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14L_2_58648

Structure Data

Name

14L_2_58648

Type Code

sql

Spacegroup

P 21/c

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

32.011

UC volume (Å³)

249.912

avg. TD₁₀

222

Lattice Parameters

12.475

11.204

10.629

90.000

170.315

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_14L_2_58648_2D_bgbmin.cif
# energy = 0.994773
#FD = 32.01 T-atoms/1000 Angstroms^3

_cell_length_a           12.4747
_cell_length_b           11.2043
_cell_length_c           10.6289
_cell_angle_alpha        90.0000
_cell_angle_beta         170.3155
_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 0.39223 0.24176 0.19670
O O_11_1 1.14836 0.22999 1.06003
O O_12_1 0.09907 0.13188 0.76625
O O_12_2 0.47652 0.12222 -0.25249
Si Si2 0.75410 0.00149 0.00032
O O_22_1 -0.04439 0.00031 -0.91779

_iza_sc_Energy_eV_TO2 = 0.994773

_iza_sc_FrameworkDensity = 32.011070

_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 
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
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.392226 0.241761 0.196696
EDGE 1 1.392226 0.241761 1.196696
EDGE 1 0.245903 -0.001490 -0.000320
EDGE 1 0.754097 0.498510 0.500320
EDGE 1 -0.607774 0.241761 -0.803304
ATOM 2 4 0.754097 0.001490 0.000320
EDGE 2 1.754097 0.001490 1.000320
EDGE 2 0.607774 -0.241761 -0.196696
EDGE 2 0.392226 0.258239 -0.303304
EDGE 2 -0.245903 0.001490 -0.999680

#MMJT_TO_anneal_parms 22 12.474749664 11.204308950 10.628946498 2.972567019 0.392225595 0.241760801 0.196695798 0.754096919 0.001490076 0.000319930 1.148357347 0.229987104 1.060028736 0.099072144 0.131876446 0.766254556 0.476515568 0.122220394 -0.252486761 -0.044389361 0.000308975 -0.917786636 0.994772656
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 4 0
# 0 12 1
# 0 18 1
# 1 4 1

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14L_2_58648

CIF file

CGD file