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91_2_9141081 Dupes Run TOTOPOL

Structure Data

Name

91_2_9141081

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

26.624

UC volume (Å³)

600.956

avg. TD₁₀

919

Lattice Parameters

5.228

21.984

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_91_2_9141081_bgbmin.cif
# energy = 0.280751
#FD = 26.62 T-atoms/1000 Angstroms^3

_cell_length_a           5.2284
_cell_length_b           5.2284
_cell_length_c           21.9839
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12646 0.09931 0.31280
O O_11_1 0.00000 0.00000 0.25000
O O_11_2 0.00000 0.00000 0.37500
O O_12_1 0.37676 0.07825 0.18902
O O_12_2 0.41795 0.14773 0.43180
Si Si2 0.39556 0.39352 0.18598
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.43931 0.43931 0.87500

_iza_sc_Energy_eV_TO2 = 0.280751

_iza_sc_FrameworkDensity = 26.624385

_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 5.228386770 21.983912709 0.126463709 0.099309604 0.312802248 0.395558545 0.393521212 0.185978448 0.000000040 0.000001389 0.376756334 0.078247833 0.189022070 0.417952755 0.147734948 0.431799360 0.499999277 0.439309244 0.280751299
# Graph Descriptor
# 91
# 2
# 0 0 
# 6
# 0 23 0
# 0 27 0
# 0 23 1
# 0 25 1
# 1 25 1
# 1 31 1