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100L_2_1210

Structure Data

Name

100L_2_1210

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

22.119

UC volume (Å³)

542.521

avg. TD₁₀

109

Lattice Parameters

13.944

2.790

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_100L_2_1210_1D_bgbmin.cif
# energy = 0.101713
#FD = 22.12 T-atoms/1000 Angstroms^3

_cell_length_a           13.9441
_cell_length_b           13.9441
_cell_length_c           2.7902
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 b m'
_symmetry_Int_Tables_number 100

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07040 0.27401 0.00000
O O_11_1 0.05960 0.21252 0.50000
O O_11_2 0.17506 0.32494 0.00006
O O_12_1 0.35729 0.01033 0.00003
Si Si2 0.37488 0.12512 0.00003
O O_22_1 0.33078 0.16922 -0.50013

_iza_sc_Energy_eV_TO2 = 0.101713

_iza_sc_FrameworkDensity = 22.118758

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.070398 0.274012 0.000000
EDGE 1 0.070398 0.274012 1.000000
EDGE 1 0.225988 0.429602 0.000000
EDGE 1 -0.125123 0.374877 0.000029
EDGE 1 0.070398 0.274012 -1.000000
ATOM 2 4 0.374877 0.125123 0.000029
EDGE 2 0.374877 0.125123 1.000029
EDGE 2 0.274012 -0.070398 0.000000
EDGE 2 0.374877 0.125123 -0.999971
EDGE 2 0.570398 0.225988 0.000000

#MMJT_TO_anneal_parms 16 13.944076727 2.790236293 0.070398089 0.274012117 0.125122752 0.000028796 0.059602383 0.212524330 0.499998137 0.324939570 0.000060237 0.357294089 0.010328306 0.000028482 0.169221109 -0.500130063 0.101712770
# Graph Descriptor
# 100
# 2
# 0 4 
# 4
# 0 1 0
# 0 36 0
# 0 12 1
# 1 1 1

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100L_2_1210

CIF file

CGD file