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194_6_103136700 Dupes Run TOTOPOL

Structure Data

Name

194_6_103136700

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

19.494

UC volume (Å³)

7386.748

avg. TD₁₀

770

Lattice Parameters

21.434

18.567

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 25 42 66 90 116 151 200 258 317 370 417 473
VS T1	4.4.6.6_{3}.6_{2}.12_{5}
CS T2	1 4 10 20 33 51 75 102 135 176 221 269 321 382 457 536
VS T2	4.6.4.6_{2}.8.8_{2}
CS T3	1 4 9 18 33 52 75 105 139 175 218 270 329 393 458 520
VS T3	4.4.4.6_{2}.12.0
CS T4	1 4 8 14 25 40 57 79 108 142 185 239 293 343 397 459
VS T4	4.4.4.6_{2}.4.6_{2}
CS T5	1 4 10 19 29 45 70 98 128 164 210 264 321 381 447 521
VS T5	4.6.4.6_{4}.6.8_{2}
CS T6	1 4 10 19 31 47 66 93 130 173 221 268 314 368 433 510
VS T6	4.6_{2}.4.8.6.6_{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_103136700_bgbmin.cif
# energy = 0.577677
#FD = 19.49 T-atoms/1000 Angstroms^3

_cell_length_a           21.4336
_cell_length_b           21.4336
_cell_length_c           18.5666
_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 0.39201 0.45790 0.00001
O O_11_1 0.37823 0.37823 0.00000
O O_11_2 0.46596 0.53404 0.00695
O O_12_1 0.32891 0.46502 -0.04438
O O_13_1 0.44331 0.42027 0.07716
Si Si2 0.29076 0.44564 0.02931
O O_22_1 0.23852 0.47705 0.03399
O O_23_1 0.35551 0.48602 0.08210
O O_24_1 0.25423 0.36130 0.04286
Si Si3 0.40350 0.45781 0.12270
O O_33_1 0.46992 0.53008 0.16516
O O_35_1 0.33169 0.39236 0.16682
Si Si4 0.20774 0.29096 0.00008
O O_44_1 0.23572 0.23572 0.00000
O O_44_2 0.12500 0.25001 0.02724
O O_46_1 0.31110 0.21751 0.08957
Si Si5 0.23954 0.32928 0.16843
O O_55_1 0.22759 0.32280 0.25000
O O_55_2 0.17540 0.35079 0.14879
O O_56_1 0.21784 0.24265 0.15110
Si Si6 0.26218 0.19705 0.16586
O O_66_1 0.29974 0.22031 0.25000
O O_66_2 0.21441 0.10720 0.16635

_iza_sc_Energy_eV_TO2 = 0.577677

_iza_sc_FrameworkDensity = 19.494372

_iza_sc_avgTD10 = 769.167

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 40 57 79 108 142 185 239 293 343 397 459 
1 4 10 17 25 42 66 90 116 151 200 258 317 370 417 473 
1 4 10 19 31 47 66 93 130 173 221 268 314 368 433 510 
1 4 10 19 29 45 70 98 128 164 210 264 321 381 447 521 
1 4 10 20 33 51 75 102 135 176 221 269 321 382 457 536 
1 4 9 18 33 52 75 105 139 175 218 270 329 393 458 520

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.6_{2}
4.4.6.6_{3}.6_{2}.12_{5}
4.6_{2}.4.8.6.6_{2}
4.6.4.6_{4}.6.8_{2}
4.6.4.6_{2}.8.8_{2}
4.4.4.6_{2}.12.0

#MMJT_TO_anneal_parms 59 21.433589115 18.566618229 0.392013878 0.457904759 0.000009161 0.290762805 0.445641270 0.029308174 0.403499355 0.457811655 0.122696748 0.207738377 0.290956774 0.000079488 0.239539319 0.329277470 0.168430645 0.262184236 0.197046141 0.165857350 0.378228776 0.534038510 0.006952242 0.328911054 0.465024895 -0.044375232 0.443305183 0.420268680 0.077163191 0.477046958 0.033991290 0.355507543 0.486018186 0.082097280 0.254228808 0.361304215 0.042862714 0.530078549 0.165156616 0.331687307 0.392363258 0.166817095 0.235716928 0.250006919 0.027241547 0.311102447 0.217508832 0.089566973 0.227593614 0.322795472 0.350793770 0.148787319 0.217842605 0.242649524 0.151096821 0.299744517 0.220311293 0.107204436 0.166353366 0.577676863
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 7 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 37 5