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164_3_117048 Dupes Run TOTOPOL

Structure Data

Name

164_3_117048

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

29.313

UC volume (Å³)

1228.139

avg. TD₁₀

971

Lattice Parameters

19.466

3.742

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 64 93 121 155 200 258 312 351 405 483 575
VS T1	4.6_{2}.6.6_{2}.6_{2}.6_{3}
CS T2	1 4 12 25 42 63 88 124 165 205 245 295 363 431 488 543
VS T2	6.6_{2}.6.6_{2}.6.6_{3}
CS T3	1 4 11 22 39 64 92 123 158 201 249 302 361 420 489 563
VS T3	4.6.6.6_{3}.6_{2}.6_{2}

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_117048_bgbmin.cif
# energy = 0.968884
#FD = 29.31 T-atoms/1000 Angstroms^3

_cell_length_a           19.4663
_cell_length_b           19.4663
_cell_length_c           3.7424
_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 0.27173 0.06137 0.21519
O O_11_1 0.19194 0.00000 1.00000
O O_11_2 0.27665 0.00000 0.50000
O O_11_3 0.25750 0.12875 0.40742
O O_12_1 0.35077 0.10710 -0.05311
Si Si2 0.40001 0.07164 0.71720
O O_22_1 0.39317 0.00000 1.00000
O O_23_1 0.48665 0.10794 0.79199
O O_23_2 0.46174 0.13171 1.38218
Si Si3 0.51313 0.17856 1.00000
O O_33_1 0.60855 0.21710 1.06733
O O_33_2 0.49302 0.24651 0.86144

_iza_sc_Energy_eV_TO2 = 0.968884

_iza_sc_FrameworkDensity = 29.312991

_iza_sc_avgTD10 = 970.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 64 92 123 158 201 249 302 361 420 489 563 
1 4 11 24 41 64 93 121 155 200 258 312 351 405 483 575 
1 4 12 25 42 63 88 124 165 205 245 295 363 431 488 543

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6_{2}.6_{3}
6.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 29 19.466267856 3.742366769 0.271726470 0.061373985 0.215193605 0.400013653 0.071635665 0.717198210 0.513133683 0.178557900 0.999997431 0.191938448 0.276650485 0.128748309 0.407420432 0.350765743 0.107099250 -0.053107999 0.393170988 0.486654125 0.107935623 0.791993240 0.461735607 0.131705756 1.382176358 0.217097965 1.067331658 0.246508528 0.861436847 0.968884049
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 48 0
# 0 2 1
# 1 20 1
# 1 0 2
# 1 2 2
# 2 45 2
# 2 48 2