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14L_2_57211

Structure Data

Name

14L_2_57211

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

32.084

UC volume (Å³)

249.342

avg. TD₁₀

382

Lattice Parameters

6.426

14.377

5.707

90.000

151.781

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_14L_2_57211_2D_bgbmin.cif
# energy = 0.481433
#FD = 32.08 T-atoms/1000 Angstroms^3

_cell_length_a           6.4262
_cell_length_b           14.3774
_cell_length_c           5.7075
_cell_angle_alpha        90.0000
_cell_angle_beta         151.7812
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00829 0.16948 0.00892
O O_11_1 0.50881 0.22468 0.50996
O O_12_1 -0.00433 0.10318 0.76250
O O_12_2 0.01167 0.10219 0.24412
Si Si2 0.75225 0.00082 0.50229
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.481433

_iza_sc_FrameworkDensity = 32.084279

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.008290 0.169482 0.008921
EDGE 1 1.008290 0.169482 1.008921
EDGE 1 -0.247752 0.000822 -0.497705
EDGE 1 0.247752 -0.000822 0.497705
EDGE 1 -0.991710 0.169482 -0.991079
ATOM 2 4 0.752248 0.000822 0.502295
EDGE 2 0.247752 -0.000822 -0.502295
EDGE 2 0.247752 -0.000822 0.497705
EDGE 2 1.008290 0.169482 1.008921
EDGE 2 0.991710 -0.169482 0.991079

#MMJT_TO_anneal_parms 19 6.426221058 14.377437028 5.707510192 2.649082009 0.008290008 0.169482328 0.008920506 0.752248022 0.000821645 0.502294687 0.508805037 0.224681940 0.509958437 -0.004332384 0.103184130 0.762495271 0.011671028 0.102188072 0.244116907 0.481433274
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 4 0
# 0 8 1
# 0 13 1
# 1 12 1
# 1 13 1

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14L_2_57211

CIF file

CGD file