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164_4_52821805 Dupes Run TOTOPOL

Structure Data

Name

164_4_52821805

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

18.618

UC volume (Å³)

2578.111

avg. TD₁₀

786

Lattice Parameters

17.247

10.008

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_52821805_bgbmin.cif
# energy = 0.000564
#FD = 18.62 T-atoms/1000 Angstroms^3

_cell_length_a           17.2465
_cell_length_b           17.2465
_cell_length_c           10.0085
_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 0.37547 0.09958 0.03537
O O_11_1 0.29475 0.00000 1.00000
O O_11_2 0.34196 0.17098 0.01058
O O_12_1 0.40381 0.10318 0.19051
O O_13_1 0.46084 0.12422 0.94021
Si Si2 0.48998 0.15674 0.28716
O O_22_1 0.56808 0.13616 0.24141
O O_22_2 0.52672 0.26336 0.27669
O O_24_1 0.46114 0.12391 0.44019
Si Si3 0.49006 0.15690 0.78728
O O_33_1 0.56793 0.13587 0.74198
O O_33_2 0.52720 0.26360 0.77662
O O_34_1 0.40398 0.10358 0.69039
Si Si4 0.37575 0.09969 0.53508
O O_44_1 0.29496 0.00000 0.50000
O O_44_2 0.34249 0.17124 0.50952

_iza_sc_Energy_eV_TO2 = 0.000564

_iza_sc_FrameworkDensity = 18.618257

_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 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 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.12

#MMJT_TO_anneal_parms 40 17.246537153 10.008472008 0.375465235 0.099582373 0.035370085 0.489979887 0.156735900 0.287164250 0.490064656 0.156898231 0.787280346 0.375752259 0.099690708 0.535081803 0.294753336 0.170980987 0.010577286 0.403814019 0.103180952 0.190514475 0.460843948 0.124216722 0.940205604 0.136164844 0.241407576 0.263359615 0.276686846 0.461140470 0.123906417 0.440189690 0.135866020 0.741978459 0.263598516 0.776620113 0.403976807 0.103578407 0.690392292 0.294955344 0.171243559 0.509515170 0.000563678
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 48 0
# 0 0 1
# 0 2 2
# 1 45 1
# 1 48 1
# 1 0 3
# 2 45 2
# 2 48 2
# 2 0 3
# 3 19 3
# 3 48 3