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11L_2_60219

Structure Data

Name

11L_2_60219

Type Code

cqc

Spacegroup

P 21/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

19.879

UC volume (Å³)

402.434

avg. TD₁₀

218

Lattice Parameters

9.178

11.790

5.015

90.000

47.874

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T2	3.6.4.6.0.0

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_60219_2D_bgbmin.cif
# energy = 0.616074
#FD = 19.88 T-atoms/1000 Angstroms^3

_cell_length_a           9.1777
_cell_length_b           11.7895
_cell_length_c           5.0148
_cell_angle_alpha        90.0000
_cell_angle_beta         47.8740
_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 0.69050 0.00336 0.42404
O O_11_1 0.50000 0.00000 0.50000
O O_12_1 0.59361 0.12132 0.64947
O O_12_2 0.78026 -0.02933 1.02225
O O_12_3 0.69154 -0.09943 0.63685
Si Si2 0.34931 0.12340 0.00001
O O_22_1 0.27043 0.25000 0.02750

_iza_sc_Energy_eV_TO2 = 0.616074

_iza_sc_FrameworkDensity = 19.878970

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.690502 0.003365 0.424036
EDGE 1 0.309498 -0.003365 0.575964
EDGE 1 0.349309 0.123397 1.000013
EDGE 1 0.650691 -0.123397 -0.000013
EDGE 1 0.650691 -0.123397 0.999987
ATOM 2 4 0.349309 0.123397 0.000013
EDGE 2 0.349309 0.376603 0.000013
EDGE 2 0.690502 0.003365 -0.575964
EDGE 2 0.309498 -0.003365 -0.424036
EDGE 2 0.309498 -0.003365 0.575964

#MMJT_TO_anneal_parms 21 9.177727439 11.789536981 5.014785463 0.835559520 0.690502333 0.003364660 0.424036011 0.349309356 0.123397279 0.000012696 0.593605721 0.121316776 0.649470089 0.780263334 -0.029332238 1.022245158 0.691542084 -0.099425035 0.636847575 0.270431451 0.027500811 0.616074080
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 13 0
# 0 1 1
# 0 12 1
# 0 13 1
# 1 18 1

Viewer

11L_2_60219

CIF file

CGD file