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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_23496_bgbmin.cif
# energy = 0.094923
#FD = 25.15 T-atoms/1000 Angstroms^3

_cell_length_a           7.8971
_cell_length_b           5.2141
_cell_length_c           15.4517
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12463 0.01644 0.33514
O O_11_1 0.00000 0.03636 0.25000
O O_12_1 0.00001 0.04084 0.41462
O O_12_2 0.25804 0.24964 0.34705
O O_12_3 0.27911 0.24380 0.15468
Si Si2 0.20521 0.00908 0.09680
O O_22_1 0.29105 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.094923

_iza_sc_FrameworkDensity = 25.147351

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 20 7.897127722 5.214125891 15.451728165 0.124632385 0.016442995 0.335140478 0.205207271 0.009075806 0.096804163 0.036361930 0.000009033 0.040841051 0.414623609 0.258043813 0.249641679 0.347053374 0.279108585 0.243800213 0.154679069 0.291054501 0.094923344
# Graph Descriptor
# 20
# 2
# 0 0 
# 5
# 0 15 0
# 0 15 1
# 0 17 1
# 0 18 1
# 1 19 1

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20_2_23496 Dupes Run TOTOPOL

CIF file