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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_239_bgbmin.cif
# energy = 3.765080
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.7369
_cell_length_b           5.7369
_cell_length_c           5.7369
_cell_angle_alpha        79.2668
_cell_angle_beta         79.2668
_cell_angle_gamma        79.2668
_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 0.07735 0.30857 0.00000
O O_11_1 0.77972 0.13470 0.13470
O O_11_2 0.60233 0.79045 0.04105

_iza_sc_Energy_eV_TO2 = 3.765080

_iza_sc_FrameworkDensity = 33.333293

_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 5.736860426 1.383466419 0.077345657 0.308574369 0.000001181 0.779724838 0.134700914 0.134700735 0.602332640 0.790450693 0.041048196 3.765079822
# Graph Descriptor
# 148-2
# 1
# 0 
# 2
# 0 43 0
# 0 45 0

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148-2_1_239 Dupes Run TOTOPOL

CIF file