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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_87_bgbmin.cif
# energy = 1.501131
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8005
_cell_length_b           5.8005
_cell_length_c           5.8005
_cell_angle_alpha        102.0652
_cell_angle_beta         102.0652
_cell_angle_gamma        102.0652
_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 0.19953 0.31103 0.00000
O O_11_1 0.43833 0.25554 0.12703
O O_11_2 0.84847 0.15153 0.00000
O O_11_3 0.50000 0.81292 0.18708

_iza_sc_Energy_eV_TO2 = 1.501131

_iza_sc_FrameworkDensity = 33.333330

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 10 5.800490412 1.781373378 0.199532601 0.311034636 0.000000070 0.438326119 0.255543913 0.127025914 0.151533726 0.187084437 1.501131112
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 33 0
# 0 35 0

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155-2_1_87 Dupes Run TOTOPOL

CIF file