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147L_2_4459

Structure Data

Name

147L_2_4459

Type Code

kgm

Spacegroup

147

P -3

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

9.756

UC volume (Å³)

1230.014

avg. TD₁₀

250

Lattice Parameters

9.454

15.892

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_4459_2D_bgbmin.cif
# energy = 0.318743
#FD = 9.76 T-atoms/1000 Angstroms^3

_cell_length_a           9.4537
_cell_length_b           9.4537
_cell_length_c           15.8919
_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 0.48861 0.31694 0.09428
O O_11_1 0.51390 0.16661 0.12702
O O_12_1 0.30992 0.31352 0.11316
O O_12_2 0.20193 0.47942 0.00575
Si Si2 0.18439 0.30508 0.03255
O O_22_1 0.20351 0.21134 -0.05029

_iza_sc_Energy_eV_TO2 = 0.318743

_iza_sc_FrameworkDensity = 9.755973

_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 0.488605 0.316940 0.094281
EDGE 1 0.683060 0.171666 0.094281
EDGE 1 0.184395 0.305080 0.032551
EDGE 1 0.305080 0.120685 -0.032551
EDGE 1 0.828334 0.511395 0.094281
ATOM 2 4 0.184395 0.305080 0.032551
EDGE 2 0.305080 0.120685 -0.032551
EDGE 2 0.488605 0.316940 0.094281
EDGE 2 0.171666 0.488605 -0.094281
EDGE 2 -0.120685 0.184395 -0.032551

#MMJT_TO_anneal_parms 20 9.453704121 15.891906164 0.488605177 0.316939645 0.094280775 0.184394823 0.305079802 0.032551409 0.513898274 0.166612340 0.127015710 0.309920083 0.313523187 0.113162530 0.201925877 0.479423389 0.005751123 0.203506410 0.211337763 -0.050287383 0.318742868
# Graph Descriptor
# 147
# 2
# 0 0 
# 4
# 0 2 0
# 0 0 1
# 0 15 1
# 1 15 1

Viewer

147L_2_4459

CIF file

CGD file