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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_264_bgbmin.cif
# energy = 2.868170
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8638
_cell_length_b           5.8638
_cell_length_c           5.8638
_cell_angle_alpha        103.9687
_cell_angle_beta         103.9687
_cell_angle_gamma        103.9687
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.18883 0.69375 0.18883
O O_11_1 0.75295 0.59141 0.00000
O O_11_2 0.33287 0.66713 0.00000
O O_11_3 0.84670 0.15330 0.00000

_iza_sc_Energy_eV_TO2 = 2.868170

_iza_sc_FrameworkDensity = 33.332705

_iza_sc_avgTD10 = 1300.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 79 119 164 218 283 351 429 514 608 710 816

loop_
_iza_sc_VertexSymbols
4.8.4.8.6.8_{2}

#MMJT_TO_anneal_parms 10 5.863790804 1.814595559 0.188829820 0.693749839 0.188829349 0.752947931 0.591412982 0.000000614 0.667131860 0.153302834 2.868169850
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 11 0
# 0 49 0
# 0 58 0

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155-2_1_264 Dupes Run TOTOPOL

CIF file