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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_324_bgbmin.cif
# energy = 0.867110
#FD = 22.30 T-atoms/1000 Angstroms^3

_cell_length_a           9.8130
_cell_length_b           9.8130
_cell_length_c           9.8130
_cell_angle_alpha        114.8069
_cell_angle_beta         114.8069
_cell_angle_gamma        114.8069
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.81736 0.33586 0.00816
O O_11_1 0.92687 0.59189 0.12540
O O_11_2 0.85991 0.85991 0.25832
O O_12_1 0.97194 0.38429 0.19759
Si Si2 0.99957 0.55088 0.36387
O O_22_1 0.77663 0.50694 0.25414
O O_22_2 0.99743 0.48770 0.48770

_iza_sc_Energy_eV_TO2 = 0.867110

_iza_sc_FrameworkDensity = 22.303840

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546 
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{7}.6_{2}.8_{5}
4.6_{2}.4.8_{7}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 21 9.812966939 2.003758788 0.817360088 0.335864302 0.008156311 0.999570976 0.550876836 0.363866986 0.926874816 0.591887343 0.125399647 0.859906668 0.258324524 0.971942713 0.384290403 0.197586464 0.776630728 0.506936615 0.254140594 0.997433186 0.487697644 0.867110500
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 17 0
# 0 41 0
# 0 0 1
# 1 17 1
# 1 59 1

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160-2_2_324 Dupes Run TOTOPOL

CIF file