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194_6_100354081 Dupes Run TOTOPOL

Structure Data

Name

194_6_100354081

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

15.642

UC volume (Å³)

9206.211

avg. TD₁₀

632

Lattice Parameters

22.980

20.130

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 28 42 57 74 100 141 193 242 284 330 378 414
VS T1	4.6.4.6.6_{2}.12_{6}
CS T2	1 4 8 14 26 42 58 79 106 128 145 177 234 301 366 433
VS T2	4.4.4.18_{4}.4_{2}.8
CS T3	1 4 9 16 25 39 60 81 101 132 173 211 248 300 369 428
VS T3	4.8.4_{2}.6.6.12_{6}
CS T4	1 4 10 19 29 39 51 73 107 142 178 228 283 324 355 396
VS T4	4.4.6.6.6.8_{2}
CS T5	1 4 9 16 25 36 48 62 85 124 176 231 282 324 353 376
VS T5	4.4.4.6.6.6
CS T6	1 4 7 14 27 40 56 78 105 133 161 202 258 317 361 409
VS T6	4.4.4.4_{2}.4.6

Topological Spheres data

D_i	D_f	D_sf
11.38	6.34	3.25

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100354081_bgbmin.cif
# energy = 0.281794
#FD = 15.64 T-atoms/1000 Angstroms^3

_cell_length_a           22.9800
_cell_length_b           22.9800
_cell_length_c           20.1303
_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 0.40074 0.47161 0.03908
O O_11_1 0.44503 0.44503 0.00000
O O_11_2 0.44620 0.55380 0.04138
O O_12_1 0.37716 0.43999 0.11870
O O_13_1 0.33598 0.44610 -0.01102
Si Si2 0.34375 0.37069 0.16864
O O_22_1 0.36758 0.38446 0.25000
O O_23_1 0.36827 0.32189 0.12729
O O_24_1 0.25906 0.33429 0.16789
Si Si3 0.37097 0.30505 0.04412
O O_33_1 0.33441 0.33441 0.00000
O O_35_1 0.32529 0.22749 0.02541
Si Si4 0.19819 0.26293 0.13673
O O_44_1 0.13390 0.26780 0.10152
O O_45_1 0.23751 0.23191 0.10033
O O_46_1 0.16708 0.20381 0.18566
Si Si5 0.24663 0.18977 0.04638
O O_55_1 0.19177 0.19177 0.00000
O O_55_2 0.22615 0.11308 0.06112
Si Si6 0.12068 0.12343 0.17628
O O_66_1 0.10425 0.10474 0.25000
O O_66_2 0.05198 0.10396 0.13609
O O_66_3 0.15260 0.07630 0.15746

_iza_sc_Energy_eV_TO2 = 0.281794

_iza_sc_FrameworkDensity = 15.641651

_iza_sc_avgTD10 = 630.833

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 42 58 79 106 128 145 177 234 301 366 433 
1 4 9 16 25 39 60 81 101 132 173 211 248 300 369 428 
1 4 7 14 27 40 56 78 105 133 161 202 258 317 361 409 
1 4 10 19 29 39 51 73 107 142 178 228 283 324 355 396 
1 4 10 18 28 42 57 74 100 141 193 242 284 330 378 414 
1 4 9 16 25 36 48 62 85 124 176 231 282 324 353 376

loop_
_iza_sc_VertexSymbols
4.4.4.18_{4}.4_{2}.8
4.8.4_{2}.6.6.12_{6}
4.4.4.4_{2}.4.6
4.4.6.6.6.8_{2}
4.6.4.6.6_{2}.12_{6}
4.4.4.6.6.6

#MMJT_TO_anneal_parms 58 22.979981698 20.130283931 0.400741590 0.471613938 0.039075832 0.343746646 0.370690236 0.168637309 0.370965088 0.305052486 0.044118705 0.198190622 0.262929179 0.136734096 0.246629965 0.189770797 0.046383091 0.120682570 0.123433685 0.176277730 0.445033388 0.553803697 0.041383693 0.377161218 0.439987762 0.118698105 0.335981996 0.446099965 -0.011021792 0.367577860 0.384462444 0.368269530 0.321886884 0.127288701 0.259062738 0.334292731 0.167888399 0.334413236 0.325294461 0.227494967 0.025410140 0.267803648 0.101517198 0.237511060 0.231912832 0.100325114 0.167079848 0.203812011 0.185661386 0.191765830 0.113076363 0.061116269 0.104246312 0.104735450 0.103962051 0.136091353 0.076301199 0.157455383 0.281793706
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5