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194_6_100425344 Dupes Run TOTOPOL

Structure Data

Name

194_6_100425344

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

14.346

UC volume (Å³)

10037.334

avg. TD₁₀

500

Lattice Parameters

26.425

16.598

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 17 28 40 58 77 102 135 158 186 227 267 307
VS T1	4.6.4.6_{4}.4_{2}.4_{2}
CS T2	1 4 9 15 21 29 43 62 80 103 135 161 188 231 277 322
VS T2	4.8.4_{2}.8.6_{3}.16_{27}
CS T3	1 4 8 13 20 29 40 58 87 112 128 156 199 239 275 318
VS T3	4.4.4.18.4_{2}.8
CS T4	1 4 9 15 23 34 43 55 82 112 136 168 206 242 278 318
VS T4	4.6_{6}.4.8.4.18
CS T5	1 4 8 11 16 29 45 60 80 103 132 169 197 227 275 320
VS T5	4.4.4.16_{27}.4_{2}.16_{54}
CS T6	1 4 8 13 23 32 41 60 83 110 135 160 201 241 272 315
VS T6	4.4_{2}.4.6_{3}.4.6_{6}

Topological Spheres data

D_i	D_f	D_sf
11.68	10.83	3.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100425344_bgbmin.cif
# energy = 0.209899
#FD = 14.35 T-atoms/1000 Angstroms^3

_cell_length_a           26.4253
_cell_length_b           26.4253
_cell_length_c           16.5977
_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 0.45534 0.43235 0.09102
O O_11_1 0.44981 0.44981 0.00000
O O_11_2 0.51869 0.48131 0.12675
O O_12_1 0.40027 0.42106 0.15514
O O_13_1 0.37235 0.45430 -0.07175
Si Si2 0.35083 0.44336 0.16534
O O_22_1 0.36473 0.48009 0.25000
O O_23_1 0.35965 0.48185 0.08421
O O_24_1 0.27884 0.39231 0.16571
Si Si3 0.33358 0.43232 0.01059
O O_35_1 0.32415 0.36718 0.04600
O O_36_1 0.42302 0.27170 0.01987
Si Si4 0.22147 0.32969 0.13388
O O_44_1 0.15838 0.31677 0.17239
O O_45_1 0.24130 0.28157 0.15100
O O_46_1 0.32355 0.21130 -0.03760
Si Si5 0.28987 0.29479 0.07678
O O_55_1 0.25483 0.25483 0.00000
O O_56_1 0.33515 0.27097 0.10144
Si Si6 0.35629 0.23093 0.04759
O O_66_1 0.34857 0.17429 0.09627

_iza_sc_Energy_eV_TO2 = 0.209899

_iza_sc_FrameworkDensity = 14.346431

_iza_sc_avgTD10 = 499.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 23 34 43 55 82 112 136 168 206 242 278 318 
1 4 9 15 21 29 43 62 80 103 135 161 188 231 277 322 
1 4 8 13 23 32 41 60 83 110 135 160 201 241 272 315 
1 4 8 13 20 29 40 58 87 112 128 156 199 239 275 318 
1 4 7 10 17 28 40 58 77 102 135 158 186 227 267 307 
1 4 8 11 16 29 45 60 80 103 132 169 197 227 275 320

loop_
_iza_sc_VertexSymbols
4.6_{6}.4.8.4.18
4.8.4_{2}.8.6_{3}.16_{27}
4.4_{2}.4.6_{3}.4.6_{6}
4.4.4.18.4_{2}.8
4.6.4.6_{4}.4_{2}.4_{2}
4.4.4.16_{27}.4_{2}.16_{54}

#MMJT_TO_anneal_parms 57 26.425337098 16.597661598 0.455343303 0.432350450 0.091015403 0.350828312 0.443359032 0.165335424 0.333584658 0.432318331 0.010590018 0.221473852 0.329689632 0.133876782 0.289872528 0.294785788 0.076784367 0.356289559 0.230929296 0.047585699 0.449807571 0.481310750 0.126746725 0.400267240 0.421063130 0.155139696 0.372345996 0.454300884 -0.071745725 0.364727165 0.480091573 0.359648291 0.481852877 0.084210735 0.278837049 0.392307245 0.165714422 0.324146259 0.367176525 0.046002977 0.423020873 0.271704823 0.019874394 0.316769813 0.172387657 0.241295562 0.281568324 0.151000504 0.323552608 0.211301874 -0.037601982 0.254831467 0.335151368 0.270969557 0.101441271 0.174285958 0.096269710 0.209899007
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 7 5
# 3 35 3
# 3 0 4
# 3 7 5
# 4 7 4
# 4 0 5
# 5 37 5