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CIF file

# This CIF file was created by TO_anneal version 1.009

data_81_2_3597_bgbmin.cif
# energy = 0.926337
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           5.9475
_cell_length_b           5.9475
_cell_length_c           6.7876
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23208 0.18180 0.14849
O O_11_1 0.27289 0.00001 0.00000
O O_12_1 0.21298 0.00022 0.33305
O O_12_2 0.28706 0.49998 0.81728
Si Si2 0.24950 0.34664 0.62034
O O_22_1 0.21965 0.49994 0.42289

_iza_sc_Energy_eV_TO2 = 0.926337

_iza_sc_FrameworkDensity = 33.319410

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672 
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 20 5.947548790 6.787606558 0.232082865 0.181797373 0.148488091 0.249499825 0.346641452 0.620344688 0.272894961 0.000007683 0.000003725 0.212983567 0.000222866 0.333050770 0.287055228 0.499984397 0.817275033 0.219651611 0.499936599 0.422893962 0.926336767
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 15 0
# 0 16 1
# 0 25 1
# 1 19 1

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81_2_3597 Dupes Run TOTOPOL

CIF file