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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_100_bgbmin.cif
# energy = 2.201783
#FD = 29.12 T-atoms/1000 Angstroms^3

_cell_length_a           6.1560
_cell_length_b           6.1560
_cell_length_c           6.1560
_cell_angle_alpha        104.5207
_cell_angle_beta         104.5207
_cell_angle_gamma        104.5207
_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 0.78355 0.59544 0.03774
O O_11_1 0.33310 0.67907 0.12520
O O_11_2 0.50000 0.50000 0.00000
O O_11_3 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 2.201783

_iza_sc_FrameworkDensity = 29.123865

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 86 128 182 240 310 382 470 558 662 766 886

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.9

#MMJT_TO_anneal_parms 8 6.155964591 1.824229937 0.783554345 0.595439554 0.037742156 0.333102920 0.679068023 0.125200612 2.201783114
# Graph Descriptor
# 148-2
# 1
# 0 
# 3
# 0 15 0
# 0 37 0
# 0 41 0

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148-2_1_100 Dupes Run TOTOPOL

CIF file