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91_2_5768654 Dupes Run TOTOPOL

Structure Data

Name

91_2_5768654

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

31.554

UC volume (Å³)

507.073

avg. TD₁₀

919

Lattice Parameters

4.806

21.950

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_5768654_bgbmin.cif
# energy = 0.367258
#FD = 31.55 T-atoms/1000 Angstroms^3

_cell_length_a           4.8064
_cell_length_b           4.8064
_cell_length_c           21.9498
_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 0.15397 0.08866 0.56265
O O_11_1 0.00042 0.00000 0.25000
O O_11_2 0.06496 0.06496 0.87500
O O_12_1 0.38765 0.00183 0.18449
O O_12_2 0.49910 0.07545 0.43918
Si Si2 0.37459 0.35149 0.31187
O O_22_1 0.50000 0.49992 0.50000
O O_22_2 0.48648 0.48648 0.37500

_iza_sc_Energy_eV_TO2 = 0.367258

_iza_sc_FrameworkDensity = 31.554052

_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 4.806364265 21.949846259 0.153972191 0.088663567 0.562654409 0.374589362 0.351489423 0.311872009 0.000420286 0.064956738 0.387652410 0.001826070 0.184488684 0.499096779 0.075447253 0.439175051 0.499924098 0.486484031 0.367258390
# Graph Descriptor
# 91
# 2
# 0 0 
# 6
# 0 18 0
# 0 30 0
# 0 9 1
# 0 11 1
# 1 25 1
# 1 27 1