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222-2_1_1319 Dupes Run TOTOPOL

Structure Data

Name

222-2_1_1319

Type Code

RHO

Spacegroup

222

P n -3 n

Energy (eV/TO₂)

4.08

FD (T/1000 Å³)

32.104

UC volume (Å³)

1495.153

avg. TD₁₀

642

Lattice Parameters

11.435

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362
VS T1	4.4.4.6.8.8

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 1.007

data_222-2_1_1319_bgbmin.cif
# energy = 4.084138
#FD = 32.10 T-atoms/1000 Angstroms^3

_cell_length_a           11.4348
_cell_length_b           11.4348
_cell_length_c           11.4348
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n -3 n'
_symmetry_Int_Tables_number 222
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.59570 0.52451 0.25000
O O_11_1 0.61661 0.53190 0.35577
O O_11_2 0.69164 0.59595 0.34227

_iza_sc_Energy_eV_TO2 = 4.084138

_iza_sc_FrameworkDensity = 32.103556

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8

#MMJT_TO_anneal_parms 10 11.434820862 0.595699590 0.524505148 0.250000468 0.616610052 0.531903376 0.355772499 0.691638196 0.595951493 0.342267854 4.084138138
# Graph Descriptor
# 222-2
# 1
# 0 
# 2
# 0 64 0
# 0 92 0