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191L_6_2501680

Structure Data

Name

191L_6_2501680

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

3.083

UC volume (Å³)

21409.917

avg. TD₁₀

Lattice Parameters

38.304

16.849

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 5 6 7 3 6 12 10 12 14 12 16 10 12 24
VS T1	3.4.3.4.4.5_{2}
CS T2	1 4 6 8 6 7 12 10 12 14 12 16 10 12 24 20
VS T2	3.6_{2}.4.4.4.4
CS T3	1 4 8 6 8 11 10 12 8 8 16 12 16 22 20 24
VS T3	3.4_{2}.0.0.0.0
CS T4	1 4 6 8 12 12 11 8 8 10 8 16 24 24 22 16
VS T4	3.3.4.0.4.0
CS T5	1 4 7 5 3 6 6 6 12 16 16 14 10 12 12 12
VS T5	4.4.4.4.4.0
CS T6	1 4 7 7 7 6 6 12 16 16 14 10 12 12 12 24
VS T6	4.4.4.4.4.0

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 1.021

data_191L_6_2501680_1D_bgbmin.cif
# energy = 0.722908
#FD = 3.08 T-atoms/1000 Angstroms^3

_cell_length_a           38.3044
_cell_length_b           38.3044
_cell_length_c           16.8495
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.60422 0.20844 0.50000
O O_12_1 0.55259 0.18580 0.50000
O O_14_1 0.61775 0.23550 0.41702
Si Si2 0.51706 0.13581 0.50000
O O_23_1 0.46531 0.09604 0.50000
O O_25_1 0.53157 0.13055 0.41360
Si Si3 0.46002 0.04403 0.50000
O O_33_1 0.41486 0.00000 0.50000
O O_36_1 0.48241 0.03936 0.42195
Si Si4 0.64259 0.28518 0.40844
O O_44_1 0.61933 0.30967 0.37871
O O_44_2 0.64508 0.29017 0.50000
Si Si5 0.55207 0.10415 0.40910
O O_55_1 0.54386 0.08772 0.50000
O O_56_1 0.53830 0.07661 0.32904
Si Si6 0.51871 0.03743 0.37468
O O_66_1 0.50000 0.00000 0.31372

_iza_sc_Energy_eV_TO2 = 0.722908

_iza_sc_FrameworkDensity = 3.082676

_iza_sc_avgTD10 = 88.000

loop_
_iza_sc_CoordinationSequence
1 4 8 6 8 11 10 12 8 8 16 12 16 22 20 24 
1 4 6 8 6 7 12 10 12 14 12 16 10 12 24 20 
1 4 7 7 7 6 6 12 16 16 14 10 12 12 12 24 
1 4 6 8 12 12 11 8 8 10 8 16 24 24 22 16 
1 4 5 6 7 3 6 12 10 12 14 12 16 10 12 24 
1 4 7 5 3 6 6 6 12 16 16 14 10 12 12 12

loop_
_iza_sc_VertexSymbols
3.4_{2}.0.0.0.0
3.6_{2}.4.4.4.4
4.4.4.4.4.0
3.3.4.0.4.0
3.4.3.4.4.5_{2}
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.604218 0.208437 0.500000
EDGE 1 0.517056 0.135811 0.500000
EDGE 1 0.642589 0.285178 0.408441
EDGE 1 0.618756 0.135811 0.500000
EDGE 1 0.642589 0.285178 0.591559
ATOM 2 4 0.517056 0.135811 0.500000
EDGE 2 0.460018 0.044029 0.500000
EDGE 2 0.552074 0.104148 0.409096
EDGE 2 0.604218 0.208437 0.500000
EDGE 2 0.552074 0.104148 0.590904
ATOM 3 4 0.460018 0.044029 0.500000
EDGE 3 0.415989 -0.044029 0.500000
EDGE 3 0.518713 0.037427 0.374677
EDGE 3 0.517056 0.135811 0.500000
EDGE 3 0.518713 0.037427 0.625323
ATOM 4 4 0.642589 0.285178 0.408441
EDGE 4 0.714822 0.357411 0.408441
EDGE 4 0.642589 0.285178 0.591559
EDGE 4 0.604218 0.208437 0.500000
EDGE 4 0.642589 0.357411 0.408441
ATOM 5 4 0.552074 0.104148 0.409096
EDGE 5 0.552074 0.104148 0.590904
EDGE 5 0.518713 0.037427 0.374677
EDGE 5 0.517056 0.135811 0.500000
EDGE 5 0.618756 0.135811 0.500000
ATOM 6 4 0.518713 0.037427 0.374677
EDGE 6 0.481287 -0.037427 0.374677
EDGE 6 0.460018 0.044029 0.500000
EDGE 6 0.552074 0.104148 0.409096
EDGE 6 0.584011 0.044029 0.500000

