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57L_2_28455

Structure Data

Name

57L_2_28455

Type Code

cqc

Spacegroup

P b c m

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

13.557

UC volume (Å³)

1180.162

avg. TD₁₀

218

Lattice Parameters

18.444

5.078

12.600

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T2	3.4.3.6.0.0

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_57L_2_28455_2D_bgbmin.cif
# energy = 0.503827
#FD = 13.56 T-atoms/1000 Angstroms^3

_cell_length_a           18.4444
_cell_length_b           5.0780
_cell_length_c           12.6004
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24203 0.05554 0.06018
O O_11_1 0.18295 0.25000 0.00000
O O_12_1 0.25688 0.25252 0.15230
O O_12_2 0.21602 -0.22517 0.11675
O O_12_3 0.31265 0.50272 0.02218
Si Si2 0.27967 0.55122 0.14091
O O_22_1 0.32796 0.62228 0.25000

_iza_sc_Energy_eV_TO2 = 0.503827

_iza_sc_FrameworkDensity = 13.557390

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.242025 0.055545 0.060185
EDGE 1 0.242025 0.444455 -0.060185
EDGE 1 0.279671 0.551223 0.140907
EDGE 1 0.279671 -0.448777 0.140907
EDGE 1 0.279671 -0.051223 -0.140907
ATOM 2 4 0.279671 0.551223 0.140907
EDGE 2 0.279671 0.551223 0.359093
EDGE 2 0.242025 0.055545 0.060185
EDGE 2 0.242025 1.055545 0.060185
EDGE 2 0.242025 0.444455 -0.060185

#MMJT_TO_anneal_parms 21 18.444408788 5.078031246 12.600383705 0.242025342 0.055544650 0.060184751 0.279670559 0.551222750 0.140906837 0.182946856 0.256881156 0.252515773 0.152299370 0.216015306 -0.225170908 0.116754637 0.312651601 0.502722286 0.022184523 0.327964316 0.622276878 0.503827243
# Graph Descriptor
# 57
# 2
# 0 0 
# 5
# 0 7 0
# 0 0 1
# 0 2 1
# 0 7 1
# 1 15 1

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57L_2_28455

CIF file

CGD file