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194_6_100583470 Dupes Run TOTOPOL

Structure Data

Name

194_6_100583470

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

19.486

UC volume (Å³)

7389.885

avg. TD₁₀

909

Lattice Parameters

23.815

15.046

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 55 80 108 145 188 236 290 351 417 483 551
VS T1	4.4.5_{2}.8_{3}.8_{2}.8_{2}
CS T2	1 4 10 21 36 58 88 121 160 206 255 302 352 418 494 569
VS T2	4.4.6.8_{3}.8_{2}.8_{3}
CS T3	1 4 11 21 33 50 73 104 145 190 237 296 358 416 479 541
VS T3	4.8.5.6.5.6
CS T4	1 4 10 21 36 55 80 108 141 187 243 302 361 418 477 547
VS T4	4.5_{2}.4.6.8_{2}.8_{4}
CS T5	1 4 10 19 32 49 79 116 153 187 242 300 360 410 466 537
VS T5	4.4.5.6.5.6_{2}
CS T6	1 4 10 23 40 57 85 124 166 206 245 296 363 433 502 576
VS T6	4.4.6_{2}.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
8.31	6.36	3.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100583470_bgbmin.cif
# energy = 0.294416
#FD = 19.49 T-atoms/1000 Angstroms^3

_cell_length_a           23.8149
_cell_length_b           23.8149
_cell_length_c           15.0456
_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 0.47290 0.39446 0.01143
O O_11_1 0.42900 0.42900 0.00000
O O_11_2 0.54836 0.45164 0.01769
O O_12_1 0.45082 0.36007 0.11168
O O_13_1 0.46694 0.34527 -0.07303
Si Si2 0.39595 0.29073 0.15322
O O_22_1 0.41631 0.27149 0.25000
O O_24_1 0.38022 0.24619 0.06960
O O_25_1 0.32363 0.27718 0.16209
Si Si3 0.28098 0.42770 0.13979
O O_33_1 0.29767 0.43092 0.25000
O O_33_2 0.22420 0.44841 0.12439
O O_34_1 0.35518 0.25285 -0.09987
Si Si4 0.32626 0.25099 0.00000
O O_44_1 0.31408 0.31408 0.00000
O O_46_1 0.18561 0.25770 0.01423
Si Si5 0.26593 0.19831 0.15604
O O_55_1 0.24383 0.17651 0.25000
O O_55_2 0.28323 0.14161 0.12889
O O_56_1 0.19940 0.18857 0.12903
Si Si6 0.15059 0.18938 0.06642
O O_66_1 0.12869 0.12869 0.00000
O O_66_2 0.09065 0.18129 0.12421

_iza_sc_Energy_eV_TO2 = 0.294416

_iza_sc_FrameworkDensity = 19.486074

_iza_sc_avgTD10 = 907.833

loop_
_iza_sc_CoordinationSequence
1 4 10 23 40 57 85 124 166 206 245 296 363 433 502 576 
1 4 10 19 33 55 80 108 145 188 236 290 351 417 483 551 
1 4 10 21 36 58 88 121 160 206 255 302 352 418 494 569 
1 4 10 19 32 49 79 116 153 187 242 300 360 410 466 537 
1 4 10 21 36 55 80 108 141 187 243 302 361 418 477 547 
1 4 11 21 33 50 73 104 145 190 237 296 358 416 479 541

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.5_{2}.8_{3}.8_{2}.8_{2}
4.4.6.8_{3}.8_{2}.8_{3}
4.4.5.6.5.6_{2}
4.5_{2}.4.6.8_{2}.8_{4}
4.8.5.6.5.6

#MMJT_TO_anneal_parms 58 23.814934537 15.045573153 0.472897710 0.394463946 0.011426020 0.395947891 0.290725339 0.153218596 0.280984596 0.427697707 0.139793134 0.326259496 0.250990135 0.000000036 0.265931480 0.198306341 0.156042092 0.150589243 0.189382685 0.066421110 0.429000599 0.451639211 0.017688320 0.450823364 0.360069726 0.111678726 0.466935261 0.345274580 -0.073034173 0.416310263 0.271485477 0.380217608 0.246189887 0.069600764 0.323625875 0.277182937 0.162090228 0.297672991 0.430919276 0.448406339 0.124386854 0.355178729 0.252852275 -0.099867317 0.314075858 0.185608467 0.257698293 0.014228031 0.243834853 0.176506071 0.141614060 0.128891268 0.199402590 0.188573883 0.129030495 0.128694732 0.181291975 0.124206879 0.294416124
# 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 3
# 1 0 4
# 2 26 2
# 2 35 2
# 2 7 3
# 3 7 3
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5