#MMJT_TO_anneal_parms 33 38.304447362 16.849498605 0.208436994 0.517055664 0.135811441 0.460018430 0.044029261 0.285178134 0.408441362 0.104147598 0.409096348 0.037426880 0.374677297 0.552594497 0.185796970 0.235498409 0.417017745 0.465308166 0.096041955 0.531565522 0.130548554 0.413601857 0.414864427 0.482414826 0.039361448 0.421945341 0.309665045 0.378708791 0.290167871 0.087717483 0.076608414 0.329036309 0.313722133 0.722908126
# Graph Descriptor
# 191
# 6
# 7 15 15 18 18 18 
# 11
# 0 0 1
# 0 0 3
# 1 0 2
# 1 0 4
# 2 12 2
# 2 0 5
# 3 2 3
# 3 22 3
# 4 22 4
# 4 0 5
# 5 6 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_2501680_1D_Tmin
  GROUP P6/mmm
  CELL 38.3044 38.3044 16.8495 90.0000 90.0000 120.0000

ATOM 1 4 0.604218 0.208437 0.500000
  EDGE 1 0.517056 0.135811 0.500000
  EDGE 1 0.642589 0.285178 0.408441
  EDGE 1 0.618756 0.135811 0.500000
  EDGE 1 0.642589 0.285178 0.591559

ATOM 2 4 0.517056 0.135811 0.500000
  EDGE 2 0.460018 0.044029 0.500000
  EDGE 2 0.552074 0.104148 0.409096
  EDGE 2 0.604218 0.208437 0.500000
  EDGE 2 0.552074 0.104148 0.590904

ATOM 3 4 0.460018 0.044029 0.500000
  EDGE 3 0.415989 -0.044029 0.500000
  EDGE 3 0.518713 0.037427 0.374677
  EDGE 3 0.517056 0.135811 0.500000
  EDGE 3 0.518713 0.037427 0.625323

ATOM 4 4 0.642589 0.285178 0.408441
  EDGE 4 0.714822 0.357411 0.408441
  EDGE 4 0.642589 0.285178 0.591559
  EDGE 4 0.604218 0.208437 0.500000
  EDGE 4 0.642589 0.357411 0.408441

ATOM 5 4 0.552074 0.104148 0.409096
  EDGE 5 0.552074 0.104148 0.590904
  EDGE 5 0.518713 0.037427 0.374677
  EDGE 5 0.517056 0.135811 0.500000
  EDGE 5 0.618756 0.135811 0.500000

ATOM 6 4 0.518713 0.037427 0.374677
  EDGE 6 0.481287 -0.037427 0.374677
  EDGE 6 0.460018 0.044029 0.500000
  EDGE 6 0.552074 0.104148 0.409096
  EDGE 6 0.584011 0.044029 0.500000

END
# Coordination sequences
# 1: 1 4 8 6 8 11 10 12 8 8 16 12 16 22 20 24 
# 2: 1 4 6 8 6 7 12 10 12 14 12 16 10 12 24 20 
# 3: 1 4 7 7 7 6 6 12 16 16 14 10 12 12 12 24 
# 4: 1 4 6 8 12 12 11 8 8 10 8 16 24 24 22 16 
# 5: 1 4 5 6 7 3 6 12 10 12 14 12 16 10 12 24 
# 6: 1 4 7 5 3 6 6 6 12 16 16 14 10 12 12 12 
# Vertex symbols
# 1: 3.4_{2}.0.0.0.0
# 2: 3.6_{2}.4.4.4.4
# 3: 4.4.4.4.4.0
# 4: 3.3.4.0.4.0
# 5: 3.4.3.4.4.5_{2}
# 6: 4.4.4.4.4.0