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151_2_1451411 Dupes Run TOTOPOL

Structure Data

Name

151_2_1451411

Type Code

qua

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

25.480

UC volume (Å³)

470.960

avg. TD₁₀

1232

Lattice Parameters

4.955

22.149

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714
VS T1	6.6.6_{2}.6_{2}.8_{7}.8_{7}

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 1.009

data_151_2_1451411_bgbmin.cif
# energy = 0.200261
#FD = 25.48 T-atoms/1000 Angstroms^3

_cell_length_a           4.9551
_cell_length_b           4.9551
_cell_length_c           22.1487
_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 0.17537 0.35073 0.28880
O O_11_1 0.24085 0.12043 1.00000
O O_11_2 0.41389 0.58611 0.33333
O O_12_1 0.32415 0.16209 0.26056
O O_12_2 0.45305 0.53260 0.57185
Si Si2 0.20937 0.30427 0.79085
O O_22_1 0.00000 0.00001 0.16667
O O_22_2 0.49462 0.50538 0.83333

_iza_sc_Energy_eV_TO2 = 0.200261

_iza_sc_FrameworkDensity = 25.479720

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714 
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 18 4.955119811 22.148669585 0.175367812 0.350733877 0.288801410 0.209369862 0.304274685 0.790851849 0.120425389 0.586105099 0.324145782 0.162086520 0.260560931 0.453054093 0.532598570 0.571847972 0.000005150 0.505376684 0.200260960
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 15 0
# 0 17 0
# 0 24 1
# 0 27 1
# 1 16 1
# 1 18 1