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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_618_bgbmin.cif
# energy = 0.081716
#FD = 15.67 T-atoms/1000 Angstroms^3

_cell_length_a           9.1051
_cell_length_b           9.1051
_cell_length_c           9.1051
_cell_angle_alpha        115.9615
_cell_angle_beta         115.9615
_cell_angle_gamma        115.9615
_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 0.75612 0.56366 0.56366
O O_11_1 0.68368 0.68368 0.51388
O O_12_1 0.57646 0.28113 0.28113
O O_12_2 0.78342 0.78342 0.07185
Si Si2 0.25962 0.06715 0.06715
O O_22_1 0.18861 0.18861 0.01882

_iza_sc_Energy_eV_TO2 = 0.081716

_iza_sc_FrameworkDensity = 15.670438

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

#MMJT_TO_anneal_parms 14 9.105122425 2.023910261 0.756122128 0.563655698 0.259617180 0.067146213 0.683681215 0.513876535 0.576457997 0.281131614 0.783421066 0.071847936 0.188613555 0.018819013 0.081716366
# Graph Descriptor
# 160-2
# 2
# 3 3 
# 4
# 0 13 0
# 0 0 1
# 0 9 1
# 1 13 1

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160-2_2_618 Dupes Run TOTOPOL

CIF file