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194_6_103246909 Dupes Run TOTOPOL

Structure Data

Name

194_6_103246909

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

22.928

UC volume (Å³)

6280.542

avg. TD₁₀

886

Lattice Parameters

20.266

17.657

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 76 111 156 199 237 292 371 449 519 595
VS T1	4.4.6.6.8_{4}.10_{2}
CS T2	1 4 9 18 33 52 75 106 146 189 232 285 352 425 502 586
VS T2	4.6_{2}.4.8_{2}.4.10_{3}
CS T3	1 4 9 17 30 50 77 110 149 192 236 281 335 409 502 601
VS T3	4.4.4.8.6.6
CS T4	1 4 10 19 33 55 81 107 138 185 248 314 376 437 505 586
VS T4	4.6.4.6_{2}.6_{4}.12_{8}
CS T5	1 4 9 18 34 56 80 109 149 195 245 303 367 438 514 595
VS T5	4.4.4.8_{2}.6_{3}.8
CS T6	1 4 10 20 32 49 80 116 146 187 245 304 365 435 510 597
VS T6	4.6.4.8.6.8

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_103246909_bgbmin.cif
# energy = 0.814127
#FD = 22.93 T-atoms/1000 Angstroms^3

_cell_length_a           20.2662
_cell_length_b           20.2662
_cell_length_c           17.6572
_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 0.39485 0.46391 0.00005
O O_11_1 0.37877 0.37877 0.00000
O O_11_2 0.46876 0.53124 0.04013
O O_12_1 0.32553 0.47645 0.02490
O O_13_1 0.46013 0.40862 0.09425
Si Si2 0.28105 0.42005 0.09316
O O_22_1 0.22058 0.44116 0.13075
O O_23_1 0.34231 0.42381 0.15313
O O_24_1 0.33479 0.23612 -0.06203
Si Si3 0.39825 0.38808 0.16711
O O_33_1 0.43846 0.42079 0.25000
O O_35_1 0.33998 0.29470 0.17847
Si Si4 0.26743 0.21377 0.00002
O O_44_1 0.17562 0.17562 0.00000
O O_44_2 0.25309 0.12654 -0.00897
O O_45_1 0.25098 0.26501 -0.06909
Si Si5 0.32725 0.23574 0.11745
O O_55_1 0.29257 0.14628 0.14584
O O_56_1 0.42431 0.27491 0.10511
Si Si6 0.51249 0.32747 0.15894
O O_66_1 0.49531 0.32770 0.25000
O O_66_2 0.58577 0.41423 0.13400
O O_66_3 0.55031 0.27515 0.15132

_iza_sc_Energy_eV_TO2 = 0.814127

_iza_sc_FrameworkDensity = 22.927868

_iza_sc_avgTD10 = 885.167

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 75 106 146 189 232 285 352 425 502 586 
1 4 9 18 34 56 80 109 149 195 245 303 367 438 514 595 
1 4 10 20 32 49 80 116 146 187 245 304 365 435 510 597 
1 4 10 19 33 55 81 107 138 185 248 314 376 437 505 586 
1 4 10 20 34 52 76 111 156 199 237 292 371 449 519 595 
1 4 9 17 30 50 77 110 149 192 236 281 335 409 502 601

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.4.10_{3}
4.4.4.8_{2}.6_{3}.8
4.6.4.8.6.8
4.6.4.6_{2}.6_{4}.12_{8}
4.4.6.6.8_{4}.10_{2}
4.4.4.8.6.6

#MMJT_TO_anneal_parms 59 20.266248309 17.657185420 0.394852872 0.463909610 0.000045880 0.281049841 0.420054878 0.093160509 0.398250859 0.388084045 0.167112309 0.267426949 0.213773822 0.000020937 0.327249344 0.235741073 0.117446506 0.512486120 0.327473563 0.158936066 0.378770207 0.531236816 0.040129536 0.325526638 0.476452503 0.024902024 0.460128240 0.408616743 0.094250541 0.441163345 0.130754951 0.342307522 0.423811836 0.153134806 0.334787805 0.236122638 -0.062033084 0.438464300 0.420790587 0.339977440 0.294699762 0.178465704 0.175619025 0.126543865 -0.008967987 0.250983641 0.265011268 -0.069092402 0.146283813 0.145837771 0.424308402 0.274907297 0.105108912 0.495306618 0.327695730 0.414231363 0.133997379 0.275153447 0.151324598 0.814127052
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 4
# 3 7 3
# 3 37 3
# 3 7 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5