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95_2_9696043 Dupes Run TOTOPOL

Structure Data

Name

95_2_9696043

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

20.031

UC volume (Å³)

798.756

avg. TD₁₀

908

Lattice Parameters

7.130

15.714

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 60 86 116 152 190 238 286 340 400 462 530
VS T1	4.4.4.10_{12}.10_{18}.10_{18}
CS T2	1 4 9 18 36 60 83 116 152 190 235 286 338 400 463 530
VS T2	4.4.4.10_{20}.10_{10}.10_{10}

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_9696043_bgbmin.cif
# energy = 0.550354
#FD = 20.03 T-atoms/1000 Angstroms^3

_cell_length_a           7.1296
_cell_length_b           7.1296
_cell_length_c           15.7139
_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 0.38594 0.12184 0.12634
O O_12_1 0.39920 0.30186 0.20198
O O_12_2 0.41135 0.14988 0.91817
O O_12_3 0.35621 0.08036 0.32810
O O_12_4 0.21922 0.11071 0.05024
Si Si2 0.25656 0.25172 0.27495

_iza_sc_Energy_eV_TO2 = 0.550354

_iza_sc_FrameworkDensity = 20.031036

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 116 152 190 238 286 340 400 462 530 
1 4 9 18 36 60 83 116 152 190 235 286 338 400 463 530

loop_
_iza_sc_VertexSymbols
4.4.4.10_{12}.10_{18}.10_{18}
4.4.4.10_{20}.10_{10}.10_{10}

#MMJT_TO_anneal_parms 20 7.129621186 15.713888013 0.385936664 0.121840579 0.126343234 0.256560328 0.251720180 0.274952191 0.399198888 0.301855442 0.201977519 0.411349307 0.149876479 0.918174410 0.356214044 0.080355758 0.328098197 0.219224527 0.110711515 0.050235636 0.550354106
# Graph Descriptor
# 95
# 2
# 0 0 
# 4
# 0 0 1
# 0 12 1
# 0 23 1
# 0 27 1