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152_2_107944 Dupes Run TOTOPOL

Structure Data

Name

152_2_107944

Type Code

n/a

Spacegroup

152

P 31 2 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.908

UC volume (Å³)

547.747

avg. TD₁₀

1090

Lattice Parameters

6.910

13.247

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632
VS T1	5.5.5.5.5.8_{4}

Topological Spheres data

D_i	D_f	D_sf
3.05	2.63	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_107944_bgbmin.cif
# energy = 0.011115
#FD = 21.91 T-atoms/1000 Angstroms^3

_cell_length_a           6.9097
_cell_length_b           6.9097
_cell_length_c           13.2474
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46395 0.21927 0.26718
O O_11_1 0.40803 0.00000 0.33333
O O_12_1 0.55932 0.20343 0.15787
O O_12_2 0.55659 0.20463 0.65781
O O_12_3 0.23987 0.23615 0.25070
Si Si2 0.45803 0.21936 0.76653
O O_22_1 0.39821 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.011115

_iza_sc_FrameworkDensity = 21.907678

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 6.909749311 13.247370301 0.463954372 0.219268984 0.267184455 0.458025075 0.219363692 0.766525016 0.408032837 0.559319714 0.203425932 0.157867521 0.556592250 0.204631973 0.657811927 0.239867685 0.236154758 0.250699229 0.398213636 0.011115238
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 14 0
# 0 6 1
# 0 10 1
# 0 12 1
# 1 15 1