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194_6_100454326 Dupes Run TOTOPOL

Structure Data

Name

194_6_100454326

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

14.330

UC volume (Å³)

10049.073

avg. TD₁₀

500

Lattice Parameters

28.218

14.573

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 24 36 50 67 82 96 117 143 172 208 243 267
VS T1	4.4.4.6_{2}.4.10
CS T2	1 4 10 18 26 37 50 64 85 107 118 129 158 197 236 281
VS T2	4.6.4.8_{2}.8_{2}.8_{2}
CS T3	1 4 9 16 24 32 41 54 72 92 113 137 162 184 208 244
VS T3	4.4.4.6.6.6
CS T4	1 4 10 20 30 37 47 64 82 99 122 147 166 192 235 281
VS T4	4.6.4.8_{2}.6.8_{2}
CS T5	1 4 9 17 29 42 50 54 64 87 120 155 184 202 216 244
VS T5	4.4.4.6.6.10
CS T6	1 4 8 14 25 40 56 72 87 100 116 142 176 213 249 278
VS T6	4.4.4.4.6_{2}.10

Topological Spheres data

D_i	D_f	D_sf
19.70	19.00	1.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100454326_bgbmin.cif
# energy = 0.272627
#FD = 14.33 T-atoms/1000 Angstroms^3

_cell_length_a           28.2179
_cell_length_b           28.2179
_cell_length_c           14.5729
_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 0.48927 0.42312 0.00010
O O_11_1 0.45658 0.45658 0.00000
O O_11_2 0.54696 0.45304 -0.04704
O O_12_1 0.49960 0.39987 0.09875
O O_13_1 0.45502 0.38488 -0.08145
Si Si2 0.44704 0.35331 0.14243
O O_22_1 0.45434 0.33735 0.25000
O O_23_1 0.41433 0.38705 0.14750
O O_24_1 0.30542 0.43042 -0.06067
Si Si3 0.42727 0.45237 0.15662
O O_33_1 0.40131 0.45719 0.25000
O O_33_2 0.49455 0.50545 0.15569
Si Si4 0.28887 0.47112 0.00000
O O_44_1 0.22229 0.44458 0.01086
O O_45_1 0.31979 0.49758 0.09723
O O_46_1 0.31003 0.52290 -0.06687
Si Si5 0.33395 0.55780 0.13971
O O_55_1 0.33718 0.55517 0.25000
O O_55_2 0.39275 0.60725 0.10190
O O_55_3 0.28509 0.57017 0.11263
Si Si6 0.56508 0.33066 0.15127
O O_66_1 0.53435 0.31577 0.25000
O O_66_2 0.60410 0.39590 0.14375
O O_66_3 0.60076 0.30038 0.14454

_iza_sc_Energy_eV_TO2 = 0.272627

_iza_sc_FrameworkDensity = 14.329678

_iza_sc_avgTD10 = 498.833

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 36 50 67 82 96 117 143 172 208 243 267 
1 4 10 18 26 37 50 64 85 107 118 129 158 197 236 281 
1 4 8 14 25 40 56 72 87 100 116 142 176 213 249 278 
1 4 10 20 30 37 47 64 82 99 122 147 166 192 235 281 
1 4 9 17 29 42 50 54 64 87 120 155 184 202 216 244 
1 4 9 16 24 32 41 54 72 92 113 137 162 184 208 244

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.10
4.6.4.8_{2}.8_{2}.8_{2}
4.4.4.4.6_{2}.10
4.6.4.8_{2}.6.8_{2}
4.4.4.6.6.10
4.4.4.6.6.6

#MMJT_TO_anneal_parms 61 28.217854484 14.572948909 0.489269618 0.423116942 0.000099661 0.447041637 0.353305325 0.142429563 0.427272569 0.452368250 0.156616180 0.288874381 0.471122437 0.000000806 0.333952821 0.557796964 0.139711546 0.565079351 0.330655691 0.151273958 0.456581323 0.453038922 -0.047037637 0.499599728 0.399872606 0.098753467 0.455024640 0.384878678 -0.081451015 0.454335099 0.337347211 0.414331478 0.387047900 0.147503245 0.305421433 0.430420258 -0.060674094 0.401314385 0.457194096 0.505446065 0.155688212 0.444579203 0.010855853 0.319788992 0.497576517 0.097226822 0.310034362 0.522897894 -0.066867650 0.337182853 0.555172030 0.607249474 0.101902939 0.570174568 0.112630384 0.534351668 0.315772580 0.395899578 0.143746579 0.300377804 0.144535217 0.272626793
# 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 0 2
# 1 7 3
# 2 26 2
# 2 34 2
# 3 35 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 37 5