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147L_2_6043

Structure Data

Name

147L_2_6043

Type Code

kgm

Spacegroup

147

P -3

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

10.267

UC volume (Å³)

1168.810

avg. TD₁₀

250

Lattice Parameters

10.270

12.796

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_147L_2_6043_2D_bgbmin.cif
# energy = 0.701875
#FD = 10.27 T-atoms/1000 Angstroms^3

_cell_length_a           10.2699
_cell_length_b           10.2699
_cell_length_c           12.7962
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3'
_symmetry_Int_Tables_number 147

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24935 0.47650 0.07742
O O_11_1 0.16451 0.57435 0.09775
O O_12_1 0.13264 0.32365 0.14233
O O_12_2 -0.13280 0.27865 0.03205
Si Si2 0.00000 0.23327 0.04388
O O_22_1 0.06740 0.20021 -0.06519

_iza_sc_Energy_eV_TO2 = 0.701875

_iza_sc_FrameworkDensity = 10.266807

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.249348 0.476501 0.077416
EDGE 1 0.523499 0.772847 0.077416
EDGE 1 0.000002 0.233273 0.043882
EDGE 1 0.233273 0.233270 -0.043882
EDGE 1 0.227153 0.750652 0.077416
ATOM 2 4 0.000002 0.233273 0.043882
EDGE 2 0.233273 0.233270 -0.043882
EDGE 2 0.249348 0.476501 0.077416
EDGE 2 -0.227153 0.249348 -0.077416
EDGE 2 -0.233270 0.000002 -0.043882

#MMJT_TO_anneal_parms 20 10.269914893 12.796214401 0.249347848 0.476500891 0.077416032 0.000002400 0.233272655 0.043882235 0.164511222 0.574345979 0.097754775 0.132641066 0.323651924 0.142329915 -0.132803631 0.278645005 0.032053993 0.067398421 0.200208234 -0.065191817 0.701874708
# Graph Descriptor
# 147
# 2
# 0 0 
# 4
# 0 3 0
# 0 0 1
# 0 15 1
# 1 15 1

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147L_2_6043

CIF file

CGD file