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95_2_9390614 Dupes Run TOTOPOL

Structure Data

Name

95_2_9390614

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

32.351

UC volume (Å³)

494.566

avg. TD₁₀

919

Lattice Parameters

4.730

22.103

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_9390614_bgbmin.cif
# energy = 0.457382
#FD = 32.35 T-atoms/1000 Angstroms^3

_cell_length_a           4.7303
_cell_length_b           4.7303
_cell_length_c           22.1028
_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 0.13617 0.13567 0.81294
O O_11_1 0.00104 0.00000 0.75000
O O_11_2 0.00035 0.00035 0.62500
O O_12_1 0.44541 0.00002 0.81253
O O_12_2 0.49997 0.09926 0.56332
Si Si2 0.40740 0.35507 0.68773
O O_22_1 0.50000 0.49971 0.50000
O O_22_2 0.49989 0.49989 0.62500

_iza_sc_Energy_eV_TO2 = 0.457382

_iza_sc_FrameworkDensity = 32.350836

_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 4.730349953 22.102832297 0.136169164 0.135673568 0.812938364 0.407396250 0.355073470 0.687728566 0.001038023 0.000345493 0.445407318 0.000018671 0.812527322 0.499966336 0.099258809 0.563319507 0.499710426 0.499886186 0.457381781
# Graph Descriptor
# 95
# 2
# 0 0 
# 6
# 0 24 0
# 0 30 0
# 0 24 1
# 0 26 1
# 1 26 1
# 1 28 1