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10L_2_1165

Structure Data

Name

10L_2_1165

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

8.412

UC volume (Å³)

951.027

avg. TD₁₀

Lattice Parameters

19.076

18.151

2.774

90.000

97.983

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_10L_2_1165_1D_bgbmin.cif
# energy = 0.096575
#FD = 8.41 T-atoms/1000 Angstroms^3

_cell_length_a           19.0761
_cell_length_b           18.1505
_cell_length_c           2.7736
_cell_angle_alpha        90.0000
_cell_angle_beta         97.9831
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32601 0.08900 0.56197
O O_11_1 0.36423 0.11634 1.09847
O O_11_2 0.32410 0.00000 0.56002
O O_12_1 0.24525 0.11912 0.48473
Si Si2 0.16449 0.08899 0.40765
O O_22_1 0.12630 0.11633 -0.12884
O O_22_2 0.16641 0.00000 0.40964

_iza_sc_Energy_eV_TO2 = 0.096575

_iza_sc_FrameworkDensity = 8.412085

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.326015 0.088996 0.561970
EDGE 1 0.326015 0.088996 1.561970
EDGE 1 0.326015 -0.088996 0.561970
EDGE 1 0.164494 0.088994 0.407646
EDGE 1 0.326015 0.088996 -0.438030
ATOM 2 4 0.164494 0.088994 0.407646
EDGE 2 0.164494 0.088994 1.407646
EDGE 2 0.164494 -0.088994 0.407646
EDGE 2 0.326015 0.088996 0.561970
EDGE 2 0.164494 0.088994 -0.592354

#MMJT_TO_anneal_parms 23 19.076065081 18.150523122 2.773560582 1.710128229 0.326014539 0.088995583 0.561969518 0.164494405 0.088994191 0.407646061 0.364231777 0.116340616 1.098473040 0.324099816 0.560017043 0.245246475 0.119118594 0.484733643 0.126297991 0.116332051 -0.128836610 0.166414821 0.409643972 0.096575328
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 1 0
# 0 21 0
# 0 0 1
# 1 1 1
# 1 21 1

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10L_2_1165

CIF file

CGD file