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164_3_195047 Dupes Run TOTOPOL

Structure Data

Name

164_3_195047

Type Code

MAZ

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.594

UC volume (Å³)

2169.432

avg. TD₁₀

824

Lattice Parameters

18.208

7.556

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 53 74 104 138 174 212 255 302 349 408 474
VS T1	4.8_{2}.4.8_{2}.5.6
CS T2	1 4 10 20 35 54 78 104 134 171 210 255 303 355 413 472
VS T2	4.5.4.5.8.12

Topological Spheres data

D_i	D_f	D_sf
8.07	7.36	2.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_195047_bgbmin.cif
# energy = 0.007288
#FD = 16.59 T-atoms/1000 Angstroms^3

_cell_length_a           18.2081
_cell_length_b           18.2081
_cell_length_c           7.5559
_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 0.35553 0.09377 0.04186
O O_11_1 0.27618 0.00000 1.00000
O O_11_2 0.33012 0.16506 -0.00664
O O_12_1 0.37993 0.10050 0.24911
O O_13_1 0.43656 0.10930 0.92482
Si Si2 0.35501 0.09426 0.45595
O O_22_1 0.27771 0.00000 0.50000
O O_22_2 0.32604 0.16302 0.50064
O O_23_1 0.43642 0.11361 0.57511
Si Si3 0.49081 0.15883 0.75115
O O_33_1 0.57752 0.15504 0.74705
O O_33_2 0.51367 0.25683 0.75738

_iza_sc_Energy_eV_TO2 = 0.007288

_iza_sc_FrameworkDensity = 16.594058

_iza_sc_avgTD10 = 823.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 54 78 104 134 171 210 255 303 355 413 472 
1 4 10 20 35 54 78 104 134 171 210 255 303 355 413 472 
1 4 10 21 36 53 74 104 138 174 212 255 302 349 408 474

loop_
_iza_sc_VertexSymbols
4.5.4.5.8.12
4.5.4.5.8.12
4.8_{2}.4.8_{2}.5.6

#MMJT_TO_anneal_parms 30 18.208133389 7.555938312 0.355533606 0.093771585 0.041861797 0.355011776 0.094263102 0.455946889 0.490807369 0.158834428 0.751150642 0.276183418 0.165060382 -0.006640090 0.379926531 0.100497312 0.249110318 0.436558795 0.109297835 0.924824041 0.277705615 0.163017714 0.500638086 0.436421692 0.113614948 0.575108705 0.155042465 0.747049914 0.256834705 0.757377812 0.007288479
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 48 0
# 0 0 1
# 0 2 2
# 1 19 1
# 1 48 1
# 1 0 2
# 2 45 2
# 2 48 2