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174L_2_93

Structure Data

Name

174L_2_93

Type Code

n/a

Spacegroup

174

P -6

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

2.085

UC volume (Å³)

5755.850

avg. TD₁₀

227

Lattice Parameters

10.773

57.271

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 14 20 26 29 33 39 43 46 52 58 60 63
VS T1	3.4.4.12.4.12

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_174L_2_93_2D_bgbmin.cif
# energy = 0.061917
#FD = 2.08 T-atoms/1000 Angstroms^3

_cell_length_a           10.7726
_cell_length_b           10.7726
_cell_length_c           57.2714
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6'
_symmetry_Int_Tables_number 174

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57928 0.15856 0.02808
O O_11_1 0.74795 0.25204 0.03549
O O_11_2 0.57125 0.14251 0.00000
O O_12_1 0.50006 0.00002 0.04009
Si Si2 0.42066 0.57921 0.02808
O O_22_1 0.25198 0.50408 0.03549
O O_22_2 0.42862 0.57117 0.00000

_iza_sc_Energy_eV_TO2 = 0.061917

_iza_sc_FrameworkDensity = 2.084841

_iza_sc_avgTD10 = 226.000

loop_
_iza_sc_CoordinationSequence
1 4 7 10 14 20 26 29 33 39 43 46 52 58 60 63 
1 4 7 10 14 20 26 29 33 39 43 46 52 58 60 63

loop_
_iza_sc_VertexSymbols
3.4.4.12.4.12
3.4.4.12.4.12

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.579279 0.158561 0.028083
EDGE 1 0.841439 0.420718 0.028083
EDGE 1 0.579279 0.158561 -0.028083
EDGE 1 0.420792 -0.158550 0.028084
EDGE 1 0.579282 0.420721 0.028083
ATOM 2 4 0.420658 0.579208 0.028084
EDGE 2 0.420792 0.841450 0.028084
EDGE 2 0.420658 0.579208 -0.028084
EDGE 2 0.579282 0.420721 0.028083
EDGE 2 0.158550 0.579342 0.028084

#MMJT_TO_anneal_parms 21 10.772587803 57.271380240 0.579278691 0.158560955 0.028082582 0.420657823 0.579207748 0.028084192 0.747946392 0.252043962 0.035485258 0.571253543 0.142513837 0.500064470 0.000018978 0.040088836 0.251978140 0.504076929 0.035486463 0.428621655 0.571169822 0.061917331
# Graph Descriptor
# 174
# 2
# 0 0 
# 5
# 0 2 0
# 0 7 0
# 0 2 1
# 1 3 1
# 1 7 1

Viewer

174L_2_93

CIF file

CGD file