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2L_2_361739

Structure Data

Name

2L_2_361739

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

3.085

UC volume (Å³)

1296.769

avg. TD₁₀

222

Lattice Parameters

5.240

93.076

46.246

176.594

104.571

75.524

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_2L_2_361739_2D_bgbmin.cif
# energy = 0.104902
#FD = 3.08 T-atoms/1000 Angstroms^3

_cell_length_a           5.2399
_cell_length_b           93.0765
_cell_length_c           46.2456
_cell_angle_alpha        176.5936
_cell_angle_beta         104.5712
_cell_angle_gamma        75.5243
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29704 0.01394 0.04907
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 1.00000 1.00000
O O_12_1 0.34022 0.27641 0.59367
O O_12_2 0.34062 -0.22373 0.59338
Si Si2 0.29722 0.51383 0.04887
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.104902

_iza_sc_FrameworkDensity = 3.084620

_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 0.297040 0.013935 0.049072
EDGE 1 -0.297040 -0.013935 -0.049072
EDGE 1 0.702960 -0.013935 -0.049072
EDGE 1 0.297221 0.513829 1.048865
EDGE 1 0.297221 -0.486171 -0.951135
ATOM 2 4 0.297221 0.513829 0.048865
EDGE 2 -0.297221 0.486171 -0.048865
EDGE 2 0.702779 0.486171 -0.048865
EDGE 2 0.297040 0.013935 -0.950928
EDGE 2 0.297040 1.013935 1.049072

#MMJT_TO_anneal_parms 18 5.239903980 93.076462649 46.245608679 3.082140382 1.825111235 1.318147371 0.297039701 0.013935323 0.049072317 0.297221061 0.513829210 0.048865118 0.340224417 0.276412963 0.593670300 0.340616890 -0.223729081 0.593377327 0.104902108
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 1 1
# 0 8 1
# 1 12 1
# 1 21 1

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2L_2_361739

CIF file

CGD file