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151_2_3899326 Dupes Run TOTOPOL

Structure Data

Name

151_2_3899326

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.608

UC volume (Å³)

530.774

avg. TD₁₀

959

Lattice Parameters

11.402

4.714

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589
VS T1	4.6.4.6.6.8_{7}

Topological Spheres data

D_i	D_f	D_sf
4.95	4.89	1.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3899326_bgbmin.cif
# energy = 0.221254
#FD = 22.61 T-atoms/1000 Angstroms^3

_cell_length_a           11.4020
_cell_length_b           11.4020
_cell_length_c           4.7143
_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 0.42041 0.33093 0.94942
O O_11_1 0.51442 0.48558 0.83333
O O_11_2 0.50602 0.25301 1.00000
O O_12_1 0.34447 0.25958 0.68786
O O_12_2 0.30504 0.30706 0.19432
Si Si2 0.22931 0.23498 0.49737
O O_22_1 0.15056 0.30112 0.66667
O O_22_2 0.13943 0.06972 0.50000

_iza_sc_Energy_eV_TO2 = 0.221254

_iza_sc_FrameworkDensity = 22.608470

_iza_sc_avgTD10 = 958.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589 
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{7}
4.6.4.6.6.8_{7}

#MMJT_TO_anneal_parms 18 11.401995730 4.714305236 0.420412021 0.330930806 0.949424185 0.229311438 0.234975248 0.497369998 0.485578593 0.253011059 0.344471538 0.259579202 0.687862717 0.305038181 0.307060183 0.194317109 0.301123035 0.069715493 0.221253559
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 18 0
# 0 25 0
# 0 0 1
# 0 1 1
# 1 20 1
# 1 24 1