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194_6_99217827 Dupes Run TOTOPOL

Structure Data

Name

194_6_99217827

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

21.018

UC volume (Å³)

6851.397

avg. TD₁₀

792

Lattice Parameters

23.797

13.971

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 41 62 92 130 170 212 258 310 366 423 485
VS T1	4.4.4.8_{4}.6_{2}.16_{4}
CS T2	1 4 9 18 33 52 74 103 141 183 223 266 324 394 461 524
VS T2	4.4.4.8_{2}.12.16_{3}
CS T3	1 4 9 18 31 48 73 103 135 172 215 264 317 376 444 516
VS T3	4.4.4.8_{2}.8.8_{2}
CS T4	1 4 8 12 18 31 54 85 121 162 209 259 308 359 417 481
VS T4	4.4.4.6.4.6_{2}
CS T5	1 4 9 18 33 52 73 98 129 165 207 259 321 388 452 515
VS T5	4.4.4.8.8.12
CS T6	1 4 9 18 32 51 78 109 138 174 223 275 325 380 454 551
VS T6	4.4.4.8_{3}.8.8_{3}

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_99217827_bgbmin.cif
# energy = 0.579762
#FD = 21.02 T-atoms/1000 Angstroms^3

_cell_length_a           23.7967
_cell_length_b           23.7967
_cell_length_c           13.9706
_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 0.47347 0.40693 0.00000
O O_11_1 0.40172 0.40172 0.00000
O O_11_2 0.52524 0.47476 -0.04330
O O_12_1 0.48675 0.40490 0.11312
O O_13_1 0.36520 0.49361 0.07496
Si Si2 0.51473 0.36073 0.13552
O O_22_1 0.50906 0.34527 0.25000
O O_22_2 0.59366 0.40634 0.10255
O O_24_1 0.29509 0.45995 -0.07592
Si Si3 0.30143 0.48089 0.13671
O O_33_1 0.31842 0.49208 0.25000
O O_33_2 0.25719 0.51439 0.10345
O O_34_1 0.25948 0.40854 0.11459
Si Si4 0.25669 0.39593 0.00006
O O_44_1 0.18566 0.37132 -0.03141
O O_45_1 0.25381 0.32653 -0.01319
Si Si5 0.25547 0.18538 0.00003
O O_55_1 0.20731 0.20731 0.00000
O O_55_2 0.24590 0.12295 0.05956
O O_56_1 0.16334 0.21057 0.10358
Si Si6 0.12125 0.12563 0.10819
O O_66_1 0.10321 0.10321 0.00000
O O_66_2 0.05223 0.10446 0.15718
O O_66_3 0.14461 0.07230 0.15104

_iza_sc_Energy_eV_TO2 = 0.579762

_iza_sc_FrameworkDensity = 21.017636

_iza_sc_avgTD10 = 790.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 78 109 138 174 223 275 325 380 454 551 
1 4 9 18 33 52 73 98 129 165 207 259 321 388 452 515 
1 4 9 18 33 52 74 103 141 183 223 266 324 394 461 524 
1 4 9 18 31 48 73 103 135 172 215 264 317 376 444 516 
1 4 9 16 26 41 62 92 130 170 212 258 310 366 423 485 
1 4 8 12 18 31 54 85 121 162 209 259 308 359 417 481

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.8.8_{3}
4.4.4.8.8.12
4.4.4.8_{2}.12.16_{3}
4.4.4.8_{2}.8.8_{2}
4.4.4.8_{4}.6_{2}.16_{4}
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 59 23.796677474 13.970608987 0.473469945 0.406929454 0.000000962 0.514733129 0.360734175 0.135516191 0.301425125 0.480893610 0.136713640 0.256693529 0.395925538 0.000055088 0.255474196 0.185378117 0.000026540 0.121253060 0.125629472 0.108188804 0.401718435 0.474760407 -0.043298989 0.486752808 0.404897301 0.113117971 0.365200796 0.493607464 0.074962461 0.509062270 0.345267530 0.406337926 0.102553033 0.295086710 0.459950312 -0.075924861 0.318420101 0.492078142 0.514386215 0.103453089 0.259484405 0.408536332 0.114585974 0.371318077 -0.031407733 0.253811159 0.326533486 -0.013193638 0.207314183 0.122947774 0.059557767 0.163344866 0.210566955 0.103583515 0.103214640 0.104457492 0.157184414 0.072302862 0.151039481 0.579762165
# 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 34 1
# 1 7 3
# 2 26 2
# 2 35 2
# 2 0 3
# 3 35 3
# 3 7 4
# 4 7 4
# 4 37 4
# 4 7 5
# 5 7 5
# 5 35 5
# 5 37 5