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152_2_118053 Dupes Run TOTOPOL

Structure Data

Name

152_2_118053

Type Code

n/a

Spacegroup

152

P 31 2 1

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

33.333

UC volume (Å³)

270.006

avg. TD₁₀

1900

Lattice Parameters

9.306

3.600

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 36 74 120 174 244 318 412 504 622 734 874 1006 1170
VS T1	8_{6}.8_{6}.8_{7}.8_{7}.8_{7}.8_{7}

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_152_2_118053_bgbmin.cif
# energy = 0.954801
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.3055
_cell_length_b           9.3055
_cell_length_c           3.6005
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48694 0.33713 0.66812
O O_11_1 0.53554 0.20435 0.83191
O O_11_2 0.46291 0.46291 1.00000
O O_12_1 0.32584 0.20149 0.31551
Si Si2 0.17986 0.17986 0.00000
O O_22_1 0.12996 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.954801

_iza_sc_FrameworkDensity = 33.333305

_iza_sc_avgTD10 = 1899.000

loop_
_iza_sc_CoordinationSequence
1 4 12 36 74 120 174 244 318 412 504 622 734 874 1006 1170 
1 4 12 36 74 120 174 244 318 412 504 622 734 874 1006 1170

loop_
_iza_sc_VertexSymbols
8_{6}.8_{6}.8_{7}.8_{7}.8_{7}.8_{7}
8_{6}.8_{6}.8_{7}.8_{7}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 14 9.305450651 3.600465693 0.486935237 0.337132834 0.668116419 0.179861678 0.535543069 0.204345850 0.831910338 0.462914534 0.325837467 0.201487853 0.315513244 0.129955783 0.954800695
# Graph Descriptor
# 152
# 2
# 0 1 
# 4
# 0 5 0
# 0 13 0
# 0 0 1
# 1 3 1