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164_4_79867037 Dupes Run TOTOPOL

Structure Data

Name

164_4_79867037

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

20.996

UC volume (Å³)

1143.076

avg. TD₁₀

1012

Lattice Parameters

11.453

10.063

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578
VS T2	6.6.6.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
4.63	2.60	1.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_79867037_bgbmin.cif
# energy = 0.024855
#FD = 21.00 T-atoms/1000 Angstroms^3

_cell_length_a           11.4526
_cell_length_b           11.4526
_cell_length_c           10.0632
_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 0.49739 0.24869 0.27900
O O_11_1 0.59010 0.18021 0.25203
O O_12_1 0.36696 0.18348 0.18209
O O_13_1 0.44922 0.22461 0.43255
Si Si2 0.31878 0.15939 0.02843
O O_22_1 0.22906 0.00000 1.00000
O O_24_1 0.44991 0.22496 -0.06722
Si Si3 0.31860 0.15930 0.52856
O O_33_1 0.22884 0.00000 0.50000
O O_34_1 0.36676 0.18338 0.68230
Si Si4 0.49739 0.24869 0.77892
O O_44_1 0.59012 0.18024 0.75171

_iza_sc_Energy_eV_TO2 = 0.024855

_iza_sc_FrameworkDensity = 20.996229

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}
6.6.6.6.6.6_{2}
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 24 11.452557442 10.063159516 0.248693659 0.278997522 0.159391875 0.028426010 0.159298487 0.528563402 0.248693803 0.778923592 0.180209661 0.252032366 0.183480803 0.182091266 0.224608929 0.432548785 0.229056095 0.224956273 -0.067222688 0.228838034 0.183381998 0.682297353 0.180235750 0.751711617 0.024855077
# Graph Descriptor
# 164
# 4
# 13 13 13 13 
# 8
# 0 6 0
# 0 0 1
# 0 0 2
# 1 15 1
# 1 2 3
# 2 16 2
# 2 0 3
# 3 6 3