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194_6_100425296 Dupes Run TOTOPOL

Structure Data

Name

194_6_100425296

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

20.049

UC volume (Å³)

7182.535

avg. TD₁₀

850

Lattice Parameters

22.778

15.985

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 29 52 78 104 138 181 230 283 334 385 447 520
VS T1	4.5.4.6.4.12_{2}
CS T2	1 4 10 21 37 57 80 106 140 184 232 280 330 384 441 505
VS T2	4.6.4.6.6.8
CS T3	1 4 9 17 31 50 73 104 143 185 227 274 331 392 455 520
VS T3	4.5.4.8_{2}.4.12
CS T4	1 4 9 17 30 48 70 102 142 180 219 264 317 375 437 512
VS T4	4.5.4.6.4.8_{2}
CS T5	1 4 10 18 33 54 79 111 146 180 224 279 331 388 448 517
VS T5	4.6.4.6.5.8_{2}
CS T6	1 4 10 20 33 51 77 109 143 184 225 267 325 393 464 522
VS T6	4.8.4.8_{2}.5.16_{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_100425296_bgbmin.cif
# energy = 0.671930
#FD = 20.05 T-atoms/1000 Angstroms^3

_cell_length_a           22.7783
_cell_length_b           22.7783
_cell_length_c           15.9847
_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 0.45174 0.42552 0.09019
O O_11_1 0.44545 0.44545 0.00000
O O_11_2 0.51445 0.48555 0.14116
O O_12_1 0.38105 0.39220 0.13786
O O_13_1 0.37577 0.47030 -0.04741
Si Si2 0.31597 0.39924 0.16075
O O_22_1 0.32977 0.43524 0.25000
O O_23_1 0.30994 0.45431 0.09682
O O_24_1 0.24791 0.32072 0.16761
Si Si3 0.30667 0.43543 0.00003
O O_35_1 0.27540 0.35415 -0.00758
O O_36_1 0.29478 0.47782 -0.07501
Si Si4 0.19264 0.23959 0.14356
O O_44_1 0.10665 0.21330 0.16341
O O_45_1 0.18333 0.25678 0.07269
O O_45_2 0.20267 0.22753 -0.08114
Si Si5 0.20612 0.28169 0.00000
O O_55_1 0.14983 0.29967 -0.03135
Si Si6 0.53394 0.32927 0.15336
O O_66_1 0.50250 0.32326 0.25000
O O_66_2 0.59148 0.40852 0.13458
O O_66_3 0.57393 0.28697 0.15598

_iza_sc_Energy_eV_TO2 = 0.671930

_iza_sc_FrameworkDensity = 20.048686

_iza_sc_avgTD10 = 849.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 48 70 102 142 180 219 264 317 375 437 512 
1 4 10 20 33 51 77 109 143 184 225 267 325 393 464 522 
1 4 10 18 33 54 79 111 146 180 224 279 331 388 448 517 
1 4 9 17 31 50 73 104 143 185 227 274 331 392 455 520 
1 4 9 16 29 52 78 104 138 181 230 283 334 385 447 520 
1 4 10 21 37 57 80 106 140 184 232 280 330 384 441 505

loop_
_iza_sc_VertexSymbols
4.5.4.6.4.8_{2}
4.8.4.8_{2}.5.16_{2}
4.6.4.6.5.8_{2}
4.5.4.8_{2}.4.12
4.5.4.6.4.12_{2}
4.6.4.6.6.8

#MMJT_TO_anneal_parms 59 22.778260799 15.984712304 0.451743421 0.425519504 0.090194902 0.315973570 0.399241172 0.160751182 0.306670980 0.435432000 0.000029892 0.192640001 0.239589053 0.143555840 0.206117309 0.281694890 0.000002644 0.533938750 0.329272344 0.153364272 0.445445591 0.485548782 0.141157219 0.381053446 0.392196141 0.137861401 0.375766222 0.470296672 -0.047407663 0.329769572 0.435242121 0.309944939 0.454311269 0.096820177 0.247910156 0.320718608 0.167605632 0.275400062 0.354148374 -0.007582238 0.294780516 0.477819193 -0.075005012 0.213301791 0.163405287 0.183330444 0.256782542 0.072694566 0.202666038 0.227525578 -0.081143179 0.299665976 -0.031350929 0.502501447 0.323258414 0.408521899 0.134581933 0.286966730 0.155984641 0.671930439
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 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 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 37 5