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146-2_2_100004 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_100004

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

23.585

UC volume (Å³)

254.399

avg. TD₁₀

980

Lattice Parameters

6.875

64.894

Topological Data

CS and VS

CS T1	1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566
VS T1	3.7.7.7.7_{2}.7_{2}

Topological Spheres data

D_i	D_f	D_sf
3.35	1.47	1.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_100004_bgbmin.cif
# energy = 0.147079
#FD = 23.58 T-atoms/1000 Angstroms^3

_cell_length_a           6.8754
_cell_length_b           6.8754
_cell_length_c           6.8754
_cell_angle_alpha        64.8940
_cell_angle_beta         64.8940
_cell_angle_gamma        64.8940
_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 0.43429 0.98233 0.24115
O O_11_1 1.00000 0.42654 0.18866
O O_12_1 0.50964 0.73406 0.21436
O O_12_2 0.59481 1.00000 0.34612
Si Si2 0.53582 0.67552 0.00000
O O_22_1 0.90590 0.78858 0.51680

_iza_sc_Energy_eV_TO2 = 0.147079

_iza_sc_FrameworkDensity = 23.584954

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566 
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 20 6.875407013 1.132614594 0.434288412 0.982329964 0.241148480 0.535819542 0.675517285 0.000002631 0.999998778 0.426537609 0.188661879 0.509644160 0.734060604 0.214359459 0.594814904 0.999999078 0.346123650 0.905897727 0.788575587 0.516796245 0.147078851
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 20 0
# 0 0 1
# 0 35 1
# 1 25 1