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194_6_283810474 Dupes Run TOTOPOL

Structure Data

Name

194_6_283810474

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

22.973

UC volume (Å³)

3134.108

avg. TD₁₀

908

Lattice Parameters

11.519

27.276

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524
VS T1	3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
CS T2	1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523
VS T2	4.6.4.6.6.8_{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 1.017

data_194_6_283810474_bgbmin.cif
# energy = 0.809385
#FD = 22.97 T-atoms/1000 Angstroms^3

_cell_length_a           11.5186
_cell_length_b           11.5186
_cell_length_c           27.2762
_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 0.24799 0.49597 0.08657
O O_11_1 0.40856 0.59144 0.08054
O O_12_1 0.21942 0.43885 0.14575
O O_13_1 0.38954 0.19477 -0.03974
Si Si2 0.16057 0.32115 0.18946
O O_22_1 0.18212 0.36423 0.25000
O O_24_1 0.22664 0.23098 0.17544
Si Si3 0.26388 0.13194 0.00000
O O_35_1 0.40476 0.20238 0.02729
O O_35_2 0.20294 0.22096 0.04549
Si Si4 0.29081 0.14541 0.19602
O O_44_1 0.24477 0.12239 0.25000
O O_46_1 0.45717 0.22858 0.19286
Si Si5 0.28263 0.14131 0.05981
O O_56_1 0.36033 0.18017 0.10861
Si Si6 0.50040 0.25020 0.13656
O O_66_1 0.59008 0.40992 0.12488

_iza_sc_Energy_eV_TO2 = 0.809385

_iza_sc_FrameworkDensity = 22.972845

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 36 11.518643607 27.276233179 0.495972796 0.086571649 0.321149258 0.189462485 0.131941645 0.000000114 0.145407471 0.196016590 0.141314030 0.059805693 0.250199761 0.136562833 0.591437540 0.080535313 0.438847550 0.145747801 0.194769907 -0.039744125 0.364234619 0.226639960 0.230975758 0.175436133 0.202379967 0.027291740 0.202944241 0.220955985 0.045491175 0.122386072 0.228583754 0.192855903 0.180167309 0.108606199 0.409921678 0.124884317 0.809384705
# Graph Descriptor
# 194
# 6
# 15 15 16 16 16 16 
# 11
# 0 3 0
# 0 0 1
# 0 7 2
# 1 16 1
# 1 0 3
# 2 0 4
# 2 7 4
# 3 18 3
# 3 0 5
# 4 0 5
# 5 2 5