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172_2_355781 Dupes Run TOTOPOL

Structure Data

Name

172_2_355781

Type Code

n/a

Spacegroup

172

P 64

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

28.663

UC volume (Å³)

418.653

avg. TD₁₀

1391

Lattice Parameters

6.309

12.144

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933
VS T1	4.6_{2}.4.10_{18}.6_{2}.10_{3}

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_172_2_355781_bgbmin.cif
# energy = 0.958909
#FD = 28.66 T-atoms/1000 Angstroms^3

_cell_length_a           6.3094
_cell_length_b           6.3094
_cell_length_c           12.1436
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64'
_symmetry_Int_Tables_number 172

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.79829 0.62088 0.00000
O O_12_1 0.59954 0.30301 0.03603
O O_12_2 0.90559 0.17489 0.01902
O O_12_3 0.30315 0.01250 0.22153
O O_12_4 0.76344 0.73623 0.10693
Si Si2 0.31554 0.07058 0.09135

_iza_sc_Energy_eV_TO2 = 0.958909

_iza_sc_FrameworkDensity = 28.663115

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933 
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 19 6.309434515 12.143569249 0.798286366 0.620883966 0.315539035 0.070579583 0.091352754 0.599539889 0.303014837 0.036026397 0.905594091 0.174889832 0.019015822 0.303146185 0.012498863 0.221530597 0.763441581 0.736231681 0.106927351 0.958909300
# Graph Descriptor
# 172
# 2
# 0 0 
# 4
# 0 0 1
# 0 4 1
# 0 17 1
# 0 23 1