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95_2_9663652 Dupes Run TOTOPOL

Structure Data

Name

95_2_9663652

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

32.158

UC volume (Å³)

497.550

avg. TD₁₀

1160

Lattice Parameters

7.432

9.009

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690
VS T1	4.8_{6}.4.8_{6}.8_{6}.8_{6}

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_95_2_9663652_bgbmin.cif
# energy = 0.783228
#FD = 32.16 T-atoms/1000 Angstroms^3

_cell_length_a           7.4316
_cell_length_b           7.4316
_cell_length_c           9.0089
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46373 0.19668 0.68380
O O_11_1 0.39244 0.39244 0.62500
O O_12_1 0.31664 0.04599 0.59950
O O_12_2 0.42398 0.15788 0.15481
O O_12_3 0.33603 0.19483 0.37135
Si Si2 0.28579 0.00053 0.41615
O O_22_1 0.08020 0.08020 0.12500

_iza_sc_Energy_eV_TO2 = 0.783228

_iza_sc_FrameworkDensity = 32.157704

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690 
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 19 7.431596227 9.008878680 0.463733841 0.196680621 0.683799394 0.285793144 0.000533507 0.416153858 0.392442726 0.316639249 0.045991604 0.599502215 0.423983796 0.157877541 0.154813671 0.336025240 0.194833903 0.371351441 0.080196129 0.783228251
# Graph Descriptor
# 95
# 2
# 0 0 
# 5
# 0 28 0
# 0 0 1
# 0 5 1
# 0 21 1
# 1 29 1