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91_2_8523379 Dupes Run TOTOPOL

Structure Data

Name

91_2_8523379

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

33.332

UC volume (Å³)

480.018

avg. TD₁₀

1426

Lattice Parameters

4.497

23.734

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886
VS T1	4.8_{3}.4.8_{3}.8_{2}.0

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_8523379_bgbmin.cif
# energy = 0.697907
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.4972
_cell_length_b           4.4972
_cell_length_c           23.7341
_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 0.36872 0.13273 0.56155
O O_11_1 0.50000 0.00209 0.50000
O O_12_1 0.49961 0.00031 0.62529
O O_12_2 0.00637 0.00458 0.81266
O O_12_3 0.49880 0.49872 0.43710
Si Si2 0.36774 0.13343 0.68855
O O_22_1 0.49903 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 0.697907

_iza_sc_FrameworkDensity = 33.332490

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886 
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 19 4.497171587 23.734129531 0.368724276 0.132727688 0.561548643 0.367736755 0.133434802 0.688552437 0.002086620 0.499613793 0.000305415 0.625291714 0.006374473 0.004583826 0.812658840 0.498795978 0.498722103 0.437104057 0.499029577 0.697906966
# Graph Descriptor
# 91
# 2
# 0 0 
# 5
# 0 21 0
# 0 0 1
# 0 30 1
# 0 32 1
# 1 24 1