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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_29_bgbmin.cif
# energy = 2.205090
#FD = 29.23 T-atoms/1000 Angstroms^3

_cell_length_a           6.1428
_cell_length_b           6.1428
_cell_length_c           6.1428
_cell_angle_alpha        104.3877
_cell_angle_beta         104.3877
_cell_angle_gamma        104.3877
_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 0.28479 0.53898 0.09783
O O_11_1 0.82317 0.61840 0.17683
O O_11_2 0.50000 1.00000 0.00000
O O_11_3 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 2.205090

_iza_sc_FrameworkDensity = 29.232895

_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 6.142794330 1.821909741 0.284794198 0.538977019 0.097832622 0.823166660 0.618400749 0.176833190 2.205090217
# Graph Descriptor
# 148-2
# 1
# 0 
# 3
# 0 10 0
# 0 34 0
# 0 37 0

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148-2_1_29 Dupes Run TOTOPOL

CIF file