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53L_2_235

Structure Data

Name

53L_2_235

Type Code

n/a

Spacegroup

P m n a

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

1.497

UC volume (Å³)

10687.463

avg. TD₁₀

136

Lattice Parameters

44.796

2.980

80.055

90.000

Topological Data

CS and VS

CS T1	1 4 9 13 16 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.5.4.5_{2}.4.0
CS T2	1 4 9 12 12 14 16 16 16 16 16 16 16 16 16 16
VS T2	4.4.4.5_{3}.5.0

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_53L_2_235_1D_bgbmin.cif
# energy = 0.680923
#FD = 1.50 T-atoms/1000 Angstroms^3

_cell_length_a           44.7961
_cell_length_b           2.9802
_cell_length_c           80.0551
_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 0.09416 0.50916 0.02050
O O_11_1 0.10839 0.00884 0.02686
O O_11_2 0.09744 0.50000 0.00000
O O_12_1 0.05829 0.52708 0.02698
Si Si2 0.03369 0.78086 0.01521
O O_22_1 0.02641 0.50000 0.00000
O O_22_2 0.05058 1.00000 0.00000
O O_22_3 0.00000 0.94224 0.02224

_iza_sc_Energy_eV_TO2 = 0.680923

_iza_sc_FrameworkDensity = 1.497068

_iza_sc_avgTD10 = 135.500

loop_
_iza_sc_CoordinationSequence
1 4 9 13 16 16 16 16 16 16 16 16 16 16 16 16 
1 4 9 12 12 14 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.4.0
4.4.4.5_{3}.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.094161 0.509160 0.020500
EDGE 1 0.094161 1.509160 0.020500
EDGE 1 0.094161 0.490840 -0.020500
EDGE 1 0.033693 0.780859 0.015206
EDGE 1 0.094161 -0.490840 0.020500
ATOM 2 4 0.033693 0.780859 0.015206
EDGE 2 0.033693 0.219141 -0.015206
EDGE 2 0.033693 1.219141 -0.015206
EDGE 2 -0.033693 0.780859 0.015206
EDGE 2 0.094161 0.509160 0.020500

#MMJT_TO_anneal_parms 20 44.796097969 2.980226074 80.055121770 0.094160887 0.509159821 0.020499866 0.033693260 0.780859487 0.015206373 0.108386847 0.008843321 0.026860536 0.097440251 0.058292090 0.527075632 0.026981735 0.026408034 0.050583513 0.942242491 0.022240866 0.680923459
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 1 0
# 0 7 0
# 0 0 1
# 1 7 1
# 1 8 1
# 1 21 1

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53L_2_235

CIF file

CGD file