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95_2_9696052 Dupes Run TOTOPOL

Structure Data

Name

95_2_9696052

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

20.830

UC volume (Å³)

768.124

avg. TD₁₀

908

Lattice Parameters

7.042

15.490

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 60 83 116 152 190 235 286 338 400 463 530
VS T1	4.4.4.10_{20}.10_{10}.10_{10}
CS T2	1 4 9 18 36 60 86 116 152 190 238 286 340 400 462 530
VS T2	4.4.4.10_{12}.10_{18}.10_{18}

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_9696052_bgbmin.cif
# energy = 0.847818
#FD = 20.83 T-atoms/1000 Angstroms^3

_cell_length_a           7.0419
_cell_length_b           7.0419
_cell_length_c           15.4900
_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 0.37675 0.13871 0.61819
O O_12_1 0.43990 0.29101 0.70504
O O_12_2 0.42000 0.17764 0.42500
O O_12_3 0.38126 0.09070 0.85404
O O_12_4 0.19015 0.19010 0.70551
Si Si2 0.30869 0.25320 0.78532

_iza_sc_Energy_eV_TO2 = 0.847818

_iza_sc_FrameworkDensity = 20.830127

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 116 152 190 238 286 340 400 462 530 
1 4 9 18 36 60 83 116 152 190 235 286 338 400 463 530

loop_
_iza_sc_VertexSymbols
4.4.4.10_{12}.10_{18}.10_{18}
4.4.4.10_{20}.10_{10}.10_{10}

#MMJT_TO_anneal_parms 20 7.041866592 15.490037840 0.376754539 0.138712698 0.618189602 0.308691321 0.253202944 0.785316294 0.439897959 0.291007524 0.705041517 0.419998329 0.177641866 0.424997128 0.381264795 0.090698322 0.854039741 0.190151955 0.190100160 0.705514224 0.847817605
# Graph Descriptor
# 95
# 2
# 0 0 
# 4
# 0 0 1
# 0 12 1
# 0 24 1
# 0 28 1