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194_6_103360461 Dupes Run TOTOPOL

Structure Data

Name

194_6_103360461

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

21.113

UC volume (Å³)

6820.473

avg. TD₁₀

902

Lattice Parameters

17.378

26.078

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 35 55 83 113 146 187 237 290 341 392 452 532
VS T1	4.6_{2}.6.6_{2}.8_{2}.10_{5}
CS T2	1 4 10 20 35 58 87 118 152 190 235 284 333 390 461 541
VS T2	4.4.6.6.6_{2}.10_{2}
CS T3	1 4 10 21 38 59 80 104 137 180 234 290 341 398 460 518
VS T3	4.6_{2}.4.8_{3}.6.6
CS T4	1 4 10 21 36 54 80 116 155 193 233 277 329 397 478 551
VS T4	4.6.4.6_{2}.6.8
CS T5	1 4 10 21 37 58 85 116 149 185 228 284 347 407 466 529
VS T5	4.6.4.8_{4}.6.6_{2}
CS T6	1 4 9 17 31 54 85 121 161 204 247 286 325 378 453 542
VS T6	4.4.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
7.47	2.17	1.80

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103360461_bgbmin.cif
# energy = 0.215049
#FD = 21.11 T-atoms/1000 Angstroms^3

_cell_length_a           17.3783
_cell_length_b           17.3783
_cell_length_c           26.0777
_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 0.37943 0.45337 0.04685
O O_11_1 0.42699 0.42699 0.00000
O O_11_2 0.44563 0.55437 0.06698
O O_12_1 0.32031 0.38229 0.09456
O O_13_1 0.44630 0.29906 -0.01505
Si Si2 0.25554 0.33134 0.14617
O O_22_1 0.18378 0.36757 0.16197
O O_24_1 0.19323 0.22614 0.14073
O O_25_1 0.32520 0.32817 0.18910
Si Si3 0.35779 0.25836 0.02049
O O_33_1 0.28488 0.28488 0.00000
O O_33_2 0.30610 0.15305 0.01994
O O_36_1 0.39779 0.29234 0.07633
Si Si4 0.15964 0.16558 0.19464
O O_44_1 0.18750 0.21914 0.25000
O O_44_2 0.05347 0.10694 0.19260
O O_44_3 0.19617 0.09808 0.19444
Si Si5 0.39692 0.28627 0.19217
O O_55_1 0.43047 0.29665 0.25000
O O_55_2 0.36226 0.18113 0.17535
O O_56_1 0.48526 0.34987 0.15993
Si Si6 0.49705 0.33591 0.10073
O O_66_1 0.56784 0.43216 0.07559
O O_66_2 0.53388 0.26694 0.09462

_iza_sc_Energy_eV_TO2 = 0.215049

_iza_sc_FrameworkDensity = 21.112825

_iza_sc_avgTD10 = 900.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 80 104 137 180 234 290 341 398 460 518 
1 4 11 22 35 55 83 113 146 187 237 290 341 392 452 532 
1 4 10 20 35 58 87 118 152 190 235 284 333 390 461 541 
1 4 9 17 31 54 85 121 161 204 247 286 325 378 453 542 
1 4 10 21 36 54 80 116 155 193 233 277 329 397 478 551 
1 4 10 21 37 58 85 116 149 185 228 284 347 407 466 529

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.6.6
4.6_{2}.6.6_{2}.8_{2}.10_{5}
4.4.6.6.6_{2}.10_{2}
4.4.4.6.6.6
4.6.4.6_{2}.6.8
4.6.4.8_{4}.6.6_{2}

#MMJT_TO_anneal_parms 60 17.378329965 26.077709339 0.379434716 0.453371498 0.046847725 0.255537757 0.331343349 0.146172699 0.357793869 0.258363786 0.020494023 0.159637133 0.165578187 0.194641603 0.396917994 0.286268747 0.192170422 0.497048360 0.335910480 0.100726711 0.426992054 0.554366905 0.066976095 0.320305968 0.382288913 0.094560884 0.446304820 0.299059000 -0.015046653 0.367567165 0.161974348 0.193232110 0.226141345 0.140734366 0.325195397 0.328172230 0.189098533 0.284877837 0.153048395 0.019941783 0.397789158 0.292335411 0.076328934 0.187501605 0.219143426 0.106943247 0.192602266 0.098084105 0.194437075 0.430473905 0.296645979 0.181129188 0.175345492 0.485257253 0.349865932 0.159926878 0.432160353 0.075585339 0.266940341 0.094616462 0.215049466
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 37 2
# 2 0 5
# 3 26 3
# 3 35 3
# 3 37 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5