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191L_5_133099

Structure Data

Name

191L_5_133099

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

20.327

UC volume (Å³)

4132.431

avg. TD₁₀

339

Lattice Parameters

25.916

7.105

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 21 26 32 42 50 57 67 78 81 84 84 84
VS T1	3.6_{2}.4.4.5.6_{2}
CS T2	1 4 10 18 24 28 34 46 52 58 70 78 81 84 84 84
VS T2	4.6_{2}.4.6_{2}.5_{2}.6_{4}
CS T3	1 4 10 18 26 34 44 50 54 62 72 78 82 86 85 84
VS T3	4.5.4.5.7_{4}.0
CS T4	1 4 8 12 16 28 34 36 48 56 66 76 83 84 84 84
VS T4	3.7_{4}.4.7_{2}.4.7_{2}
CS T5	1 4 10 17 21 30 38 44 52 61 70 77 84 85 85 84
VS T5	4.4.5.8_{2}.7_{2}.8_{2}

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_5_133099_1D_bgbmin.cif
# energy = 0.999233
#FD = 20.33 T-atoms/1000 Angstroms^3

_cell_length_a           25.9158
_cell_length_b           25.9158
_cell_length_c           7.1047
_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 0.35307 0.10884 0.17228
O O_11_1 0.31967 0.11210 0.00000
O O_12_1 0.42050 0.15991 0.19003
O O_13_1 0.31408 0.10648 0.32774
O O_15_1 0.34526 0.04831 0.19031
Si Si2 0.48508 0.18783 0.28149
O O_22_1 0.48739 0.19655 0.50000
O O_22_2 0.52478 0.26239 0.21698
O O_24_1 0.49685 0.12501 0.31335
Si Si3 0.35767 0.12471 0.50000
O O_33_1 0.39070 0.19535 0.50000
O O_34_1 0.39945 0.09018 0.50000
Si Si4 0.45850 0.08122 0.50000
O O_44_1 0.42901 0.00000 0.50000
Si Si5 0.27758 0.00000 0.23438
O O_55_1 0.24588 0.00000 0.00000
O O_55_2 0.26082 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999233

_iza_sc_FrameworkDensity = 20.327048

_iza_sc_avgTD10 = 338.429

loop_
_iza_sc_CoordinationSequence
1 4 10 17 21 30 38 44 52 61 70 77 84 85 85 84 
1 4 8 14 21 26 32 42 50 57 67 78 81 84 84 84 
1 4 10 18 24 28 34 46 52 58 70 78 81 84 84 84 
1 4 8 12 16 28 34 36 48 56 66 76 83 84 84 84 
1 4 10 18 26 34 44 50 54 62 72 78 82 86 85 84

loop_
_iza_sc_VertexSymbols
4.4.5.8_{2}.7_{2}.8_{2}
3.6_{2}.4.4.5.6_{2}
4.6_{2}.4.6_{2}.5_{2}.6_{4}
3.7_{4}.4.7_{2}.4.7_{2}
4.5.4.5.7_{4}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.353071 0.108844 0.172278
EDGE 1 0.353071 0.108844 -0.172278
EDGE 1 0.485080 0.187826 0.281485
EDGE 1 0.357674 0.124706 0.500000
EDGE 1 0.277581 0.000000 0.234383
ATOM 2 4 0.485080 0.187826 0.281485
EDGE 2 0.485080 0.187826 0.718515
EDGE 2 0.485080 0.297254 0.281485
EDGE 2 0.458498 0.081218 0.500000
EDGE 2 0.353071 0.108844 0.172278
ATOM 3 4 0.357674 0.124706 0.500000
EDGE 3 0.357674 0.232968 0.500000
EDGE 3 0.458498 0.081218 0.500000
EDGE 3 0.353071 0.108844 0.172278
EDGE 3 0.353071 0.108844 0.827722
ATOM 4 4 0.458498 0.081218 0.500000
EDGE 4 0.377280 -0.081218 0.500000
EDGE 4 0.485080 0.187826 0.281485
EDGE 4 0.357674 0.124706 0.500000
EDGE 4 0.485080 0.187826 0.718515
ATOM 5 4 0.277581 0.000000 0.234383
EDGE 5 0.277581 0.000000 -0.234383
EDGE 5 0.277581 0.000000 0.765617
EDGE 5 0.353071 0.108844 0.172278
EDGE 5 0.244227 -0.108844 0.172278

