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164_4_44687789 Dupes Run TOTOPOL

Structure Data

Name

164_4_44687789

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

25.119

UC volume (Å³)

1910.893

avg. TD₁₀

916

Lattice Parameters

16.923

7.705

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_44687789_bgbmin.cif
# energy = 0.452474
#FD = 25.12 T-atoms/1000 Angstroms^3

_cell_length_a           16.9228
_cell_length_b           16.9228
_cell_length_c           7.7048
_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 0.17258 0.00025 0.20015
O O_11_1 0.14875 0.00000 1.00000
O O_11_2 0.19420 0.09710 0.71535
O O_11_3 0.17284 0.08642 0.29565
O O_12_1 0.27280 0.01274 0.19822
Si Si2 0.35317 0.01544 0.69848
O O_22_1 0.31134 0.00000 0.50000
O O_23_1 0.43247 0.11036 -0.19037
O O_24_1 0.44390 0.05802 0.34983
Si Si3 0.49152 0.16026 0.00001
O O_33_1 0.56104 0.12207 0.02120
O O_33_2 0.54335 0.27167 -0.02925
O O_34_1 0.43805 0.14487 0.15520
Si Si4 0.49352 0.16616 0.32427
O O_44_1 0.60453 0.20907 0.30464
O O_44_2 0.46737 0.23369 0.43713

_iza_sc_Energy_eV_TO2 = 0.452474

_iza_sc_FrameworkDensity = 25.119325

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
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
4.6.4.6.6.6_{2}
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 40 16.922767223 7.704773689 0.172575643 0.000254078 0.200147811 0.353171640 0.015435629 0.698482217 0.491519989 0.160263643 0.000014177 0.493519879 0.166163275 0.324273320 0.148750390 0.097099732 0.715353005 0.086422498 0.295651378 0.272801669 0.012736241 0.198224467 0.311343921 0.432466282 0.110357308 -0.190371621 0.443896056 0.058019417 0.349827469 0.122072267 0.021202230 0.271674303 -0.029248989 0.438054056 0.144873755 0.155197079 0.209069620 0.304638242 0.233687225 0.437134231 0.452473964
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 36 0
# 0 48 0
# 0 19 1
# 1 19 1
# 1 1 2
# 1 19 3
# 2 45 2
# 2 48 2
# 2 0 3
# 3 45 3
# 3 48 3