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10L_2_1171

Structure Data

Name

10L_2_1171

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

18.729

UC volume (Å³)

427.153

avg. TD₁₀

137

Lattice Parameters

12.843

11.167

2.978

90.000

89.951

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 12 14 16 16 16 16 16 16 16 16 16 16
VS T1	4.5.4.5.4.5
CS T2	1 4 9 14 16 16 16 16 16 16 16 16 16 16 16 16
VS T2	4.5.4.5.4.0

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_1171_1D_bgbmin.cif
# energy = 0.586233
#FD = 18.73 T-atoms/1000 Angstroms^3

_cell_length_a           12.8429
_cell_length_b           11.1674
_cell_length_c           2.9783
_cell_angle_alpha        90.0000
_cell_angle_beta         89.9512
_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 0.30819 0.14553 0.03552
O O_11_1 0.36114 0.18549 0.53523
O O_11_2 0.30313 0.00000 0.03258
O O_12_1 0.18855 0.19877 0.04339
Si Si2 0.09176 0.13590 0.30888
O O_22_1 0.00000 0.10918 1.00000
O O_22_2 0.00000 0.22388 0.50000
O O_22_3 0.12228 0.00000 0.49352

_iza_sc_Energy_eV_TO2 = 0.586233

_iza_sc_FrameworkDensity = 18.728841

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 9 14 16 16 16 16 16 16 16 16 16 16 16 16 
1 4 9 12 12 14 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.0
4.5.4.5.4.5

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.308193 0.145527 0.035517
EDGE 1 0.308193 0.145527 1.035517
EDGE 1 0.308193 -0.145527 0.035517
EDGE 1 0.091759 0.135898 0.308883
EDGE 1 0.308193 0.145527 -0.964483
ATOM 2 4 0.091759 0.135898 0.308883
EDGE 2 -0.091759 0.135898 -0.308883
EDGE 2 -0.091759 0.135898 0.691117
EDGE 2 0.091759 -0.135898 0.308883
EDGE 2 0.308193 0.145527 0.035517

#MMJT_TO_anneal_parms 22 12.842948007 11.167420125 2.978253574 1.569945034 0.308193184 0.145526936 0.035517164 0.091758609 0.135898270 0.308883288 0.361143523 0.185486004 0.535226480 0.303125680 0.032581139 0.188553332 0.198767881 0.043388410 0.109183556 0.223878091 0.122280970 0.493517203 0.586232609
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 21 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 21 1

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10L_2_1171

CIF file

CGD file