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53L_2_3188

Structure Data

Name

53L_2_3188

Type Code

n/a

Spacegroup

P m n a

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

31.497

UC volume (Å³)

380.986

avg. TD₁₀

406

Lattice Parameters

6.621

7.928

7.258

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 25 35 45 53 62 70 78 86 94 102 110 118
VS T1	4.5.4.6.5.6
CS T2	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T2	4.4.5.0.6.6

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_3188_2D_bgbmin.cif
# energy = 0.725139
#FD = 31.50 T-atoms/1000 Angstroms^3

_cell_length_a           6.6208
_cell_length_b           7.9280
_cell_length_c           7.2583
_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 0.22481 0.31443 0.03086
O O_11_1 0.25000 0.30568 0.25000
O O_11_2 0.31688 0.50000 0.00000
O O_11_3 0.00000 0.33736 -0.02528
O O_12_1 0.29157 -0.14613 0.09197
Si Si2 0.25000 0.00000 0.25000
O O_22_1 0.50000 0.07203 0.27755

_iza_sc_Energy_eV_TO2 = 0.725139

_iza_sc_FrameworkDensity = 31.497219

_iza_sc_avgTD10 = 405.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 25 35 45 53 62 70 78 86 94 102 110 118 
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.6
4.4.5.0.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.224812 0.314430 0.030863
EDGE 1 0.275188 0.314430 0.469137
EDGE 1 0.224812 0.685570 -0.030863
EDGE 1 -0.224812 0.314430 0.030863
EDGE 1 0.250000 -0.000000 -0.250000
ATOM 2 4 0.250000 0.000000 0.250000
EDGE 2 0.750000 0.000000 0.250000
EDGE 2 0.224812 -0.314430 -0.030863
EDGE 2 -0.250000 0.000000 0.250000
EDGE 2 0.275188 -0.314430 0.530863

#MMJT_TO_anneal_parms 16 6.620817915 7.928021547 7.258260753 0.224811996 0.314429651 0.030862752 0.000000011 0.305681179 0.316876289 0.337361638 -0.025282990 0.291568461 -0.146134461 0.091967324 0.072027557 0.277545991 0.725139396
# Graph Descriptor
# 53
# 2
# 0 1 
# 5
# 0 3 0
# 0 7 0
# 0 21 0
# 0 6 1
# 1 15 1

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53L_2_3188

CIF file

CGD file