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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_548_bgbmin.cif
# energy = 0.958145
#FD = 30.32 T-atoms/1000 Angstroms^3

_cell_length_a           8.7112
_cell_length_b           8.7112
_cell_length_c           8.7112
_cell_angle_alpha        114.1945
_cell_angle_beta         114.1945
_cell_angle_gamma        114.1945
_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 0.99761 0.79689 0.57049
O O_11_1 0.75470 0.75470 0.46245
O O_12_1 0.84996 0.20869 0.03139
O O_12_2 0.61978 0.44332 0.03215
O O_12_3 0.91759 0.50657 0.08957
Si Si2 0.48986 0.24702 0.04738
O O_22_1 0.60094 0.28793 0.28793

_iza_sc_Energy_eV_TO2 = 0.958145

_iza_sc_FrameworkDensity = 30.321326

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 21 8.711190712 1.993070428 0.997605859 0.796891035 0.570486013 0.489862994 0.247015767 0.047376665 0.754696246 0.462451987 0.849964031 0.208690328 0.031394205 0.619781216 0.443319658 0.032149571 0.917594783 0.506574015 0.089573218 0.600937015 0.287931379 0.958144595
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 47 0
# 0 9 1
# 0 17 1
# 0 32 1
# 1 59 1

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160-2_2_548 Dupes Run TOTOPOL

CIF file