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194_6_101380664 Dupes Run TOTOPOL

Structure Data

Name

194_6_101380664

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

17.150

UC volume (Å³)

8396.385

avg. TD₁₀

714

Lattice Parameters

14.762

44.489

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 28 44 64 86 114 149 189 231 272 317 373 433
VS T1	4.4.6.6.6.12_{6}
CS T2	1 4 10 19 31 46 64 88 117 148 183 227 281 336 385 431
VS T2	4.6.4.10.6.6_{3}
CS T3	1 4 9 16 26 41 62 89 120 152 185 223 269 319 369 420
VS T3	4.4.4.6_{2}.6.10
CS T4	1 4 9 17 30 49 72 96 122 153 189 226 261 299 348 410
VS T4	4.4.4.10.6.8
CS T5	1 4 9 17 29 46 69 97 127 156 187 226 272 319 364 412
VS T5	4.4.4.8.6.10
CS T6	1 4 8 14 25 41 61 85 112 142 179 225 276 327 376 426
VS T6	4.4.4.6.4.6_{3}

Topological Spheres data

D_i	D_f	D_sf
8.80	3.81	3.81

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101380664_bgbmin.cif
# energy = 0.220280
#FD = 17.15 T-atoms/1000 Angstroms^3

_cell_length_a           14.7624
_cell_length_b           14.7624
_cell_length_c           44.4885
_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 0.34756 0.46516 0.00000
O O_11_1 0.41973 0.41973 0.00000
O O_11_2 0.40927 0.59073 0.00014
O O_12_1 0.29246 0.41967 0.02917
O O_13_1 0.41650 0.29660 0.03271
Si Si2 0.32509 0.45168 0.06300
O O_22_1 0.44804 0.55196 0.06598
O O_22_2 0.23940 0.47880 0.07757
O O_23_1 0.30560 0.33826 0.07502
Si Si3 0.37776 0.28561 0.06788
O O_33_1 0.32188 0.16094 0.07675
O O_34_1 0.47047 0.35312 0.09082
Si Si4 0.48466 0.33575 0.12598
O O_44_1 0.60742 0.39258 0.13357
O O_44_2 0.42810 0.21405 0.12980
O O_45_1 0.43048 0.36924 0.15151
Si Si5 0.44850 0.33740 0.18646
O O_55_1 0.55472 0.44528 0.19953
O O_55_2 0.46600 0.23300 0.18721
O O_56_1 0.33482 0.30500 0.20453
Si Si6 0.21125 0.20973 0.21378
O O_66_1 0.20575 0.20363 0.25000
O O_66_2 0.11583 0.23165 0.20246
O O_66_3 0.19183 0.09591 0.20167

_iza_sc_Energy_eV_TO2 = 0.220280

_iza_sc_FrameworkDensity = 17.150208

_iza_sc_avgTD10 = 713.167

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 41 61 85 112 142 179 225 276 327 376 426 
1 4 10 19 31 46 64 88 117 148 183 227 281 336 385 431 
1 4 10 18 28 44 64 86 114 149 189 231 272 317 373 433 
1 4 9 16 26 41 62 89 120 152 185 223 269 319 369 420 
1 4 9 17 29 46 69 97 127 156 187 226 272 319 364 412 
1 4 9 17 30 49 72 96 122 153 189 226 261 299 348 410

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{3}
4.6.4.10.6.6_{3}
4.4.6.6.6.12_{6}
4.4.4.6_{2}.6.10
4.4.4.8.6.10
4.4.4.10.6.8

#MMJT_TO_anneal_parms 61 14.762420871 44.488452437 0.347555122 0.465155159 0.000000022 0.325088695 0.451683933 0.063004425 0.377756920 0.285608083 0.067880018 0.484659120 0.335745033 0.125981463 0.448501883 0.337398361 0.186458651 0.211250218 0.209734414 0.213779271 0.419729828 0.590729353 0.000142580 0.292456353 0.419672513 0.029172599 0.416501911 0.296596026 0.032712403 0.551962051 0.065977955 0.478800529 0.077569125 0.305596922 0.338262067 0.075021011 0.160938075 0.076748117 0.470469135 0.353115672 0.090820238 0.392584457 0.133569940 0.214049662 0.129799449 0.430481570 0.369243045 0.151512593 0.445282279 0.199526487 0.232999756 0.187213325 0.334823924 0.305003575 0.204530444 0.205750992 0.203630541 0.231653663 0.202459243 0.095912935 0.201668291 0.220280393
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# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 2
# 2 37 2
# 2 0 3
# 3 34 3
# 3 37 3
# 3 0 4
# 4 34 4
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