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54L_2_131730

Structure Data

Name

54L_2_131730

Type Code

cqb

Spacegroup

P c c a

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

13.332

UC volume (Å³)

1200.149

avg. TD₁₀

235

Lattice Parameters

6.928

20.350

8.512

90.000

Topological Data

CS and VS

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

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_54L_2_131730_2D_bgbmin.cif
# energy = 0.570854
#FD = 13.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.9282
_cell_length_b           20.3504
_cell_length_c           8.5122
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.22465 0.09796
O O_11_1 0.00000 0.17329 0.25000
O O_12_1 0.14303 0.29260 0.10532
O O_12_2 0.21343 0.24432 0.34735
O O_12_3 0.57199 0.20454 0.41753
Si Si2 0.33022 0.26424 0.19263
O O_22_1 0.50000 0.31537 0.25000

_iza_sc_Energy_eV_TO2 = 0.570854

_iza_sc_FrameworkDensity = 13.331759

_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 0.000000 0.224652 0.097960
EDGE 1 -0.000000 0.224652 0.402040
EDGE 1 0.330220 0.264245 0.192631
EDGE 1 -0.330220 0.264245 0.307369
EDGE 1 -0.169780 0.264245 -0.192631
ATOM 2 4 0.330220 0.264245 0.192631
EDGE 2 0.669780 0.264245 0.307369
EDGE 2 0.000000 0.224652 0.097960
EDGE 2 -0.000000 0.224652 0.402040
EDGE 2 0.500000 0.224652 -0.097960

#MMJT_TO_anneal_parms 20 6.928187014 20.350401008 8.512163192 0.000000075 0.224652053 0.097960113 0.330219770 0.264244704 0.192631110 0.173288471 0.143025847 0.292596379 0.105319076 0.213426509 0.244324761 0.347351964 0.571994671 0.204536413 0.417529366 0.315369786 0.570853658
# Graph Descriptor
# 54
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 3 1
# 0 19 1
# 1 4 1

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54L_2_131730

CIF file

CGD file