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164_4_79815962 Dupes Run TOTOPOL

Structure Data

Name

164_4_79815962

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

18.781

UC volume (Å³)

851.949

avg. TD₁₀

916

Lattice Parameters

10.269

9.329

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T1	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
CS T2	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T2	4.6.4.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.08	3.14	2.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_79815962_bgbmin.cif
# energy = 0.053380
#FD = 18.78 T-atoms/1000 Angstroms^3

_cell_length_a           10.2689
_cell_length_b           10.2689
_cell_length_c           9.3290
_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 0.66667 0.33333 0.67257
O O_12_1 0.66667 0.33333 0.50001
O O_13_1 0.49438 0.24719 0.72765
Si Si2 0.66667 0.33333 0.32745
O O_24_1 0.49438 0.24719 0.27237
Si Si3 0.35557 0.17779 0.83599
O O_34_1 0.41513 0.20757 1.00000
O O_34_2 0.25431 0.00000 0.19551
Si Si4 0.35558 0.17779 0.16402

_iza_sc_Energy_eV_TO2 = 0.053380

_iza_sc_FrameworkDensity = 18.780640

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 18 10.268879069 9.328952618 0.672566188 0.327453292 0.177786822 0.835990641 0.177792100 0.164016111 0.500008171 0.247189595 0.727645996 0.247191610 0.272365228 0.207566875 1.000004060 0.254310305 0.000002670 0.195514897 0.053380178
# Graph Descriptor
# 164
# 4
# 2 2 13 13 
# 5
# 0 0 1
# 0 0 2
# 1 0 3
# 2 1 3
# 2 16 3