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14L_2_54778

Structure Data

Name

14L_2_54778

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

32.027

UC volume (Å³)

249.787

avg. TD₁₀

382

Lattice Parameters

6.448

14.366

5.732

90.000

151.938

90.000

Topological Data

CS and VS

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

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_54778_2D_bgbmin.cif
# energy = 0.481184
#FD = 32.03 T-atoms/1000 Angstroms^3

_cell_length_a           6.4480
_cell_length_b           14.3664
_cell_length_c           5.7319
_cell_angle_alpha        90.0000
_cell_angle_beta         151.9375
_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 0.49615 0.16946 0.49574
O O_11_1 0.99652 0.22449 0.99562
O O_12_1 0.50781 0.10285 0.74008
O O_12_2 0.48943 0.10247 1.25701
Si Si2 0.75050 0.00027 0.00047
O O_22_1 1.00000 0.00000 1.00000
O O_22_2 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.481184

_iza_sc_FrameworkDensity = 32.027320

_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 0.496153 0.169461 0.495742
EDGE 1 1.496153 0.169461 1.495742
EDGE 1 0.750500 0.000266 1.000469
EDGE 1 0.249500 -0.000266 -0.000469
EDGE 1 -0.503847 0.169461 -0.504258
ATOM 2 4 0.750500 0.000266 0.000469
EDGE 2 1.249500 -0.000266 -0.000469
EDGE 2 1.249500 -0.000266 0.999531
EDGE 2 0.496153 0.169461 -0.504258
EDGE 2 0.503847 -0.169461 -0.495742

#MMJT_TO_anneal_parms 19 6.447958411 14.366392066 5.731916964 2.651809070 0.496152792 0.169461361 0.495741660 0.750500185 0.000265714 0.000468903 0.996516153 0.224493948 0.995622604 0.507807758 0.102849265 0.740075060 0.489430244 0.102472427 1.257005798 0.481184120
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 12 1
# 1 15 1
# 1 16 1

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14L_2_54778

CIF file

CGD file