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14L_2_116748

Structure Data

Name

14L_2_116748

Type Code

cqb

Spacegroup

P 21/c

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

14.404

UC volume (Å³)

555.385

avg. TD₁₀

235

Lattice Parameters

8.665

9.063

18.557

90.000

157.598

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64
VS T1	3.5.3.5.0.0
CS T2	1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63
VS T2	3.5.5.5.0.0

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_14L_2_116748_2D_bgbmin.cif
# energy = 0.752963
#FD = 14.40 T-atoms/1000 Angstroms^3

_cell_length_a           8.6651
_cell_length_b           9.0629
_cell_length_c           18.5570
_cell_angle_alpha        90.0000
_cell_angle_beta         157.5978
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36967 0.09898 0.18968
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.49414 0.07847 0.33324
O O_12_2 0.73594 0.04562 0.29096
O O_12_3 0.23315 0.22977 0.62794
Si Si2 0.98953 0.09279 0.56079
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.752963

_iza_sc_FrameworkDensity = 14.404265

_iza_sc_avgTD10 = 234.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63 
1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.5.3.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.369671 0.098984 0.189683
EDGE 1 -0.369671 -0.098984 -0.189683
EDGE 1 0.989530 0.092793 0.560789
EDGE 1 1.010470 -0.092793 0.439211
EDGE 1 -0.010470 0.407207 0.060789
ATOM 2 4 0.989530 0.092793 0.560789
EDGE 2 1.010470 -0.092793 0.439211
EDGE 2 0.369671 0.098984 0.189683
EDGE 2 1.630329 -0.098984 0.810317
EDGE 2 1.369671 0.401016 0.689683

#MMJT_TO_anneal_parms 19 8.665148556 9.062942074 18.557033703 2.750601016 0.369671456 0.098984232 0.189683372 0.989529752 0.092792642 0.560789052 0.494135234 0.078465306 0.333242839 0.735936356 0.045617312 0.290961069 0.233150388 0.229770692 0.627936556 0.752963302
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 16 1
# 0 23 1
# 1 16 1

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14L_2_116748

CIF file

CGD file