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172_2_323046 Dupes Run TOTOPOL

Structure Data

Name

172_2_323046

Type Code

n/a

Spacegroup

172

P 64

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

23.446

UC volume (Å³)

511.817

avg. TD₁₀

1270

Lattice Parameters

6.731

13.045

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813
VS T1	4.5_{2}.5.8.5.8_{2}

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_323046_bgbmin.cif
# energy = 0.375567
#FD = 23.45 T-atoms/1000 Angstroms^3

_cell_length_a           6.7309
_cell_length_b           6.7309
_cell_length_c           13.0448
_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 0.77768 0.19820 0.00000
O O_11_1 1.00000 0.50000 0.33333
O O_12_1 0.77804 0.38228 0.06556
O O_12_2 0.72848 0.57888 0.21582
O O_12_3 0.99924 0.80790 0.05150
Si Si2 0.75239 0.58288 0.09270
O O_22_1 0.50000 0.50000 0.03890

_iza_sc_Energy_eV_TO2 = 0.375567

_iza_sc_FrameworkDensity = 23.445845

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 18 6.730901507 13.044824829 0.777679530 0.198197068 0.752392803 0.582878393 0.092701745 0.333333180 0.778044859 0.382277268 0.065555105 0.728480731 0.578882172 0.215817544 0.999240161 0.807900453 0.051500220 0.038896355 0.375567196
# Graph Descriptor
# 172
# 2
# 0 0 
# 5
# 0 22 0
# 0 0 1
# 0 17 1
# 0 25 1
# 1 23 1