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194_6_100584560 Dupes Run TOTOPOL

Structure Data

Name

194_6_100584560

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

22.030

UC volume (Å³)

6536.468

avg. TD₁₀

910

Lattice Parameters

23.222

13.996

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 58 89 124 159 192 230 288 367 444 501 551
VS T1	4.4.4.8_{3}.8.8_{2}
CS T2	1 4 10 21 37 58 85 116 150 191 242 301 363 426 493 562
VS T2	4.6.4.6_{2}.6.6_{2}
CS T3	1 4 10 20 35 57 83 112 148 191 241 297 352 409 477 551
VS T3	4.6.4.6.6_{2}.12_{2}
CS T4	1 4 10 22 40 62 90 123 158 200 253 310 363 419 493 581
VS T4	4.4.6.6_{2}.6_{2}.8
CS T5	1 4 11 23 39 58 81 114 156 203 250 294 348 415 486 562
VS T5	4.8_{2}.6.8_{3}.6.8_{4}
CS T6	1 4 8 13 23 44 76 110 141 175 221 281 347 411 473 538
VS T6	4.4.4.6.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
4.63	2.39	1.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100584560_bgbmin.cif
# energy = 0.179746
#FD = 22.03 T-atoms/1000 Angstroms^3

_cell_length_a           23.2220
_cell_length_b           23.2220
_cell_length_c           13.9963
_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 0.46777 0.39414 0.00380
O O_11_1 0.41385 0.41385 0.00000
O O_11_2 0.53965 0.46035 -0.02000
O O_12_1 0.45355 0.37333 0.11704
O O_13_1 0.33435 0.44172 0.07721
Si Si2 0.42175 0.29715 0.13961
O O_22_1 0.43180 0.28518 0.25000
O O_24_1 0.47380 0.29009 0.07768
O O_25_1 0.34120 0.24913 0.10684
Si Si3 0.30279 0.47929 0.13776
O O_33_1 0.32644 0.49051 0.25000
O O_33_2 0.22139 0.44278 0.13048
O O_34_1 0.33370 0.54855 0.07979
Si Si4 0.54997 0.33252 0.03698
O O_44_1 0.59288 0.40712 0.08114
O O_44_2 0.58757 0.29379 0.06895
Si Si5 0.26308 0.19745 0.06774
O O_55_1 0.24107 0.24107 0.00000
O O_55_2 0.25961 0.12980 0.01917
O O_56_1 0.20475 0.17106 0.15087
Si Si6 0.12536 0.12465 0.11528
O O_66_1 0.12355 0.12355 0.00000
O O_66_2 0.07580 0.15161 0.15219
O O_66_3 0.09749 0.04875 0.15120

_iza_sc_Energy_eV_TO2 = 0.179746

_iza_sc_FrameworkDensity = 22.030132

_iza_sc_avgTD10 = 909.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 62 90 123 158 200 253 310 363 419 493 581 
1 4 11 23 39 58 81 114 156 203 250 294 348 415 486 562 
1 4 9 18 34 58 89 124 159 192 230 288 367 444 501 551 
1 4 10 21 37 58 85 116 150 191 242 301 363 426 493 562 
1 4 10 20 35 57 83 112 148 191 241 297 352 409 477 551 
1 4 8 13 23 44 76 110 141 175 221 281 347 411 473 538

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.8_{2}.6.8_{3}.6.8_{4}
4.4.4.8_{3}.8.8_{2}
4.6.4.6_{2}.6.6_{2}
4.6.4.6.6_{2}.12_{2}
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 59 23.222020749 13.996348097 0.467769824 0.394142424 0.003800500 0.421745287 0.297150167 0.139607468 0.302786651 0.479289578 0.137759759 0.549969802 0.332524070 0.036981985 0.263080046 0.197453968 0.067741726 0.125362617 0.124647721 0.115284723 0.413846571 0.460351449 -0.019998115 0.453546339 0.373328868 0.117039640 0.334353285 0.441718302 0.077208553 0.431803442 0.285178335 0.473799066 0.290088452 0.077676268 0.341197263 0.249130228 0.106835716 0.326440632 0.490510223 0.442783226 0.130475504 0.333696227 0.548554659 0.079787460 0.407120444 0.081142109 0.293787209 0.068945222 0.241070508 0.129804673 0.019168743 0.204752922 0.171058441 0.150869710 0.123551338 0.151606087 0.152190199 0.048746841 0.151197559 0.179745866
# 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 3
# 1 0 4
# 2 26 2
# 2 35 2
# 2 7 3
# 3 34 3
# 3 37 3
# 4 7 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5