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146-2_2_62834 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_62834

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

19.209

UC volume (Å³)

312.360

avg. TD₁₀

731

Lattice Parameters

6.943

101.257

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

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_146-2_2_62834_bgbmin.cif
# energy = 0.843212
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           6.9433
_cell_length_b           6.9433
_cell_length_c           6.9433
_cell_angle_alpha        101.2573
_cell_angle_beta         101.2573
_cell_angle_gamma        101.2573
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42120 0.16250 0.16233
O O_11_1 0.38915 0.38519 0.14274
O O_12_1 0.14676 0.62348 0.08261
O O_12_2 0.99964 0.23725 0.00000
Si Si2 0.79311 0.98985 0.05396
O O_22_1 0.99989 0.80648 0.75859

_iza_sc_Energy_eV_TO2 = 0.843212

_iza_sc_FrameworkDensity = 19.208992

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 6.943253829 1.767273794 0.421200589 0.162503842 0.162327039 0.793105876 0.989851129 0.053959660 0.389148267 0.385185300 0.142744454 0.146763842 0.623476975 0.082605493 0.999637425 0.237249056 0.000002752 0.999891135 0.806484696 0.758593781 0.843212084
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 5 1
# 0 22 1
# 1 25 1