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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_96_bgbmin.cif
# energy = 2.205098
#FD = 29.23 T-atoms/1000 Angstroms^3

_cell_length_a           6.1426
_cell_length_b           6.1426
_cell_length_c           6.1426
_cell_angle_alpha        104.3807
_cell_angle_beta         104.3807
_cell_angle_gamma        104.3807
_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 0.53861 0.28470 0.09769
O O_11_1 0.61824 0.82283 0.17716
O O_11_2 1.00000 0.50000 0.00000
O O_11_3 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 2.205098

_iza_sc_FrameworkDensity = 29.231067

_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 6.142634901 1.821787589 0.538610264 0.284699857 0.097686441 0.618244095 0.822834771 0.177164390 2.205097702
# Graph Descriptor
# 148-2
# 1
# 0 
# 3
# 0 15 0
# 0 36 0
# 0 37 0

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148-2_1_96 Dupes Run TOTOPOL

CIF file