#MMJT_TO_anneal_parms 38 25.915755525 7.104713781 0.353071098 0.108844348 0.172277652 0.485079992 0.187826018 0.281485126 0.357674212 0.124705944 0.458497868 0.081218172 0.277580961 0.234382592 0.319667740 0.112100467 0.420498842 0.159911802 0.190028961 0.314083832 0.106478736 0.327743510 0.345261868 0.048307773 0.190307490 0.487393474 0.196552802 0.262388931 0.216978392 0.496848250 0.125007858 0.313353846 0.195349919 0.399449800 0.090178885 0.429010784 0.245884830 0.260823650 0.999233204
# Graph Descriptor
# 191
# 5
# 0 0 15 15 20 
# 12
# 0 33 0
# 0 0 1
# 0 0 2
# 0 0 4
# 1 34 1
# 1 47 1
# 1 0 3
# 2 24 2
# 2 0 3
# 3 12 3
# 4 11 4
# 4 12 4

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_5_133099_1D_Tmin
  GROUP P6/mmm
  CELL 25.9158 25.9158 7.1047 90.0000 90.0000 120.0000

ATOM 1 4 0.353071 0.108844 0.172278
  EDGE 1 0.353071 0.108844 -0.172278
  EDGE 1 0.485080 0.187826 0.281485
  EDGE 1 0.357674 0.124706 0.500000
  EDGE 1 0.277581 0.000000 0.234383

ATOM 2 4 0.485080 0.187826 0.281485
  EDGE 2 0.485080 0.187826 0.718515
  EDGE 2 0.485080 0.297254 0.281485
  EDGE 2 0.458498 0.081218 0.500000
  EDGE 2 0.353071 0.108844 0.172278

ATOM 3 4 0.357674 0.124706 0.500000
  EDGE 3 0.357674 0.232968 0.500000
  EDGE 3 0.458498 0.081218 0.500000
  EDGE 3 0.353071 0.108844 0.172278
  EDGE 3 0.353071 0.108844 0.827722

ATOM 4 4 0.458498 0.081218 0.500000
  EDGE 4 0.377280 -0.081218 0.500000
  EDGE 4 0.485080 0.187826 0.281485
  EDGE 4 0.357674 0.124706 0.500000
  EDGE 4 0.485080 0.187826 0.718515

ATOM 5 4 0.277581 0.000000 0.234383
  EDGE 5 0.277581 0.000000 -0.234383
  EDGE 5 0.277581 0.000000 0.765617
  EDGE 5 0.353071 0.108844 0.172278
  EDGE 5 0.244227 -0.108844 0.172278

END
# Coordination sequences
# 1: 1 4 10 17 21 30 38 44 52 61 70 77 84 85 85 84 
# 2: 1 4 8 14 21 26 32 42 50 57 67 78 81 84 84 84 
# 3: 1 4 10 18 24 28 34 46 52 58 70 78 81 84 84 84 
# 4: 1 4 8 12 16 28 34 36 48 56 66 76 83 84 84 84 
# 5: 1 4 10 18 26 34 44 50 54 62 72 78 82 86 85 84 
# Vertex symbols
# 1: 4.4.5.8_{2}.7_{2}.8_{2}
# 2: 3.6_{2}.4.4.5.6_{2}
# 3: 4.6_{2}.4.6_{2}.5_{2}.6_{4}
# 4: 3.7_{4}.4.7_{2}.4.7_{2}
# 5: 4.5.4.5.7_{4}.0