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194_6_102074041 Dupes Run TOTOPOL

Structure Data

Name

194_6_102074041

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

15.300

UC volume (Å³)

9411.983

avg. TD₁₀

668

Lattice Parameters

22.018

22.418

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 68 92 116 144 180 221 266 318 379 440
VS T1	4.6.4.6_{4}.6.12_{2}
CS T2	1 4 10 17 23 36 58 82 105 130 167 214 259 301 346 401
VS T2	4.4.6_{2}.12_{4}.6_{3}.12_{5}
CS T3	1 4 9 17 29 45 65 92 126 157 185 224 277 328 365 411
VS T3	4.4.4.6_{2}.12.12
CS T4	1 4 9 16 25 40 62 84 109 146 191 229 256 296 362 425
VS T4	4.4.4.6_{2}.10.12
CS T5	1 4 9 16 27 42 57 77 106 140 178 217 260 308 356 410
VS T5	4.4.4.6.6.6_{2}
CS T6	1 4 8 13 22 36 51 68 94 127 160 193 235 291 346 390
VS T6	4.4.4.6_{2}.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
10.08	6.53	5.87

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102074041_bgbmin.cif
# energy = 0.269451
#FD = 15.30 T-atoms/1000 Angstroms^3

_cell_length_a           22.0178
_cell_length_b           22.0178
_cell_length_c           22.4183
_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 0.46830 0.40316 0.04169
O O_11_1 0.43990 0.43990 0.00000
O O_11_2 0.54976 0.45024 0.05057
O O_12_1 0.42386 0.40095 0.09310
O O_13_1 0.45741 0.32873 0.02228
Si Si2 0.40309 0.45428 0.11807
O O_22_1 0.46367 0.53633 0.10344
O O_23_1 0.32300 0.42951 0.09267
O O_24_1 0.40551 0.43623 0.18687
Si Si3 0.27672 0.41804 0.03084
O O_33_1 0.22456 0.44912 0.04001
O O_35_1 0.33955 0.23416 -0.00484
Si Si4 0.46063 0.40356 0.18578
O O_44_1 0.48151 0.39885 0.25000
O O_44_2 0.53900 0.46100 0.16008
O O_46_1 0.42317 0.31749 0.16890
Si Si5 0.27356 0.20473 0.04058
O O_55_1 0.22000 0.22000 0.00000
O O_55_2 0.24050 0.12025 0.04467
O O_56_1 0.29386 0.23809 0.11534
Si Si6 0.34562 0.24566 0.17917
O O_66_1 0.31734 0.24741 0.25000
O O_66_2 0.35893 0.17946 0.17675

_iza_sc_Energy_eV_TO2 = 0.269451

_iza_sc_FrameworkDensity = 15.299696

_iza_sc_avgTD10 = 666.833

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 36 51 68 94 127 160 193 235 291 346 390 
1 4 9 16 27 42 57 77 106 140 178 217 260 308 356 410 
1 4 10 17 23 36 58 82 105 130 167 214 259 301 346 401 
1 4 9 16 25 40 62 84 109 146 191 229 256 296 362 425 
1 4 10 19 30 46 68 92 116 144 180 221 266 318 379 440 
1 4 9 17 29 45 65 92 126 157 185 224 277 328 365 411

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.6_{2}
4.4.4.6.6.6_{2}
4.4.6_{2}.12_{4}.6_{3}.12_{5}
4.4.4.6_{2}.10.12
4.6.4.6_{4}.6.12_{2}
4.4.4.6_{2}.12.12

#MMJT_TO_anneal_parms 59 22.017764923 22.418296636 0.468304795 0.403162961 0.041690683 0.403092006 0.454277335 0.118068508 0.276722593 0.418044867 0.030836596 0.460627080 0.403560834 0.185779500 0.273560566 0.204734779 0.040580553 0.345620822 0.245662901 0.179169623 0.439901409 0.450243581 0.050566979 0.423857686 0.400949084 0.093097878 0.457413434 0.328733916 0.022281845 0.536328747 0.103442715 0.323001827 0.429511778 0.092673473 0.405505137 0.436225582 0.186872691 0.449117604 0.040005742 0.339552818 0.234164503 -0.004842724 0.481512649 0.398847782 0.460996315 0.160080377 0.423171932 0.317486879 0.168897624 0.220003601 0.120248815 0.044674811 0.293863365 0.238093480 0.115337077 0.317342555 0.247413551 0.179462652 0.176748863 0.269451015
# 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 0 2
# 1 0 3
# 2 35 2
# 2 7 4
# 3 26 3
# 3 34 3
# 3 0 5
# 4 7 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 37 5