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164_4_54914517 Dupes Run TOTOPOL

Structure Data

Name

164_4_54914517

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

28.889

UC volume (Å³)

1661.565

avg. TD₁₀

916

Lattice Parameters

17.282

6.424

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
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_54914517_bgbmin.cif
# energy = 0.640544
#FD = 28.89 T-atoms/1000 Angstroms^3

_cell_length_a           17.2824
_cell_length_b           17.2824
_cell_length_c           6.4236
_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 0.33538 0.00524 0.21904
O O_11_1 0.29092 0.00000 1.00000
O O_12_1 0.27928 0.04710 0.31075
O O_13_1 0.43474 0.06709 1.12176
O O_14_1 0.40136 0.08564 0.63978
Si Si2 0.16885 0.00175 0.27221
O O_22_1 0.14069 0.00000 0.50000
O O_22_2 0.21143 0.10571 0.79673
O O_22_3 0.14378 0.07189 0.16177
Si Si3 0.49262 0.16079 0.99999
O O_33_1 0.59548 0.19095 0.93348
O O_33_2 0.45035 0.22517 0.94214
O O_34_1 0.50013 0.17495 1.25331
Si Si4 0.49318 0.16166 0.50924
O O_44_1 0.56743 0.13486 0.56032
O O_44_2 0.52497 0.26249 0.59142

_iza_sc_Energy_eV_TO2 = 0.640544

_iza_sc_FrameworkDensity = 28.888574

_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 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 
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}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 40 17.282381638 6.423582737 0.335380056 0.005241950 0.219036539 0.168847163 0.001745279 0.272207605 0.492619454 0.160786477 0.999993106 0.493175777 0.161664009 0.509235207 0.290924354 0.279284321 0.047097397 0.310753515 0.434739149 0.067094157 1.121755026 0.401359700 0.085642645 0.639782373 0.140691640 0.105713356 0.796731072 0.071890833 0.161773019 0.190950283 0.933479549 0.225173018 0.942139198 0.500126892 0.174950871 1.253310765 0.134856422 0.560317867 0.262487175 0.591415893 0.640543778
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 0 1
# 0 2 2
# 0 19 3
# 1 19 1
# 1 36 1
# 1 48 1
# 2 45 2
# 2 48 2
# 2 1 3
# 3 45 3
# 3 48 3