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57L_2_28670

Structure Data

Name

57L_2_28670

Type Code

cqc

Spacegroup

P b c m

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

11.674

UC volume (Å³)

1370.534

avg. TD₁₀

218

Lattice Parameters

5.010

13.458

20.326

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_28670_2D_bgbmin.cif
# energy = 0.640399
#FD = 11.67 T-atoms/1000 Angstroms^3

_cell_length_a           5.0102
_cell_length_b           13.4582
_cell_length_c           20.3258
_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 0.31295 0.36861 0.00000
O O_11_1 0.26294 0.25000 0.00000
O O_12_1 0.24276 0.42991 0.07279
O O_12_2 -0.13447 0.59619 0.06618
O O_12_3 0.62248 1.11382 0.01917
Si Si2 0.15603 0.54526 0.05537
O O_22_1 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.640399

_iza_sc_FrameworkDensity = 11.674357

_iza_sc_avgTD10 = 217.500

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

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.312945 0.368606 0.000003
EDGE 1 0.312945 0.131394 -0.000003
EDGE 1 0.156031 0.545264 0.055368
EDGE 1 -0.156031 0.454736 -0.055368
EDGE 1 0.843969 0.454736 -0.055368
ATOM 2 4 0.156031 0.545264 0.055368
EDGE 2 -0.156031 0.454736 -0.055368
EDGE 2 0.312945 0.368606 0.000003
EDGE 2 -0.312945 0.631394 -0.000003
EDGE 2 0.687055 0.631394 -0.000003

#MMJT_TO_anneal_parms 19 5.010156274 13.458240643 20.325790777 0.312945475 0.368605769 0.000002629 0.156031321 0.545264485 0.055367904 0.262936393 0.242758615 0.429909757 0.072790793 -0.134471061 0.596185789 0.066180719 0.622480606 1.113824147 0.019175000 0.640399077
# Graph Descriptor
# 57
# 2
# 0 0 
# 5
# 0 7 0
# 0 0 1
# 0 10 1
# 0 13 1
# 1 10 1

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57L_2_28670

CIF file

CGD file