroms^3

_cell_length_a           5.2899
_cell_length_b           17.8935
_cell_length_c           5.2899
_cell_angle_alpha        90.0000
_cell_angle_beta         59.9999
_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 0.16667 0.09029 0.16666
O O_11_1 0.00000 0.12062 1.00000
O O_11_2 0.00000 0.12062 0.50000
O O_11_3 0.50000 0.12062 1.00000
O O_11_4 0.16669 0.00000 0.16665

_iza_sc_Energy_eV_TO2 = 0.010191

_iza_sc_FrameworkDensity = 18.448910

_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 0.166671 0.090286 0.166663
EDGE 1 -0.166671 0.090286 -0.166663
EDGE 1 -0.166671 0.090286 0.833337
EDGE 1 0.833329 0.090286 -0.166663
EDGE 1 0.166671 -0.090286 0.166663

#MMJT_TO_anneal_parms 12 5.289898498 17.893513267 5.289882440 1.047196200 0.166671323 0.090285567 0.166662515 0.120617188 0.120617580 0.120624236 0.166687768 0.166649804 0.010191311
# Graph Descriptor
# 12
# 1
# 0 
# 4
# 0 3 0
# 0 4 0
# 0 6 0
# 0 18 0

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12L_1_41

CIF file

CGD file