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14L_2_131767

Structure Data

Name

14L_2_131767

Type Code

cqb

Spacegroup

P 21/c

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

7.559

UC volume (Å³)

1058.402

avg. TD₁₀

235

Lattice Parameters

17.139

9.133

7.097

90.000

72.303

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64
VS T1	3.5.3.5.0.0
CS T2	1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63
VS T2	3.5.5.5.0.0

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_14L_2_131767_2D_bgbmin.cif
# energy = 0.757344
#FD = 7.56 T-atoms/1000 Angstroms^3

_cell_length_a           17.1393
_cell_length_b           9.1335
_cell_length_c           7.0970
_cell_angle_alpha        90.0000
_cell_angle_beta         72.3029
_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 0.49932 0.09686 0.19028
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.41252 0.08981 0.39216
O O_12_2 0.58355 0.03099 0.23447
O O_12_3 0.49909 0.23282 0.62513
Si Si2 0.43503 0.10359 0.60338
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.757344

_iza_sc_FrameworkDensity = 7.558552

_iza_sc_avgTD10 = 234.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63 
1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.5.3.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.499324 0.096859 0.190279
EDGE 1 0.500676 -0.096859 -0.190279
EDGE 1 0.435026 0.103585 0.603382
EDGE 1 0.564974 -0.103585 0.396618
EDGE 1 0.435026 0.396415 0.103382
ATOM 2 4 0.435026 0.103585 0.603382
EDGE 2 0.564974 -0.103585 0.396618
EDGE 2 0.499324 0.096859 0.190279
EDGE 2 0.500676 -0.096859 0.809721
EDGE 2 0.499324 0.403141 0.690279

#MMJT_TO_anneal_parms 19 17.139343737 9.133523942 7.096972524 1.261924218 0.499323891 0.096858808 0.190278872 0.435026089 0.103585357 0.603381638 0.412523434 0.089814974 0.392163266 0.583546304 0.030986420 0.234466414 0.499088935 0.232822842 0.625127427 0.757343929
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 13 1
# 0 19 1
# 1 13 1

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14L_2_131767

CIF file

CGD file