Viewer

194_6_95063195 Dupes Run TOTOPOL

Structure Data

Name

194_6_95063195

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

8.758

UC volume (Å³)

16441.471

avg. TD₁₀

336

Lattice Parameters

24.199

32.421

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 28 36 45 57 73 92 112 134 160 187 211
VS T1	4.4.4.20.4.20
CS T2	1 4 8 12 17 23 27 31 41 57 77 100 124 147 168 191
VS T2	4.4.4.4.6_{2}.20
CS T3	1 4 9 15 21 28 36 45 56 71 92 117 142 164 185 209
VS T3	4.6.4.6.4.20
CS T4	1 4 9 14 16 18 23 30 42 61 84 108 131 151 167 181
VS T4	4.4.4.6.8_{2}.12_{5}
CS T5	1 4 7 10 16 24 32 39 47 62 83 104 126 151 175 199
VS T5	4.4.4.4.4.20
CS T6	1 4 8 13 19 24 28 34 46 64 86 111 135 155 172 190
VS T6	4.4.4.6.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
17.47	16.86	8.27

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_95063195_bgbmin.cif
# energy = 0.131339
#FD = 8.76 T-atoms/1000 Angstroms^3

_cell_length_a           24.1988
_cell_length_b           24.1988
_cell_length_c           32.4207
_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 0.40748 0.45878 0.03376
O O_11_1 0.41115 0.41115 0.00000
O O_11_2 0.47586 0.52414 0.03448
O O_12_1 0.34978 0.47838 0.02268
O O_13_1 0.39744 0.42055 0.07861
Si Si2 0.33060 0.53603 0.03360
O O_22_1 0.39235 0.60765 0.02395
O O_22_2 0.26317 0.52633 0.01236
O O_24_1 0.31621 0.52967 0.08221
Si Si3 0.41032 0.45585 0.12270
O O_33_1 0.47939 0.52061 0.12056
O O_34_1 0.35085 0.46628 0.12682
O O_35_1 0.40942 0.41788 0.16510
Si Si4 0.35074 0.52970 0.12271
O O_44_1 0.41995 0.58005 0.11213
O O_46_1 0.33110 0.54984 0.16571
Si Si5 0.40839 0.45969 0.20649
O O_55_1 0.41528 0.42948 0.25000
O O_55_2 0.46682 0.53318 0.20330
O O_56_1 0.34035 0.45913 0.20737
Si Si6 0.31027 0.50626 0.20773
O O_66_1 0.33363 0.54866 0.25000
O O_66_2 0.23261 0.46523 0.20784

_iza_sc_Energy_eV_TO2 = 0.131339

_iza_sc_FrameworkDensity = 8.758352

_iza_sc_avgTD10 = 334.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 28 36 45 57 73 92 112 134 160 187 211 
1 4 9 15 21 28 36 45 56 71 92 117 142 164 185 209 
1 4 7 10 16 24 32 39 47 62 83 104 126 151 175 199 
1 4 8 13 19 24 28 34 46 64 86 111 135 155 172 190 
1 4 8 12 17 23 27 31 41 57 77 100 124 147 168 191 
1 4 9 14 16 18 23 30 42 61 84 108 131 151 167 181

loop_
_iza_sc_VertexSymbols
4.4.4.20.4.20
4.6.4.6.4.20
4.4.4.4.4.20
4.4.4.6.4.6_{2}
4.4.4.4.6_{2}.20
4.4.4.6.8_{2}.12_{5}

#MMJT_TO_anneal_parms 60 24.198802597 32.420650902 0.407480654 0.458778141 0.033762877 0.330604684 0.536026435 0.033603773 0.410317802 0.455853622 0.122703023 0.350744549 0.529702480 0.122706562 0.408386977 0.459691822 0.206487834 0.310269505 0.506258855 0.207727727 0.411148882 0.524139220 0.034478617 0.349783340 0.478382651 0.022675922 0.397439745 0.420551468 0.078606700 0.607653706 0.023951398 0.526333907 0.012361219 0.316213891 0.529671820 0.082212836 0.520606445 0.120560621 0.350847314 0.466282327 0.126822302 0.409418334 0.417880957 0.165101180 0.580046137 0.112125842 0.331100562 0.549843627 0.165711772 0.415284581 0.429482887 0.533183460 0.203302083 0.340345725 0.459131707 0.207367079 0.333634601 0.548662318 0.465227756 0.207841133 0.131338753
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 35 5