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194_6_102081708 Dupes Run TOTOPOL

Structure Data

Name

194_6_102081708

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

14.548

UC volume (Å³)

9898.221

avg. TD₁₀

520

Lattice Parameters

20.880

26.217

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 22 35 54 69 80 101 134 164 188 221 267 312
VS T1	4.4.4.6_{4}.6.6_{2}
CS T2	1 4 9 16 25 38 54 67 79 100 132 164 191 225 271 315
VS T2	4.4.4.6_{2}.6_{5}.10
CS T3	1 4 10 15 23 39 54 65 80 105 134 161 189 223 267 316
VS T3	4.6.4.6_{2}.6.6
CS T4	1 4 8 13 21 34 52 69 80 94 124 164 196 220 256 312
VS T4	4.4.4.6_{4}.4.10
CS T5	1 4 10 19 28 36 47 66 90 112 134 163 199 235 269 306
VS T5	4.6_{3}.4.10.6.6
CS T6	1 4 9 16 24 33 45 62 81 97 117 151 191 223 251 289
VS T6	4.4.4.10.8_{3}.12_{4}

Topological Spheres data

D_i	D_f	D_sf
13.50	12.81	3.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102081708_bgbmin.cif
# energy = 0.279043
#FD = 14.55 T-atoms/1000 Angstroms^3

_cell_length_a           20.8797
_cell_length_b           20.8797
_cell_length_c           26.2167
_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 0.38869 0.46452 0.00000
O O_11_1 0.38600 0.38600 0.00000
O O_11_2 0.47374 0.52626 0.00392
O O_12_1 0.34083 0.47331 0.04513
O O_13_1 0.36642 0.47094 -0.05950
Si Si2 0.37807 0.47244 0.09968
O O_22_1 0.46687 0.53313 0.09852
O O_23_1 0.35860 0.38033 0.10643
O O_24_1 0.34375 0.50657 0.14376
Si Si3 0.42732 0.36182 0.11367
O O_35_1 0.46051 0.42310 0.15126
O O_36_1 0.43386 0.30534 0.15501
Si Si4 0.30698 0.46865 0.19755
O O_44_1 0.33812 0.51913 0.25000
O O_44_2 0.21709 0.43417 0.19328
O O_45_1 0.33260 0.40717 0.19931
Si Si5 0.42476 0.44486 0.19866
O O_55_1 0.44594 0.41838 0.25000
O O_55_2 0.46575 0.53425 0.20031
Si Si6 0.51588 0.33126 0.18830
O O_66_1 0.50188 0.32799 0.25000
O O_66_2 0.58533 0.41467 0.17341
O O_66_3 0.54068 0.27034 0.17537

_iza_sc_Energy_eV_TO2 = 0.279043

_iza_sc_FrameworkDensity = 14.548131

_iza_sc_avgTD10 = 519.167

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 69 80 94 124 164 196 220 256 312 
1 4 9 16 25 38 54 67 79 100 132 164 191 225 271 315 
1 4 10 15 23 39 54 65 80 105 134 161 189 223 267 316 
1 4 9 16 24 33 45 62 81 97 117 151 191 223 251 289 
1 4 9 15 22 35 54 69 80 101 134 164 188 221 267 312 
1 4 10 19 28 36 47 66 90 112 134 163 199 235 269 306

loop_
_iza_sc_VertexSymbols
4.4.4.6_{4}.4.10
4.4.4.6_{2}.6_{5}.10
4.6.4.6_{2}.6.6
4.4.4.10.8_{3}.12_{4}
4.4.4.6_{4}.6.6_{2}
4.6_{3}.4.10.6.6

#MMJT_TO_anneal_parms 60 20.879654186 26.216702601 0.388686935 0.464515591 0.000001877 0.378073091 0.472442881 0.099677708 0.427318321 0.361821180 0.113673736 0.306983889 0.468652589 0.197547830 0.424755247 0.444860000 0.198662560 0.515875712 0.331259448 0.188302687 0.386002567 0.526261340 0.003917500 0.340828361 0.473313261 0.045134987 0.366422739 0.470942801 -0.059504576 0.533126156 0.098523982 0.358600536 0.380326924 0.106432492 0.343752955 0.506569246 0.143759656 0.460510131 0.423103804 0.151262476 0.433864618 0.305343292 0.155012543 0.338123916 0.519131156 0.434173757 0.193275062 0.332604453 0.407173909 0.199310016 0.445944299 0.418379567 0.534251459 0.200311183 0.501876094 0.327988962 0.414665805 0.173407741 0.270338808 0.175373671 0.279042903
# 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 0 4
# 2 0 5
# 3 26 3
# 3 35 3
# 3 0 4
# 4 26 4
# 4 34 4
# 5 26 5
# 5 34 5
# 5 37 5