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95_2_9362492 Dupes Run TOTOPOL

Structure Data

Name

95_2_9362492

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

31.892

UC volume (Å³)

501.702

avg. TD₁₀

919

Lattice Parameters

4.776

21.993

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540
VS T1	4.4.4.10_{20}.10_{6}.10_{12}

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_9362492_bgbmin.cif
# energy = 0.382322
#FD = 31.89 T-atoms/1000 Angstroms^3

_cell_length_a           4.7762
_cell_length_b           4.7762
_cell_length_c           21.9928
_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 0.13696 0.13696 0.68775
O O_11_1 0.00000 0.00000 0.75000
O O_11_2 0.00582 0.00582 0.62500
O O_12_1 0.43936 0.00000 0.68927
O O_12_2 0.49998 0.11821 0.43376
Si Si2 0.41833 0.34591 0.81276
O O_22_1 0.50000 0.49999 0.50000
O O_22_2 0.42877 0.42877 0.12500

_iza_sc_Energy_eV_TO2 = 0.382322

_iza_sc_FrameworkDensity = 31.892025

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 18 4.776157652 21.992802869 0.136964363 0.136960293 0.687745874 0.418330805 0.345910924 0.812760919 0.000000580 0.005823935 0.439356840 0.000002199 0.689272875 0.499979633 0.118211167 0.433757223 0.499994598 0.428769946 0.382322310
# Graph Descriptor
# 95
# 2
# 0 0 
# 6
# 0 24 0
# 0 28 0
# 0 24 1
# 0 26 1
# 1 26 1
# 1 32 1