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194_6_101165080 Dupes Run TOTOPOL

Structure Data

Name

194_6_101165080

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

11.397

UC volume (Å³)

12635.433

avg. TD₁₀

546

Lattice Parameters

35.453

11.608

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 34 47 63 83 103 124 153 187 221 257 299
VS T1	4.4.4.8_{2}.6.6_{2}
CS T2	1 4 10 19 28 40 60 81 96 114 144 177 205 233 269 321
VS T2	4.8.4.8_{3}.8_{2}.8_{3}
CS T3	1 4 8 13 21 33 48 63 77 94 117 145 178 217 260 301
VS T3	4.4.4.6.4.12
CS T4	1 4 8 15 29 46 60 74 91 108 129 163 207 248 277 301
VS T4	4.4.4.8.4.8_{5}
CS T5	1 4 9 18 29 37 48 71 106 140 160 173 194 231 285 349
VS T5	4.4.4.8.6_{2}.8
CS T6	1 4 8 13 21 33 47 58 71 101 141 167 179 197 234 291
VS T6	4.4.4.6.4.8_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101165080_bgbmin.cif
# energy = 0.317872
#FD = 11.40 T-atoms/1000 Angstroms^3

_cell_length_a           35.4533
_cell_length_b           35.4533
_cell_length_c           11.6077
_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 0.47984 0.43197 0.03256
O O_11_1 0.43899 0.43899 0.00000
O O_11_2 0.52359 0.47641 0.08684
O O_12_1 0.46474 0.38091 0.09498
O O_13_1 0.42964 0.49178 0.09663
Si Si2 0.46501 0.33116 0.11271
O O_22_1 0.44880 0.31383 0.25000
O O_24_1 0.34311 0.51637 -0.10653
O O_25_1 0.43948 0.29380 0.00232
Si Si3 0.40400 0.51402 0.14168
O O_33_1 0.37797 0.48933 0.25000
O O_33_2 0.43482 0.56518 0.14781
O O_34_1 0.36924 0.50791 0.06867
Si Si4 0.37362 0.54545 0.00000
O O_44_1 0.42176 0.57824 -0.05449
O O_46_1 0.35546 0.57147 0.05919
Si Si5 0.26821 0.44819 0.11354
O O_55_1 0.27373 0.43301 0.25000
O O_55_2 0.21560 0.43121 0.08820
O O_56_1 0.29004 0.49966 0.12346
Si Si6 0.31250 0.55142 0.12259
O O_66_1 0.32253 0.57124 0.25000
O O_66_2 0.28303 0.56606 0.05373

_iza_sc_Energy_eV_TO2 = 0.317872

_iza_sc_FrameworkDensity = 11.396580

_iza_sc_avgTD10 = 545.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 29 37 48 71 106 140 160 173 194 231 285 349 
1 4 10 19 28 40 60 81 96 114 144 177 205 233 269 321 
1 4 8 13 21 33 47 58 71 101 141 167 179 197 234 291 
1 4 9 16 24 34 47 63 83 103 124 153 187 221 257 299 
1 4 8 15 29 46 60 74 91 108 129 163 207 248 277 301 
1 4 8 13 21 33 48 63 77 94 117 145 178 217 260 301

loop_
_iza_sc_VertexSymbols
4.4.4.8.6_{2}.8
4.8.4.8_{3}.8_{2}.8_{3}
4.4.4.6.4.8_{4}
4.4.4.8_{2}.6.6_{2}
4.4.4.8.4.8_{5}
4.4.4.6.4.12

#MMJT_TO_anneal_parms 60 35.453269333 11.607661841 0.479836315 0.431972929 0.032559341 0.465014243 0.331162921 0.112714572 0.404000952 0.514024336 0.141684238 0.373616329 0.545451084 0.000000177 0.268207890 0.448192113 0.113543727 0.312501031 0.551415169 0.122593796 0.438989774 0.476409728 0.086844679 0.464735774 0.380912091 0.094983282 0.429636742 0.491775099 0.096627115 0.448800843 0.313826499 0.343114626 0.516373786 -0.106528918 0.439476054 0.293803471 0.002324900 0.377969125 0.489329758 0.565181081 0.147807931 0.369237299 0.507914722 0.068668696 0.578236993 -0.054485749 0.355464767 0.571467688 0.059190498 0.273731069 0.433006032 0.431206650 0.088197156 0.290040648 0.499663910 0.123458678 0.322534067 0.571238778 0.566059590 0.053732905 0.317871704
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 7 3
# 1 7 4
# 2 26 2
# 2 34 2
# 2 0 3
# 3 34 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5