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57L_2_41407

Structure Data

Name

57L_2_41407

Type Code

cqc

Spacegroup

P b c m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

16.274

UC volume (Å³)

983.174

avg. TD₁₀

218

Lattice Parameters

5.015

16.247

12.066

90.000

Topological Data

CS and VS

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

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_41407_2D_bgbmin.cif
# energy = 0.615232
#FD = 16.27 T-atoms/1000 Angstroms^3

_cell_length_a           5.0154
_cell_length_b           16.2471
_cell_length_c           12.0656
_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 0.15816 0.07979 0.00219
O O_11_1 0.00000 0.50000 0.00000
O O_12_1 0.26396 0.45613 0.11597
O O_12_2 0.13320 0.61613 0.03667
O O_12_3 0.37296 0.07645 0.10239
Si Si2 0.31423 0.55833 0.12469
O O_22_1 0.24452 0.58710 0.25000

_iza_sc_Energy_eV_TO2 = 0.615232

_iza_sc_FrameworkDensity = 16.273911

_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 0.158159 0.079790 0.002187
EDGE 1 -0.158159 -0.079790 -0.002187
EDGE 1 0.314226 -0.058333 -0.124689
EDGE 1 -0.314226 0.058333 0.124689
EDGE 1 0.685774 0.058333 0.124689
ATOM 2 4 0.314226 0.558333 0.124689
EDGE 2 0.314226 0.558333 0.375311
EDGE 2 0.158159 0.420210 -0.002187
EDGE 2 -0.158159 0.579790 0.002187
EDGE 2 0.841841 0.579790 0.002187

#MMJT_TO_anneal_parms 20 5.015356972 16.247132421 12.065615705 0.158158808 0.079790114 0.002187014 0.314225826 0.558332850 0.124688968 0.263959245 0.456126384 0.115967857 0.133203565 0.616131928 0.036670050 0.372955919 0.076448644 0.102389452 0.244517129 0.587098321 0.615232492
# Graph Descriptor
# 57
# 2
# 0 0 
# 5
# 0 9 0
# 0 7 1
# 0 19 1
# 0 21 1
# 1 15 1

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57L_2_41407

CIF file

CGD file