Viewer

164_4_58264189 Dupes Run TOTOPOL

Structure Data

Name

164_4_58264189

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

27.051

UC volume (Å³)

1774.406

avg. TD₁₀

786

Lattice Parameters

14.500

9.745

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440
VS T1	4.6.4.6.6.12
CS T2	1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464
VS T2	4.6.4.6.6.6

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_4_58264189_bgbmin.cif
# energy = 0.773702
#FD = 27.05 T-atoms/1000 Angstroms^3

_cell_length_a           14.5003
_cell_length_b           14.5003
_cell_length_c           9.7447
_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 0.23909 0.00000 0.71473
O O_11_1 0.19638 0.09819 0.26302
O O_12_1 0.30946 0.07381 0.81711
O O_13_1 0.27691 -0.06192 0.60153
O O_14_1 0.27223 -0.06940 0.82064
Si Si2 0.43031 0.12487 0.79861
O O_22_1 0.49699 0.24849 0.80561
O O_23_1 0.45876 0.09735 0.64850
O O_24_1 0.45737 0.09274 -0.05909
Si Si3 0.45796 0.12409 0.48026
O O_33_1 0.54907 0.09813 0.42101
O O_33_2 0.50301 0.25150 0.46520
Si Si4 0.46074 0.12622 0.10186
O O_44_1 0.54979 0.09959 0.16570
O O_44_2 0.50868 0.25434 0.10825

_iza_sc_Energy_eV_TO2 = 0.773702

_iza_sc_FrameworkDensity = 27.051334

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.12
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 41 14.500325493 9.744653701 0.239094754 0.000000290 0.714726063 0.430308401 0.124873547 0.798607220 0.457957693 0.124089417 0.480261410 0.460743583 0.126220759 0.101860570 0.098188154 0.263020554 0.309461977 0.073809699 0.817112884 0.276905192 -0.061919073 0.601530468 0.272233546 -0.069402294 0.820641795 0.248492876 0.805610350 0.458760398 0.097349173 0.648498433 0.457368069 0.092743441 -0.059088738 0.098131161 0.421006733 0.251504799 0.465203369 0.099586420 0.165696844 0.254341078 0.108254647 0.773702117
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 11
# 0 36 0
# 0 0 1
# 0 19 2
# 0 19 3
# 1 48 1
# 1 0 2
# 1 1 3
# 2 45 2
# 2 48 2
# 3 45 3
# 3 48 3