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11L_2_79609

Structure Data

Name

11L_2_79609

Type Code

sql

Spacegroup

P 21/m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

32.289

UC volume (Å³)

185.823

avg. TD₁₀

222

Lattice Parameters

4.896

16.253

4.013

90.000

144.409

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_11L_2_79609_2D_bgbmin.cif
# energy = 0.596332
#FD = 32.29 T-atoms/1000 Angstroms^3

_cell_length_a           4.8955
_cell_length_b           16.2528
_cell_length_c           4.0129
_cell_angle_alpha        90.0000
_cell_angle_beta         144.4093
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01468 0.09744 0.45270
O O_11_1 0.51825 0.09513 0.75671
O O_11_2 1.00000 0.00000 0.50000
O O_12_1 0.01166 0.16853 0.76076
Si Si2 0.99999 0.25000 0.00001
O O_22_1 0.49426 0.25000 -0.30030

_iza_sc_Energy_eV_TO2 = 0.596332

_iza_sc_FrameworkDensity = 32.288802

_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 0.014680 0.097440 0.452698
EDGE 1 1.014680 0.097440 1.452698
EDGE 1 -0.014680 -0.097440 0.547302
EDGE 1 -0.000012 0.250000 1.000005
EDGE 1 -0.985320 0.097440 -0.547302
ATOM 2 4 0.999988 0.250000 0.000005
EDGE 2 1.999988 0.250000 1.000005
EDGE 2 1.014680 0.097440 -0.547302
EDGE 2 -0.000012 0.250000 -0.999995
EDGE 2 1.014680 0.402560 -0.547302

#MMJT_TO_anneal_parms 17 4.895468857 16.252813831 4.012912526 2.520416908 0.014679915 0.097439795 0.452697607 0.999988311 0.000005239 0.518250059 0.095127251 0.756707426 0.011656743 0.168532558 0.760762159 0.494262165 -0.300296374 0.596332025
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 10 0
# 0 7 1
# 1 4 1

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11L_2_79609

CIF file

CGD file