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155-2_1_1575 Dupes Run TOTOPOL

Structure Data

Name

155-2_1_1575

Type Code

n/a

Spacegroup

155

R 3 2

Energy (eV/TO₂)

1.18

FD (T/1000 Å³)

31.451

UC volume (Å³)

190.772

avg. TD₁₀

1170

Lattice Parameters

5.827

80.640

Topological Data

CS and VS

CS T1	1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

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 1.007

data_155-2_1_1575_bgbmin.cif
# energy = 1.183942
#FD = 31.45 T-atoms/1000 Angstroms^3

_cell_length_a           5.8275
_cell_length_b           5.8275
_cell_length_c           5.8275
_cell_angle_alpha        80.6401
_cell_angle_beta         80.6401
_cell_angle_gamma        80.6401
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.71895 0.78111 0.21889
O O_11_1 0.69277 0.50000 0.30723
O O_11_2 0.38091 0.61909 0.00000
O O_11_3 0.50000 0.91942 0.08058
O O_11_4 0.81246 0.18754 0.00000

_iza_sc_Energy_eV_TO2 = 1.183942

_iza_sc_FrameworkDensity = 31.450540

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 9 5.827542233 1.407434962 0.718946330 0.781111280 0.218888700 0.307230532 0.619089609 0.080575209 0.187535924 1.183941732
# Graph Descriptor
# 155-2
# 1
# 0 
# 4
# 0 42 0
# 0 44 0
# 0 62 0
# 0 66 0