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151_2_3603316 Dupes Run TOTOPOL

Structure Data

Name

151_2_3603316

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

32.375

UC volume (Å³)

370.660

avg. TD₁₀

1416

Lattice Parameters

5.589

13.700

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870
VS T1	4.8.4.8.8_{2}.9_{9}

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_3603316_bgbmin.cif
# energy = 0.923308
#FD = 32.37 T-atoms/1000 Angstroms^3

_cell_length_a           5.5893
_cell_length_b           5.5893
_cell_length_c           13.7003
_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 0.26393 0.21483 0.34539
O O_11_1 0.59802 0.40198 0.33333
O O_12_1 0.17334 0.22296 0.07865
O O_12_2 0.21014 0.26360 0.57988
O O_12_3 0.19401 0.41668 0.92026
Si Si2 0.24441 0.23219 0.84716
O O_22_1 0.57664 0.42336 0.83333

_iza_sc_Energy_eV_TO2 = 0.923308

_iza_sc_FrameworkDensity = 32.374589

_iza_sc_avgTD10 = 1415.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870 
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{9}
4.8.4.8.8_{2}.9_{9}

#MMJT_TO_anneal_parms 19 5.589300918 13.700340553 0.263932987 0.214826783 0.345390080 0.244411294 0.232190786 0.847161221 0.401978115 0.173336131 0.222962163 0.078647957 0.210137578 0.263603138 0.579881960 0.194006500 0.416680665 0.920262991 0.423361737 0.923307975
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 17 0
# 0 4 1
# 0 10 1
# 0 20 1
# 1 18 1