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194_6_100397449 Dupes Run TOTOPOL

Structure Data

Name

194_6_100397449

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

20.699

UC volume (Å³)

6956.798

avg. TD₁₀

825

Lattice Parameters

22.685

15.610

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 49 68 96 135 177 217 258 309 366 421 478
VS T1	4.6.4.6_{3}.6.10_{2}
CS T2	1 4 10 19 32 53 80 106 133 174 228 279 322 369 437 518
VS T2	4.4.6.8_{2}.6.8_{2}
CS T3	1 4 9 18 34 56 80 107 143 186 227 266 311 371 450 532
VS T3	4.6.4.6.4.8
CS T4	1 4 9 17 30 50 76 104 133 168 213 262 307 354 417 494
VS T4	4.4.4.6.6.10_{4}
CS T5	1 4 9 16 25 39 64 102 143 174 200 239 297 362 424 487
VS T5	4.6.4.6.4.6
CS T6	1 4 10 21 37 55 75 105 144 180 216 264 325 387 440 496
VS T6	4.4.6.6_{2}.6.12_{3}

Topological Spheres data

D_i	D_f	D_sf
8.42	2.41	1.65

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100397449_bgbmin.cif
# energy = 0.251186
#FD = 20.70 T-atoms/1000 Angstroms^3

_cell_length_a           22.6851
_cell_length_b           22.6851
_cell_length_c           15.6098
_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 0.45812 0.40855 0.08036
O O_11_1 0.44035 0.44035 0.00000
O O_11_2 0.53782 0.46218 0.10744
O O_12_1 0.40483 0.40305 0.15425
O O_13_1 0.33247 0.44460 -0.05418
Si Si2 0.34275 0.42127 0.15455
O O_22_1 0.31230 0.41218 0.25000
O O_23_1 0.28183 0.37315 0.09175
O O_24_1 0.36807 0.49764 0.12172
Si Si3 0.26294 0.39329 0.00000
O O_33_1 0.21198 0.42397 0.00799
O O_35_1 0.21795 0.32311 -0.05239
Si Si4 0.33555 0.54457 0.14831
O O_44_1 0.33664 0.54960 0.25000
O O_44_2 0.38064 0.61936 0.10772
O O_44_3 0.25743 0.51486 0.12000
Si Si5 0.18410 0.25192 0.00000
O O_55_1 0.25738 0.25738 0.00000
O O_55_2 0.12880 0.25761 0.06727
O O_56_1 0.15264 0.19086 -0.07404
Si Si6 0.13584 0.13109 0.15487
O O_66_1 0.16969 0.16272 0.25000
O O_66_2 0.07162 0.14323 0.13649
O O_66_3 0.10022 0.05011 0.16306

_iza_sc_Energy_eV_TO2 = 0.251186

_iza_sc_FrameworkDensity = 20.699122

_iza_sc_avgTD10 = 823.833

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 56 80 107 143 186 227 266 311 371 450 532 
1 4 10 19 32 53 80 106 133 174 228 279 322 369 437 518 
1 4 10 21 37 55 75 105 144 180 216 264 325 387 440 496 
1 4 9 16 25 39 64 102 143 174 200 239 297 362 424 487 
1 4 10 19 32 49 68 96 135 177 217 258 309 366 421 478 
1 4 9 17 30 50 76 104 133 168 213 262 307 354 417 494

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8
4.4.6.8_{2}.6.8_{2}
4.4.6.6_{2}.6.12_{3}
4.6.4.6.4.6
4.6.4.6_{3}.6.10_{2}
4.4.4.6.6.10_{4}

#MMJT_TO_anneal_parms 60 22.685135224 15.609794372 0.458121898 0.408548603 0.080362150 0.342754056 0.421270198 0.154550403 0.262941525 0.393293146 0.000004710 0.335550600 0.544573552 0.148308050 0.184096595 0.251918203 0.000000134 0.135835173 0.131094699 0.154867653 0.440345169 0.462181147 0.107443658 0.404826028 0.403045192 0.154254382 0.332469056 0.444600797 -0.054178199 0.312301996 0.412176833 0.281832070 0.373152703 0.091745241 0.368074734 0.497640247 0.121716474 0.423966913 0.007993093 0.217950471 0.323112702 -0.052391650 0.336643798 0.549598771 0.619357634 0.107722932 0.514864991 0.120002040 0.257381657 0.257606847 0.067265004 0.152639347 0.190862067 -0.074040396 0.169686781 0.162719549 0.143231073 0.136487011 0.050110095 0.163059869 0.251185596
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 7 4
# 4 35 4
# 4 7 5
# 5 26 5
# 5 35 5
# 5 37 5