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194_6_100609918 Dupes Run TOTOPOL

Structure Data

Name

194_6_100609918

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

19.818

UC volume (Å³)

7265.951

avg. TD₁₀

935

Lattice Parameters

19.592

21.857

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 55 75 102 147 202 259 314 363 418 486 566
VS T1	4.5.4.6.6.6
CS T2	1 4 9 18 35 61 88 113 148 198 252 308 370 444 530 608
VS T2	4.4.4.6.5.8
CS T3	1 4 11 22 34 54 86 120 155 199 261 324 381 443 507 582
VS T3	4.5.6.8.8.8_{2}
CS T4	1 4 10 20 36 57 83 114 150 195 246 309 384 449 512 594
VS T4	4.6.4.8.5.12
CS T5	1 4 10 19 32 53 83 120 159 201 251 309 374 442 514 598
VS T5	4.4.5.6.10.10
CS T6	1 4 9 18 34 56 83 120 168 218 261 303 358 428 510 597
VS T6	4.6.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
8.73	5.17	3.26

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100609918_bgbmin.cif
# energy = 0.221026
#FD = 19.82 T-atoms/1000 Angstroms^3

_cell_length_a           19.5924
_cell_length_b           19.5924
_cell_length_c           21.8568
_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 0.44576 0.40642 0.05976
O O_11_1 0.38774 0.38774 0.00000
O O_11_2 0.50055 0.49945 0.06170
O O_12_1 0.40874 0.38370 0.12732
O O_13_1 0.49766 0.36412 0.05049
Si Si2 0.34606 0.35468 0.18088
O O_22_1 0.38355 0.36271 0.25000
O O_24_1 0.30819 0.41422 0.17636
O O_25_1 0.28863 0.25945 0.16297
Si Si3 0.33571 0.51217 0.01486
O O_33_1 0.41081 0.58919 0.04406
O O_33_2 0.26549 0.53097 0.00432
O O_36_1 0.30455 0.43066 0.05661
Si Si4 0.33142 0.51029 0.17953
O O_44_1 0.33040 0.52875 0.25000
O O_44_2 0.42285 0.57715 0.15872
O O_44_3 0.26115 0.52231 0.14791
Si Si5 0.27177 0.21451 0.09446
O O_55_1 0.23011 0.11505 0.09735
O O_56_1 0.23178 0.25662 0.05619
O O_56_2 0.24366 0.34645 -0.04981
Si Si6 0.24448 0.34196 0.02565
O O_66_1 0.16484 0.32968 0.04874

_iza_sc_Energy_eV_TO2 = 0.221026

_iza_sc_FrameworkDensity = 19.818489

_iza_sc_avgTD10 = 934.167

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 55 75 102 147 202 259 314 363 418 486 566 
1 4 11 22 34 54 86 120 155 199 261 324 381 443 507 582 
1 4 10 19 32 53 83 120 159 201 251 309 374 442 514 598 
1 4 9 18 34 56 83 120 168 218 261 303 358 428 510 597 
1 4 10 20 36 57 83 114 150 195 246 309 384 449 512 594 
1 4 9 18 35 61 88 113 148 198 252 308 370 444 530 608

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.6
4.5.6.8.8.8_{2}
4.4.5.6.10.10
4.6.4.6.4.8
4.6.4.8.5.12
4.4.4.6.5.8

#MMJT_TO_anneal_parms 60 19.592376699 21.856824570 0.445758458 0.406420966 0.059755987 0.346062074 0.354682225 0.180882649 0.335707747 0.512169983 0.014864657 0.331422756 0.510285211 0.179525981 0.271765392 0.214512969 0.094455134 0.244479403 0.341962161 0.025646807 0.387743588 0.499445809 0.061704884 0.408737121 0.383703587 0.127315043 0.497663846 0.364115469 0.050487572 0.383549239 0.362706546 0.308192332 0.414222527 0.176364863 0.288630460 0.259448559 0.162971257 0.589193286 0.044056266 0.530974589 0.004323124 0.304548125 0.430656386 0.056613626 0.330404002 0.528745618 0.577151259 0.158716333 0.522306437 0.147911498 0.115053644 0.097354971 0.231783869 0.256621526 0.056188435 0.243661089 0.346447193 -0.049806178 0.329681973 0.048744634 0.221025552
# 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 34 2
# 2 35 2
# 2 0 5
# 3 26 3
# 3 34 3
# 3 35 3
# 4 37 4
# 4 0 5
# 4 7 5
# 5 35 5