Viewer

164_3_114689 Dupes Run TOTOPOL

Structure Data

Name

164_3_114689

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

26.038

UC volume (Å³)

1382.551

avg. TD₁₀

1211

Lattice Parameters

21.552

3.437

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745
VS T1	4.6_{2}.6.6.6.6

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 1.014

data_164_3_114689_bgbmin.cif
# energy = 0.903321
#FD = 26.04 T-atoms/1000 Angstroms^3

_cell_length_a           21.5519
_cell_length_b           21.5519
_cell_length_c           3.4370
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25665 0.05995 0.31380
O O_11_1 0.25707 0.00000 1.00000
O O_11_2 0.18153 0.00000 0.50000
O O_11_3 0.23913 0.11957 0.12209
O O_12_1 0.32980 0.10797 0.66253
Si Si2 0.40574 0.13301 0.99999
O O_22_1 0.42329 0.21164 1.18211
O O_23_1 0.48066 0.14533 0.82523
O O_23_2 0.40671 0.07435 0.33544
Si Si3 0.46530 0.06919 0.65478
O O_33_1 0.44231 0.00000 1.00000
O O_33_2 0.54336 0.08673 0.47117

_iza_sc_Energy_eV_TO2 = 0.903321

_iza_sc_FrameworkDensity = 26.038383

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745 
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 29 21.551934059 3.437046135 0.256654503 0.059948531 0.313799653 0.405742434 0.133009625 0.999988907 0.465297491 0.069192367 0.654778329 0.257068668 0.181528390 0.119566963 0.122087668 0.329801790 0.107966049 0.662531594 0.211642845 1.182110843 0.480657095 0.145325017 0.825225374 0.406713511 0.074353534 0.335439273 0.442305171 0.086725976 0.471169565 0.903321007
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 48 0
# 0 0 1
# 1 48 1
# 1 0 2
# 1 1 2
# 2 20 2
# 2 45 2