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CIF file

# This CIF file was created by the TO_anneal program

data_167-2_1_538_bgbmin.cif
# energy = 0.272242
#FD = 19.81 T-atoms/1000 Angstroms^3

_cell_length_a           8.9778
_cell_length_b           8.9778
_cell_length_c           8.9778
_cell_angle_alpha        106.7998
_cell_angle_beta         106.7998
_cell_angle_gamma        106.7998
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 0.96269 0.34394 0.34394
O O_11_1 0.93436 0.75000 0.56564
O O_11_2 1.06566 0.43434 0.25000
O O_11_3 1.24999 0.75000 0.25001
O O_11_4 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.272242

_iza_sc_FrameworkDensity = 19.805272

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 8 8.977811781 1.864008894 0.962685025 0.343936366 0.343936045 0.565642132 0.434337801 0.250008563 0.272242362
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 27 0
# 0 34 0
# 0 40 0
# 0 49 0

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167-2_1_538 Dupes Run TOTOPOL

CIF file