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194_6_92968140 Dupes Run TOTOPOL

Structure Data

Name

194_6_92968140

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

12.823

UC volume (Å³)

11230.067

avg. TD₁₀

532

Lattice Parameters

26.527

18.428

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 25 39 48 61 90 118 145 183 226 270 305 348
VS T1	4.4.4.8.5.18_{4}
CS T2	1 4 9 12 21 32 40 59 88 112 138 159 203 242 283 334
VS T2	4.4.4.5.5.5
CS T3	1 4 10 15 21 31 45 64 89 115 138 171 211 253 290 345
VS T3	4.5_{4}.4.16_{34}.5_{2}.8_{2}
CS T4	1 4 10 16 23 32 47 70 90 109 139 176 215 264 305 346
VS T4	4.6_{2}.4.8.5_{2}.6_{2}
CS T5	1 4 9 15 20 28 45 65 82 103 135 178 215 237 267 318
VS T5	4.4.4.6_{2}.6_{2}.16_{13}
CS T6	1 4 9 12 23 33 45 62 83 113 150 167 208 252 296 344
VS T6	4.5.4.5_{2}.4.5_{3}

Topological Spheres data

D_i	D_f	D_sf
11.57	8.28	5.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_92968140_bgbmin.cif
# energy = 0.144089
#FD = 12.82 T-atoms/1000 Angstroms^3

_cell_length_a           26.5267
_cell_length_b           26.5267
_cell_length_c           18.4283
_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 0.45633 0.43446 0.08284
O O_11_1 0.45228 0.45228 0.00000
O O_11_2 0.52221 0.47779 0.11253
O O_12_1 0.43987 0.36574 0.08540
O O_13_1 0.40917 0.44191 0.13134
Si Si2 0.38421 0.31859 0.03711
O O_22_1 0.35710 0.35710 0.00000
O O_24_1 0.33533 0.26302 0.09031
O O_25_1 0.40725 0.28999 -0.02317
Si Si3 0.34536 0.39904 0.16688
O O_33_1 0.35346 0.38545 0.25000
O O_34_1 0.31220 0.33863 0.12283
O O_35_1 0.30393 0.42827 0.16266
Si Si4 0.28107 0.27372 0.08669
O O_44_1 0.26344 0.26344 0.00000
O O_46_1 0.22191 0.23370 0.13675
Si Si5 0.25498 0.39868 0.09868
O O_55_1 0.21447 0.42894 0.09401
O O_56_1 0.21302 0.32961 0.11581
Si Si6 0.18900 0.27077 0.16546
O O_66_1 0.20616 0.28906 0.25000
O O_66_2 0.11753 0.23505 0.15776

_iza_sc_Energy_eV_TO2 = 0.144089

_iza_sc_FrameworkDensity = 12.822781

_iza_sc_avgTD10 = 531.167

loop_
_iza_sc_CoordinationSequence
1 4 9 15 25 39 48 61 90 118 145 183 226 270 305 348 
1 4 9 12 23 33 45 62 83 113 150 167 208 252 296 344 
1 4 10 16 23 32 47 70 90 109 139 176 215 264 305 346 
1 4 9 12 21 32 40 59 88 112 138 159 203 242 283 334 
1 4 10 15 21 31 45 64 89 115 138 171 211 253 290 345 
1 4 9 15 20 28 45 65 82 103 135 178 215 237 267 318

loop_
_iza_sc_VertexSymbols
4.4.4.8.5.18_{4}
4.5.4.5_{2}.4.5_{3}
4.6_{2}.4.8.5_{2}.6_{2}
4.4.4.5.5.5
4.5_{4}.4.16_{34}.5_{2}.8_{2}
4.4.4.6_{2}.6_{2}.16_{13}

#MMJT_TO_anneal_parms 57 26.526661511 18.428264185 0.456325019 0.434456703 0.082842426 0.384208967 0.318593734 0.037112498 0.345360813 0.399039829 0.166884968 0.281074342 0.273722303 0.086688575 0.254979132 0.398683578 0.098681438 0.189001215 0.270774881 0.165458437 0.452276591 0.477788906 0.112528737 0.439874476 0.365738208 0.085400514 0.409165521 0.441910887 0.131335149 0.357102101 0.335331873 0.263020666 0.090306524 0.407249621 0.289986057 -0.023171827 0.353459907 0.385448765 0.312203548 0.338630247 0.122828579 0.303932499 0.428273001 0.162664705 0.263435646 0.221905719 0.233702195 0.136746883 0.428937811 0.094008558 0.213020920 0.329606672 0.115806733 0.206160346 0.289064788 0.235053789 0.157760473 0.144089074
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 0 5
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5