Viewer

194_6_94656870 Dupes Run TOTOPOL

Structure Data

Name

194_6_94656870

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

22.818

UC volume (Å³)

6310.820

avg. TD₁₀

973

Lattice Parameters

22.508

14.384

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 36 60 86 120 164 211 263 321 378 442 518 608
VS T1	4.5.4.5_{2}.8.12_{2}
CS T2	1 4 10 20 36 63 92 121 161 211 265 325 388 455 524 594
VS T2	4.6.4.10.5_{2}.6
CS T3	1 4 10 20 35 58 88 127 171 216 265 319 385 457 535 614
VS T3	4.4.5.6.8.10
CS T4	1 4 10 20 34 58 89 119 161 212 255 304 369 438 514 603
VS T4	4.5.4.6.6.8
CS T5	1 4 11 21 35 58 87 119 159 204 250 309 381 444 509 598
VS T5	4.8.5.12_{10}.5_{2}.6
CS T6	1 4 11 20 39 59 88 127 162 196 261 321 380 449 527 596
VS T6	4.6.5.5.5.6

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_94656870_bgbmin.cif
# energy = 0.284280
#FD = 22.82 T-atoms/1000 Angstroms^3

_cell_length_a           22.5082
_cell_length_b           22.5082
_cell_length_c           14.3838
_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 0.41192 0.46583 0.09003
O O_11_1 0.42915 0.42915 0.00000
O O_11_2 0.48374 0.51626 0.14428
O O_12_1 0.35347 0.41090 0.15656
O O_13_1 0.37383 0.51022 0.07248
Si Si2 0.29148 0.33470 0.14393
O O_22_1 0.26518 0.30028 0.25000
O O_24_1 0.32995 0.30773 0.08710
O O_24_2 0.23295 0.31951 0.06326
Si Si3 0.33666 0.53277 0.00000
O O_33_1 0.38577 0.61423 -0.02195
O O_33_2 0.25733 0.51466 0.02680
O O_35_1 0.48739 0.33870 0.08537
Si Si4 0.30253 0.23556 0.05032
O O_45_1 0.35785 0.23302 0.10972
O O_46_1 0.21966 0.18847 0.09242
Si Si5 0.43364 0.28016 0.15237
O O_55_1 0.42972 0.31289 0.25000
O O_55_2 0.46785 0.23392 0.16387
Si Si6 0.13375 0.13199 0.10426
O O_66_1 0.11138 0.11138 0.00000
O O_66_2 0.07911 0.15822 0.14171
O O_66_3 0.12206 0.06103 0.15441

_iza_sc_Energy_eV_TO2 = 0.284280

_iza_sc_FrameworkDensity = 22.818040

_iza_sc_avgTD10 = 972.167

loop_
_iza_sc_CoordinationSequence
1 4 10 19 36 60 86 120 164 211 263 321 378 442 518 608 
1 4 11 21 35 58 87 119 159 204 250 309 381 444 509 598 
1 4 10 20 35 58 88 127 171 216 265 319 385 457 535 614 
1 4 11 20 39 59 88 127 162 196 261 321 380 449 527 596 
1 4 10 20 34 58 89 119 161 212 255 304 369 438 514 603 
1 4 10 20 36 63 92 121 161 211 265 325 388 455 524 594

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.8.12_{2}
4.8.5.12_{10}.5_{2}.6
4.4.5.6.8.10
4.6.5.5.5.6
4.5.4.6.6.8
4.6.4.10.5_{2}.6

#MMJT_TO_anneal_parms 59 22.508152266 14.383806631 0.411919926 0.465833386 0.090026771 0.291477946 0.334703018 0.143934431 0.336664690 0.532768028 0.000000114 0.302534769 0.235563465 0.050317766 0.433640859 0.280156293 0.152366363 0.133747998 0.131985299 0.104263959 0.429147013 0.516264555 0.144279622 0.353469922 0.410902047 0.156560711 0.373830938 0.510216062 0.072482006 0.265176943 0.300282045 0.329951450 0.307725659 0.087095875 0.232950017 0.319511893 0.063259947 0.614226747 -0.021945787 0.514656602 0.026800368 0.487388115 0.338700869 0.085367050 0.357854079 0.233021778 0.109724529 0.219660853 0.188473402 0.092419769 0.429715427 0.312893315 0.233923426 0.163872810 0.111377265 0.158216146 0.141714876 0.061029395 0.154409603 0.284279672
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 0 3
# 1 7 3
# 2 34 2
# 2 35 2
# 2 7 4
# 3 0 4
# 3 0 5
# 4 26 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5