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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_48386_bgbmin.cif
# energy = 0.000358
#FD = 21.12 T-atoms/1000 Angstroms^3

_cell_length_a           4.9915
_cell_length_b           9.8576
_cell_length_c           9.2525
_cell_angle_alpha        90.0000
_cell_angle_beta         123.7105
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.65661 0.16982 0.94975
O O_12_1 0.41252 0.18370 0.01267
O O_12_2 0.02026 0.14840 0.11789
O O_12_3 0.55247 0.04071 0.82060
O O_12_4 0.64022 0.19331 0.34790
Si Si2 0.37996 0.12113 0.16430

_iza_sc_Energy_eV_TO2 = 0.000358

_iza_sc_FrameworkDensity = 21.124514

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 22 4.991451539 9.857631939 9.252471040 2.159156300 0.656606322 0.169820188 0.949748350 0.379960869 0.121133958 0.164299188 0.412522903 0.183703424 0.012674637 0.020258634 0.148401133 0.117888916 0.552466126 0.040714174 0.820601911 0.640221545 0.193313937 0.347900547 0.000358471
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 1 1
# 0 4 1
# 0 13 1
# 0 18 1

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14_2_48386 Dupes Run TOTOPOL

CIF file