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53L_2_2374

Structure Data

Name

53L_2_2374

Type Code

n/a

Spacegroup

P m n a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

10.838

UC volume (Å³)

1476.250

avg. TD₁₀

303

Lattice Parameters

31.424

5.208

9.020

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_53L_2_2374_2D_bgbmin.cif
# energy = 0.009832
#FD = 10.84 T-atoms/1000 Angstroms^3

_cell_length_a           31.4245
_cell_length_b           5.2084
_cell_length_c           9.0196
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05139 0.05327 0.16511
O O_11_1 0.06980 1.00000 0.00000
O O_11_2 0.00000 0.05230 0.16066
O O_12_1 0.06798 0.33040 0.22324
O O_12_2 0.06791 -0.16956 0.27674
Si Si2 0.44862 0.55307 0.16518
O O_22_1 0.43024 0.50000 0.00000
O O_22_2 0.50000 0.55138 0.16091

_iza_sc_Energy_eV_TO2 = 0.009832

_iza_sc_FrameworkDensity = 10.838188

_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 0.051389 0.053271 0.165112
EDGE 1 0.051389 -0.053271 -0.165112
EDGE 1 -0.051389 0.053271 0.165112
EDGE 1 0.051382 0.553075 0.334819
EDGE 1 0.051382 -0.446925 0.334819
ATOM 2 4 0.448618 0.553075 0.165181
EDGE 2 0.448618 0.446925 -0.165181
EDGE 2 0.551382 0.553075 0.165181
EDGE 2 0.448611 0.053271 0.334888
EDGE 2 0.448611 1.053271 0.334888

#MMJT_TO_anneal_parms 21 31.424545035 5.208404613 9.019648332 0.051389285 0.053270994 0.165111951 0.448617913 0.553074777 0.165180768 0.069797781 0.052295734 0.160659406 0.067977779 0.330395508 0.223243201 0.067905249 -0.169560848 0.276744131 0.430240925 0.551377863 0.160908598 0.009831868
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 6 0
# 0 21 0
# 0 3 1
# 0 5 1
# 1 7 1
# 1 24 1

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53L_2_2374

CIF file

CGD file