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194_6_100570023 Dupes Run TOTOPOL

Structure Data

Name

194_6_100570023

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

21.195

UC volume (Å³)

6794.170

avg. TD₁₀

859

Lattice Parameters

24.018

13.600

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 47 74 107 141 176 211 249 300 371 457 539
VS T1	4.4.4.6_{3}.6.8
CS T2	1 4 9 18 33 52 75 106 142 177 214 260 318 383 448 515
VS T2	4.4.4.6.8_{2}.12
CS T3	1 4 10 21 36 53 75 107 146 186 227 275 337 405 468 529
VS T3	4.4.6_{2}.8.6_{2}.8_{3}
CS T4	1 4 10 21 38 59 80 103 136 182 236 291 346 407 477 550
VS T4	4.6.4.8_{3}.6.6_{2}
CS T5	1 4 11 23 37 54 79 111 145 183 229 285 350 414 472 533
VS T5	4.6_{2}.6.6.6_{3}.8_{3}
CS T6	1 4 11 22 36 56 81 110 145 187 237 291 344 399 462 536
VS T6	4.6.6_{2}.8_{3}.6_{3}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.32	3.14	1.85

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100570023_bgbmin.cif
# energy = 0.287792
#FD = 21.19 T-atoms/1000 Angstroms^3

_cell_length_a           24.0179
_cell_length_b           24.0179
_cell_length_c           13.5999
_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 0.40929 0.48171 0.00051
O O_11_1 0.44999 0.44999 0.00000
O O_11_2 0.44799 0.55201 0.05150
O O_12_1 0.35589 0.43051 0.06433
O O_13_1 0.48504 0.39452 0.11533
Si Si2 0.31109 0.39229 0.14848
O O_22_1 0.34258 0.42738 0.25000
O O_24_1 0.25371 0.39957 0.12044
O O_25_1 0.28910 0.31732 0.14876
Si Si3 0.51901 0.35316 0.13415
O O_33_1 0.50870 0.32918 0.25000
O O_33_2 0.59717 0.40283 0.10840
O O_34_1 0.47401 0.29570 0.05377
Si Si4 0.25707 0.40044 0.00000
O O_44_1 0.18627 0.37254 -0.03428
O O_45_1 0.26378 0.34157 -0.05348
Si Si5 0.28781 0.25038 0.14165
O O_55_1 0.31081 0.23860 0.25000
O O_56_1 0.20900 0.19140 0.12293
Si Si6 0.13042 0.12968 0.11418
O O_66_1 0.11682 0.11682 0.00000
O O_66_2 0.07216 0.14431 0.15242
O O_66_3 0.12288 0.06144 0.15521

_iza_sc_Energy_eV_TO2 = 0.287792

_iza_sc_FrameworkDensity = 21.194653

_iza_sc_avgTD10 = 858.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 47 74 107 141 176 211 249 300 371 457 539 
1 4 10 21 36 53 75 107 146 186 227 275 337 405 468 529 
1 4 9 18 33 52 75 106 142 177 214 260 318 383 448 515 
1 4 11 22 36 56 81 110 145 187 237 291 344 399 462 536 
1 4 11 23 37 54 79 111 145 183 229 285 350 414 472 533 
1 4 10 21 38 59 80 103 136 182 236 291 346 407 477 550

loop_
_iza_sc_VertexSymbols
4.4.4.6_{3}.6.8
4.4.6_{2}.8.6_{2}.8_{3}
4.4.4.6.8_{2}.12
4.6.6_{2}.8_{3}.6_{3}.8_{2}
4.6_{2}.6.6.6_{3}.8_{3}
4.6.4.8_{3}.6.6_{2}

#MMJT_TO_anneal_parms 59 24.017929311 13.599859332 0.409287628 0.481705611 0.000510861 0.311091972 0.392290423 0.148476784 0.519013880 0.353161800 0.134149854 0.257074724 0.400440435 0.000000005 0.287806786 0.250380835 0.141653522 0.130416204 0.129679229 0.114178149 0.449985343 0.552010156 0.051503218 0.355892317 0.430512780 0.064327017 0.485042847 0.394520275 0.115326375 0.342582844 0.427379467 0.253706998 0.399568224 0.120435951 0.289101431 0.317324627 0.148755080 0.508697515 0.329177159 0.402825964 0.108398653 0.474008511 0.295700276 0.053767724 0.372540369 -0.034279420 0.263776692 0.341571484 -0.053478676 0.310810033 0.238604901 0.208997427 0.191398689 0.122925967 0.116821743 0.144313949 0.152423888 0.061437666 0.155213197 0.287792437
# 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 0 3
# 1 0 4
# 2 26 2
# 2 34 2
# 2 7 3
# 3 35 3
# 3 7 4
# 4 26 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5