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194_6_101534049 Dupes Run TOTOPOL

Structure Data

Name

194_6_101534049

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

22.039

UC volume (Å³)

6533.906

avg. TD₁₀

975

Lattice Parameters

22.177

15.340

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 59 90 129 163 203 256 313 374 435 511 593
VS T1	4.5.5.8.6_{2}.8
CS T2	1 4 11 23 40 64 93 128 166 207 255 309 368 435 510 591
VS T2	4.6.5_{2}.6.8.16
CS T3	1 4 11 23 39 61 89 125 167 209 255 311 374 439 507 584
VS T3	4.5.5.8_{2}.6_{2}.8_{3}
CS T4	1 4 10 19 36 63 91 122 161 208 259 309 368 435 509 588
VS T4	4.5.4.5.5.8
CS T5	1 4 11 22 38 61 89 126 167 210 260 317 380 446 516 592
VS T5	4.5.6.6.6.8
CS T6	1 4 9 17 30 53 83 114 154 205 261 317 375 441 514 590
VS T6	4.4.4.10.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
8.07	2.39	1.78

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101534049_bgbmin.cif
# energy = 0.294351
#FD = 22.04 T-atoms/1000 Angstroms^3

_cell_length_a           22.1770
_cell_length_b           22.1770
_cell_length_c           15.3404
_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 0.39340 0.46597 0.00000
O O_11_1 0.39292 0.39292 0.00000
O O_11_2 0.46758 0.53242 0.02228
O O_12_1 0.33254 0.47780 0.02660
O O_13_1 0.37584 0.45699 -0.10555
Si Si2 0.33047 0.52736 0.09657
O O_22_1 0.40781 0.59219 0.12104
O O_22_2 0.27702 0.55405 0.06931
O O_24_1 0.29883 0.47121 0.16916
Si Si3 0.37718 0.32888 0.14810
O O_33_1 0.37824 0.30065 0.25000
O O_34_1 0.34938 0.38382 0.16098
O O_35_1 0.26798 0.32510 -0.07528
Si Si4 0.27998 0.38977 0.16390
O O_44_1 0.23648 0.34935 0.25000
O O_45_1 0.23570 0.35420 0.07852
Si Si5 0.21204 0.29329 0.00993
O O_55_1 0.13886 0.27772 -0.02978
O O_56_1 0.19347 0.22042 0.07553
Si Si6 0.13385 0.13554 0.09604
O O_66_1 0.11042 0.11042 0.00000
O O_66_2 0.06448 0.12896 0.14526
O O_66_3 0.15880 0.07940 0.13289

_iza_sc_Energy_eV_TO2 = 0.294351

_iza_sc_FrameworkDensity = 22.038853

_iza_sc_avgTD10 = 974.167

loop_
_iza_sc_CoordinationSequence
1 4 10 19 36 63 91 122 161 208 259 309 368 435 509 588 
1 4 11 23 40 64 93 128 166 207 255 309 368 435 510 591 
1 4 11 22 37 59 90 129 163 203 256 313 374 435 511 593 
1 4 11 23 39 61 89 125 167 209 255 311 374 439 507 584 
1 4 11 22 38 61 89 126 167 210 260 317 380 446 516 592 
1 4 9 17 30 53 83 114 154 205 261 317 375 441 514 590

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.8
4.6.5_{2}.6.8.16
4.5.5.8.6_{2}.8
4.5.5.8_{2}.6_{2}.8_{3}
4.5.6.6.6.8
4.4.4.10.6.6_{2}

#MMJT_TO_anneal_parms 59 22.177044135 15.340359995 0.393397487 0.465967780 0.000000019 0.330473387 0.527355037 0.096569109 0.377182069 0.328884242 0.148097336 0.279984947 0.389766192 0.163903913 0.212036417 0.293287969 0.009931783 0.133846414 0.135543207 0.096036105 0.392922878 0.532417197 0.022279975 0.332540191 0.477801577 0.026600772 0.375837352 0.456986790 -0.105548751 0.592192985 0.121035100 0.554046321 0.069311960 0.298826346 0.471208785 0.169164042 0.378235029 0.300646296 0.349375001 0.383819205 0.160977072 0.267982984 0.325098474 -0.075278389 0.236480482 0.349349155 0.235696261 0.354202996 0.078519389 0.277716620 -0.029778618 0.193465932 0.220417695 0.075532274 0.110421946 0.128959678 0.145263628 0.079398804 0.132892548 0.294350856
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 26 2
# 2 0 3
# 2 7 4
# 3 26 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5