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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_461_bgbmin.cif
# energy = 1.874819
#FD = 32.80 T-atoms/1000 Angstroms^3

_cell_length_a           6.0202
_cell_length_b           6.0202
_cell_length_c           6.0202
_cell_angle_alpha        106.7488
_cell_angle_beta         106.7488
_cell_angle_gamma        106.7488
_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 0.74618 0.69906 0.25377
O O_11_1 0.44118 0.23718 0.03837
O O_11_2 0.65170 0.50000 0.34830
O O_11_3 0.50000 0.77588 0.22412

_iza_sc_Energy_eV_TO2 = 1.874819

_iza_sc_FrameworkDensity = 32.797500

_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 6.020199623 1.863117737 0.746175254 0.699057212 0.253767165 0.441182547 0.237175974 0.038366986 0.348296912 0.224116566 1.874819446
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 15 0
# 0 42 0
# 0 62 0

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155-2_1_461 Dupes Run TOTOPOL

CIF file