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50-2_2_423627 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_423627

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

26.187

UC volume (Å³)

610.986

avg. TD₁₀

978

Lattice Parameters

10.704

12.528

4.556

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603
VS T1	4.6.4.6.6.12_{52}

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 1.011

data_50-2_2_423627_bgbmin.cif
# energy = 0.346988
#FD = 26.19 T-atoms/1000 Angstroms^3

_cell_length_a           10.7038
_cell_length_b           12.5277
_cell_length_c           4.5564
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a n'
_symmetry_Int_Tables_number 50
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12020 0.91974 0.19097
O O_11_1 0.25000 0.91154 0.00000
O O_12_1 0.09878 0.03845 0.33194
O O_12_2 -0.00728 0.14154 -0.00847
O O_12_3 -0.11792 0.35946 0.49880
Si Si2 0.01795 0.14707 0.33852
O O_22_1 0.09042 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.346988

_iza_sc_FrameworkDensity = 26.187162

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603 
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{52}
4.6.4.6.6.12_{52}

#MMJT_TO_anneal_parms 20 10.703781131 12.527739154 4.556397754 0.120203195 0.919735630 0.190965510 0.017952568 0.147065396 0.338524104 0.911537300 0.098775038 0.038445197 0.331944323 -0.007277250 0.141538199 -0.008471290 -0.117924763 0.359459341 0.498804200 0.090419941 0.346988396
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 1 1
# 0 17 1
# 0 18 1
# 1 12 1