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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_241_bgbmin.cif
# energy = 2.199795
#FD = 29.29 T-atoms/1000 Angstroms^3

_cell_length_a           7.6658
_cell_length_b           7.6658
_cell_length_c           7.6658
_cell_angle_alpha        116.8006
_cell_angle_beta         116.8006
_cell_angle_gamma        116.8006
_symmetry_space_group_name_H-M  'R -3'
_symmetry_Int_Tables_number 148
_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 0.38820 0.32636 0.03504
O O_11_1 0.14141 0.82718 0.02986
O O_11_2 0.52966 0.64192 0.32722

_iza_sc_Energy_eV_TO2 = 2.199795

_iza_sc_FrameworkDensity = 29.291094

_iza_sc_avgTD10 = 63.000

loop_
_iza_sc_CoordinationSequence
1 4 8 8 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4.4.6_{4}.6_{4}

#MMJT_TO_anneal_parms 11 7.665782691 2.038555347 0.388198762 0.326363153 0.035038098 0.141406394 0.827178311 0.029856884 0.529657581 0.641924782 0.327220764 2.199795119
# Graph Descriptor
# 148-2
# 1
# 0 
# 2
# 0 43 0
# 0 52 0

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148-2_1_241 Dupes Run TOTOPOL

CIF file