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59L_1_2

Structure Data

Name

59L_1_2

Type Code

n/a

Spacegroup

P m m n

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

12.962

UC volume (Å³)

617.178

avg. TD₁₀

222

Lattice Parameters

10.184

5.473

11.073

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_59L_1_2_2D_bgbmin.cif
# energy = 0.066402
#FD = 12.96 T-atoms/1000 Angstroms^3

_cell_length_a           10.1844
_cell_length_b           5.4728
_cell_length_c           11.0730
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14848 0.25001 0.11210
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.17053 0.00000 0.19034
O O_11_3 0.17056 0.50000 0.19035
O O_11_4 0.00000 0.25003 0.05932

_iza_sc_Energy_eV_TO2 = 0.066402

_iza_sc_FrameworkDensity = 12.962203

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.148480 0.250015 0.112100
EDGE 1 0.351520 0.249985 -0.112100
EDGE 1 0.148480 -0.250015 0.112100
EDGE 1 0.148480 0.749985 0.112100
EDGE 1 -0.148480 0.250015 0.112100

#MMJT_TO_anneal_parms 12 10.184360576 5.472846581 11.072970396 0.148479921 0.250014654 0.112100458 0.170531512 0.190336281 0.170558899 0.190352851 0.250034351 0.059321006 0.066402133
# Graph Descriptor
# 59
# 1
# 0 
# 4
# 0 13 0
# 0 23 0
# 0 24 0
# 0 25 0

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59L_1_2

CIF file

CGD file