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224-2_2_1769 Dupes Run TOTOPOL

Structure Data

Name

224-2_2_1769

Type Code

n/a

Spacegroup

224

P n -3 m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

19.690

UC volume (Å³)

3047.238

avg. TD₁₀

942

Lattice Parameters

14.498

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542
VS T2	4.6_{2}.6.6_{2}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
6.28	2.00	1.88

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_224-2_2_1769_bgbmin.cif
# energy = 0.041483
#FD = 19.69 T-atoms/1000 Angstroms^3

_cell_length_a           14.4978
_cell_length_b           14.4978
_cell_length_c           14.4978
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n -3 m'
_symmetry_Int_Tables_number 224
_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 0.55638 0.40187 0.25170
O O_11_1 0.49288 0.49288 0.24616
O O_11_2 0.53464 0.33601 0.16399
O O_11_3 0.53490 0.34664 0.34664
O O_12_1 0.66119 0.43254 0.24984
Si Si2 0.75000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.041483

_iza_sc_FrameworkDensity = 19.690031

_iza_sc_avgTD10 = 940.600

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 62 88 119 155 196 242 292 347 407 472 542 
1 4 12 24 38 60 88 120 158 196 238 292 348 408 474 540

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 13 14.497783742 0.556384416 0.401872758 0.251702703 0.492876471 0.246164167 0.534638275 0.163988485 0.534896025 0.346640074 0.661192801 0.432542182 0.249835813 0.041483332
# Graph Descriptor
# 224-2
# 2
# 0 15 
# 4
# 0 38 0
# 0 45 0
# 0 46 0
# 0 0 1