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194_5_6220341 Dupes Run TOTOPOL

Structure Data

Name

194_5_6220341

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

22.691

UC volume (Å³)

3701.972

avg. TD₁₀

956

Lattice Parameters

15.353

18.135

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 40 58 80 122 170 212 250 318 380 443 521 590
VS T1	4.10_{5}.4.10_{5}.9.10_{8}
CS T2	1 4 6 11 22 50 80 116 146 194 250 308 358 410 476 578
VS T2	3.6.3.10_{5}.3.10_{5}
CS T3	1 4 10 21 38 62 88 123 167 206 263 315 385 448 513 600
VS T3	4.4.6.9.6.10_{4}
CS T4	1 4 6 16 28 54 80 112 160 202 248 316 364 426 497 597
VS T4	3.10_{5}.3.10_{5}.3.10_{8}
CS T5	1 4 9 17 32 58 92 129 166 210 262 316 378 448 527 598
VS T5	4.4.4.6.6.10_{5}

Topological Spheres data

D_i	D_f	D_sf
4.52	1.09	1.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_6220341_bgbmin.cif
# energy = 0.235445
#FD = 22.69 T-atoms/1000 Angstroms^3

_cell_length_a           15.3531
_cell_length_b           15.3531
_cell_length_c           18.1347
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26455 0.36399 0.04088
O O_11_1 0.32725 0.32725 0.00000
O O_11_2 0.16509 0.33018 -0.00648
O O_12_1 0.23599 0.29867 0.11817
O O_14_1 0.48723 0.33641 -0.03727
Si Si2 0.19159 0.19263 0.16630
O O_22_1 0.23377 0.22089 0.25000
O O_22_2 0.07006 0.14012 0.16852
O O_22_3 0.22110 0.11055 0.13364
Si Si3 0.34265 0.47759 0.25000
O O_33_1 0.40011 0.59989 0.25000
O O_33_2 0.21707 0.43414 0.25000
O O_35_1 0.39087 0.44673 0.18049
Si Si4 0.55764 0.44236 0.00653
O O_44_1 0.50000 0.50000 0.00000
O O_45_1 0.55501 0.44499 0.10013
Si Si5 0.51191 0.48809 0.17367
O O_55_1 0.54400 0.45600 0.25000

_iza_sc_Energy_eV_TO2 = 0.235445

_iza_sc_FrameworkDensity = 22.690620

_iza_sc_avgTD10 = 954.857

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 62 88 123 167 206 263 315 385 448 513 600 
1 4 9 17 32 58 92 129 166 210 262 316 378 448 527 598 
1 4 6 11 22 50 80 116 146 194 250 308 358 410 476 578 
1 4 10 20 40 58 80 122 170 212 250 318 380 443 521 590 
1 4 6 16 28 54 80 112 160 202 248 316 364 426 497 597

loop_
_iza_sc_VertexSymbols
4.4.6.9.6.10_{4}
4.4.4.6.6.10_{5}
3.6.3.10_{5}.3.10_{5}
4.10_{5}.4.10_{5}.9.10_{8}
3.10_{5}.3.10_{5}.3.10_{8}

#MMJT_TO_anneal_parms 37 15.353114024 18.134657093 0.264547199 0.363989980 0.040883923 0.191591181 0.192629683 0.166302435 0.342650445 0.477588977 0.442364434 0.006534085 0.488085729 0.173668833 0.327248621 0.330176343 -0.006476994 0.235988710 0.298674816 0.118169943 0.487230368 0.336410186 -0.037267054 0.233765078 0.220889198 0.140122141 0.168519327 0.110552293 0.133635526 0.599887228 0.434139457 0.390874485 0.446727558 0.180493117 0.444988657 0.100127472 0.455999905 0.235445357
# Graph Descriptor
# 194
# 5
# 0 0 10 14 14 
# 13
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 3
# 1 26 1
# 1 35 1
# 1 37 1
# 2 15 2
# 2 16 2
# 2 0 4
# 3 7 3
# 3 0 4
# 4 15 4