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142-2_2_285585 Dupes Run TOTOPOL

Structure Data

Name

142-2_2_285585

Type Code

ANA

Spacegroup

142

I 41/a c d

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.353

UC volume (Å³)

2480.274

avg. TD₁₀

934

Lattice Parameters

13.469

13.672

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540
VS T1	4.4.6.6.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.00	2.44	2.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_142-2_2_285585_bgbmin.cif
# energy = 0.014280
#FD = 19.35 T-atoms/1000 Angstroms^3

_cell_length_a           13.4690
_cell_length_b           13.4690
_cell_length_c           13.6719
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a c d'
_symmetry_Int_Tables_number 142
_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 0.37682 0.16329 0.08549
O O_11_1 0.36963 0.28235 0.09994
O O_12_1 0.27551 0.11214 0.12116
O O_12_2 0.10411 0.13871 0.02878
Si Si2 0.15716 0.09284 0.12500

_iza_sc_Energy_eV_TO2 = 0.014280

_iza_sc_FrameworkDensity = 19.352580

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540 
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540

loop_
_iza_sc_VertexSymbols
4.4.6.6.8_{4}.8_{4}
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 15 13.469048289 13.671889790 0.376824465 0.163290618 0.085486578 0.092836462 0.369628783 0.282354297 0.099942332 0.275505640 0.112135069 0.121155181 0.104105908 0.138707677 0.028775653 0.014279842
# Graph Descriptor
# 142-2
# 2
# 0 6 
# 3
# 0 19 0
# 0 0 1
# 0 5 1