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151_2_4407954 Dupes Run TOTOPOL

Structure Data

Name

151_2_4407954

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

27.820

UC volume (Å³)

431.352

avg. TD₁₀

1066

Lattice Parameters

6.629

11.334

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677
VS T1	4.4.6_{2}.8.6_{2}.8

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 1.011

data_151_2_4407954_bgbmin.cif
# energy = 0.643171
#FD = 27.82 T-atoms/1000 Angstroms^3

_cell_length_a           6.6292
_cell_length_b           6.6292
_cell_length_c           11.3339
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30029 0.25625 0.73663
O O_11_1 0.07429 0.14859 0.66667
O O_12_1 0.22720 0.34379 0.85777
O O_12_2 0.30258 0.30254 0.26327
O O_12_3 0.45138 0.47738 0.64317
Si Si2 0.24995 0.35212 0.00000
O O_22_1 0.28301 0.14151 1.00000

_iza_sc_Energy_eV_TO2 = 0.643171

_iza_sc_FrameworkDensity = 27.819848

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 19 6.629155184 11.333903019 0.300291143 0.256249555 0.736628290 0.249946752 0.352123692 0.000000522 0.148589275 0.227196396 0.343790499 0.857773114 0.302578564 0.302536213 0.263272125 0.451382802 0.477382933 0.643165588 0.141507012 0.643170832
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 20 0
# 0 1 1
# 0 9 1
# 0 17 1
# 1 23 1