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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1192_bgbmin.cif
# energy = 0.094732
#FD = 25.42 T-atoms/1000 Angstroms^3

_cell_length_a           7.3801
_cell_length_b           8.3016
_cell_length_c           5.4222
_cell_angle_alpha        90.0000
_cell_angle_beta         134.7298
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24206 0.16383 0.41650
O O_11_1 0.00000 0.16307 1.00000
O O_11_2 0.50000 0.16337 0.50000
O O_11_3 0.23571 0.00000 0.57856
O O_12_1 0.23511 0.33377 0.57009
Si Si2 0.24192 0.50000 0.41571
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.094732

_iza_sc_FrameworkDensity = 25.422987

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 16 7.380138980 8.301583097 5.422200918 2.351478242 0.242060513 0.163829594 0.416498711 0.241917594 0.415707608 0.163065041 0.163366975 0.235706715 0.578558379 0.235111215 0.333765788 0.570091933 0.094731823
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 7 0
# 0 21 0
# 0 0 1
# 1 3 1
# 1 7 1

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10_2_1192 Dupes Run TOTOPOL

CIF file