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14L_2_132392

Structure Data

Name

14L_2_132392

Type Code

cqb

Spacegroup

P 21/c

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

10.242

UC volume (Å³)

781.129

avg. TD₁₀

235

Lattice Parameters

13.074

9.049

24.538

90.000

164.392

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_132392_2D_bgbmin.cif
# energy = 0.775989
#FD = 10.24 T-atoms/1000 Angstroms^3

_cell_length_a           13.0741
_cell_length_b           9.0494
_cell_length_c           24.5379
_cell_angle_alpha        90.0000
_cell_angle_beta         164.3915
_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 0.41705 0.09173 0.00571
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 -0.11774 0.07868 0.24972
O O_12_2 1.12968 -0.04822 0.86961
O O_12_3 0.24680 0.27152 0.38200
Si Si2 0.12236 0.09960 0.31446
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.775989

_iza_sc_FrameworkDensity = 10.241602

_iza_sc_avgTD10 = 234.000

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

loop_
_iza_sc_VertexSymbols
3.5.3.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.417046 0.091734 0.005712
EDGE 1 0.582954 -0.091734 -0.005712
EDGE 1 1.122361 0.099595 0.314457
EDGE 1 -0.122361 -0.099595 -0.314457
EDGE 1 0.122361 0.400405 -0.185543
ATOM 2 4 0.122361 0.099595 0.314457
EDGE 2 0.877639 -0.099595 0.685543
EDGE 2 -0.582954 0.091734 0.005712
EDGE 2 -0.417046 -0.091734 -0.005712
EDGE 2 0.417046 0.408266 0.505712

#MMJT_TO_anneal_parms 19 13.074142403 9.049358865 24.537881199 2.869172613 0.417046453 0.091733988 0.005712387 0.122361285 0.099595016 0.314456724 -0.117740512 0.078676224 0.249717002 1.129676094 -0.048224640 0.869606581 0.246804251 0.271515458 0.381995217 0.775988559
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 3 1
# 0 9 1
# 0 19 1
# 1 13 1

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14L_2_132392

CIF file

CGD file