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CIF file

# This CIF file was created by TO_anneal version 1.007

data_89_1_16_bgbmin.cif
# energy = 2.481667
#FD = 32.95 T-atoms/1000 Angstroms^3

_cell_length_a           7.1966
_cell_length_b           7.1966
_cell_length_c           4.6877
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 2 2'
_symmetry_Int_Tables_number 89

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15794 0.34163 0.24012
O O_11_1 0.50000 0.00000 0.24591
O O_11_2 0.28359 0.00000 0.00000
O O_11_3 0.50000 0.20562 0.50000
O O_11_4 0.32669 0.32669 0.00000

_iza_sc_Energy_eV_TO2 = 2.481667

_iza_sc_FrameworkDensity = 32.951623

_iza_sc_avgTD10 = 1445.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 86 138 188 240 312 395 478 570 675 787 904

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 7.196601038 4.687683991 0.157940941 0.341631629 0.240122662 0.245910033 0.283585701 0.205622426 0.326689117 2.481667064
# Graph Descriptor
# 89
# 1
# 0 
# 4
# 0 2 0
# 0 9 0
# 0 16 0
# 0 17 0

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89_1_16 Dupes Run TOTOPOL

CIF file