Viewer

194_6_100404809 Dupes Run TOTOPOL

Structure Data

Name

194_6_100404809

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

17.051

UC volume (Å³)

8445.093

avg. TD₁₀

727

Lattice Parameters

24.477

16.276

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 30 44 61 88 121 155 185 217 270 340 407 459
VS T1	4.4.6_{2}.6_{2}.6_{2}.6_{3}
CS T2	1 4 8 16 32 51 70 95 131 176 217 246 282 343 420 494
VS T2	4.4.4.8.4.12
CS T3	1 4 10 18 29 48 71 98 132 163 196 242 291 340 395 457
VS T3	4.6_{2}.4.8.6_{5}.12_{8}
CS T4	1 4 10 19 29 42 59 79 104 134 174 225 276 327 382 438
VS T4	4.4.6.6_{2}.6_{3}.8
CS T5	1 4 10 19 29 45 71 100 128 157 195 246 296 341 395 460
VS T5	4.6.4.8.6_{5}.8
CS T6	1 4 10 18 29 45 59 74 101 137 176 217 267 329 387 434
VS T6	4.6_{3}.4.8.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
9.55	6.23	2.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100404809_bgbmin.cif
# energy = 0.206767
#FD = 17.05 T-atoms/1000 Angstroms^3

_cell_length_a           24.4775
_cell_length_b           24.4775
_cell_length_c           16.2757
_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 0.46650 0.41010 0.06662
O O_11_1 0.44269 0.44269 0.00000
O O_11_2 0.53497 0.46503 0.10015
O O_12_1 0.41299 0.39223 0.14040
O O_13_1 0.35064 0.47499 -0.02834
Si Si2 0.33526 0.36372 0.15050
O O_22_1 0.31654 0.34784 0.25000
O O_23_1 0.30455 0.40768 0.10875
O O_24_1 0.30802 0.30168 0.09266
Si Si3 0.28293 0.43215 0.02128
O O_33_1 0.22872 0.45744 0.03364
O O_34_1 0.37733 0.25049 0.04543
Si Si4 0.31017 0.23739 0.07553
O O_45_1 0.29251 0.19939 0.16139
O O_46_1 0.26437 0.19483 0.00260
Si Si5 0.21710 0.16107 0.16146
O O_55_1 0.18741 0.14634 0.25000
O O_55_2 0.19068 0.09534 0.11207
O O_56_1 0.19694 0.20577 0.12575
Si Si6 0.15799 0.20186 0.05210
O O_66_1 0.13914 0.13914 0.00000
O O_66_2 0.09841 0.19682 0.09411

_iza_sc_Energy_eV_TO2 = 0.206767

_iza_sc_FrameworkDensity = 17.051386

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 51 70 95 131 176 217 246 282 343 420 494 
1 4 10 19 29 45 71 100 128 157 195 246 296 341 395 460 
1 4 10 18 29 48 71 98 132 163 196 242 291 340 395 457 
1 4 10 18 30 44 61 88 121 155 185 217 270 340 407 459 
1 4 10 19 29 42 59 79 104 134 174 225 276 327 382 438 
1 4 10 18 29 45 59 74 101 137 176 217 267 329 387 434

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12
4.6.4.8.6_{5}.8
4.6_{2}.4.8.6_{5}.12_{8}
4.4.6_{2}.6_{2}.6_{2}.6_{3}
4.4.6.6_{2}.6_{3}.8
4.6_{3}.4.8.6_{2}.6_{2}

#MMJT_TO_anneal_parms 58 24.477462260 16.275689184 0.466504878 0.410097409 0.066623490 0.335261803 0.363721453 0.150502191 0.282933906 0.432146753 0.021276639 0.310174592 0.237394361 0.075525380 0.217096018 0.161073408 0.161462452 0.157986147 0.201860818 0.052095819 0.442687251 0.465032296 0.100154217 0.412987084 0.392229451 0.140400301 0.350640616 0.474990113 -0.028340766 0.316544242 0.347840787 0.304550863 0.407678468 0.108754895 0.308015044 0.301680399 0.092661397 0.457440777 0.033637203 0.377334126 0.250492060 0.045434143 0.292506425 0.199391065 0.161391755 0.264368031 0.194834864 0.002601942 0.187414776 0.146336617 0.095338284 0.112066148 0.196938786 0.205768058 0.125754060 0.139138996 0.196817847 0.094109115 0.206766747
# 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 35 2
# 2 7 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5