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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_152_bgbmin.cif
# energy = 4.252813
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.6113
_cell_length_b           6.6113
_cell_length_c           6.6113
_cell_angle_alpha        113.6525
_cell_angle_beta         113.6525
_cell_angle_gamma        113.6525
_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 0.28353 0.37925 0.00184
O O_11_1 0.67664 0.71374 0.28626
O O_11_2 0.87235 0.12765 0.00000
O O_11_3 0.24383 0.75617 0.00000

_iza_sc_Energy_eV_TO2 = 4.252813

_iza_sc_FrameworkDensity = 33.333333

_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 6.611287289 1.983610813 0.283526143 0.379249222 0.001838862 0.676644274 0.713736856 0.286263144 0.127652105 0.756166971 4.252813381
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 10 0
# 0 33 0
# 0 55 0

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155-2_1_152 Dupes Run TOTOPOL

CIF file