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57L_2_10675

Structure Data

Name

57L_2_10675

Type Code

n/a

Spacegroup

P b c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.071

UC volume (Å³)

937.234

avg. TD₁₀

303

Lattice Parameters

19.337

5.290

9.162

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_10675_2D_bgbmin.cif
# energy = 0.009981
#FD = 17.07 T-atoms/1000 Angstroms^3

_cell_length_a           19.3373
_cell_length_b           5.2899
_cell_length_c           9.1623
_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 0.17524 0.50000 0.08333
O O_11_1 0.14717 0.25000 0.00000
O O_11_2 0.14717 0.75000 0.00000
O O_11_3 0.14717 0.50000 0.25000
O O_12_1 0.25849 0.50000 0.08334
Si Si2 0.34174 0.50000 0.08333
O O_22_1 0.36981 0.25000 0.00000
O O_22_2 0.36981 0.75000 0.00000
O O_22_3 0.36981 0.49999 0.25000

_iza_sc_Energy_eV_TO2 = 0.009981

_iza_sc_FrameworkDensity = 17.071412

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.175243 0.500002 0.083333
EDGE 1 0.175243 -0.000002 -0.083333
EDGE 1 0.175243 0.999998 -0.083333
EDGE 1 0.175243 0.500002 0.416667
EDGE 1 0.341743 0.499998 0.083333
ATOM 2 4 0.341743 0.499998 0.083333
EDGE 2 0.341743 0.000002 -0.083333
EDGE 2 0.341743 1.000002 -0.083333
EDGE 2 0.341743 0.499998 0.416667
EDGE 2 0.175243 0.500002 0.083333

#MMJT_TO_anneal_parms 20 19.337255128 5.289933702 9.162320430 0.175243244 0.500001633 0.083332966 0.341742647 0.499998014 0.083332932 0.147174002 0.147174529 0.147172618 0.500002477 0.258492652 0.499999053 0.083336651 0.369810731 0.369811791 0.369813699 0.499993847 0.009981466
# Graph Descriptor
# 57
# 2
# 0 0 
# 7
# 0 7 0
# 0 8 0
# 0 15 0
# 0 0 1
# 1 7 1
# 1 8 1
# 1 15 1

Viewer

57L_2_10675

CIF file

CGD file