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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_245_bgbmin.cif
# energy = 1.528094
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8195
_cell_length_b           5.8195
_cell_length_c           5.8195
_cell_angle_alpha        75.0222
_cell_angle_beta         75.0222
_cell_angle_gamma        75.0222
_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 0.21880 0.53077 0.00000
O O_11_1 0.69528 0.75922 0.08290
O O_11_2 0.59093 0.28558 0.14282

_iza_sc_Energy_eV_TO2 = 1.528094

_iza_sc_FrameworkDensity = 33.332607

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 11 5.819520837 1.309383738 0.218803579 0.530773215 0.000001928 0.695276334 0.759219235 0.082898668 0.590934676 0.285582947 0.142823162 1.528093740
# Graph Descriptor
# 148-2
# 1
# 0 
# 2
# 0 45 0
# 0 46 0

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148-2_1_245 Dupes Run TOTOPOL

CIF file