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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_879_bgbmin.cif
# energy = 0.606591
#FD = 61.78 T-atoms/1000 Angstroms^3

_cell_length_a           23.3907
_cell_length_b           23.3907
_cell_length_c           23.3907
_cell_angle_alpha        3.5978
_cell_angle_beta         3.5978
_cell_angle_gamma        3.5978
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 1.07422 0.90770 0.33599
O O_11_1 1.01694 0.75000 0.48306
O O_11_2 1.11769 0.38231 0.25000
O O_11_3 1.04769 0.50130 0.40265

_iza_sc_Energy_eV_TO2 = 0.606591

_iza_sc_FrameworkDensity = 61.781672

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6

#MMJT_TO_anneal_parms 10 23.390733581 0.062793330 1.074218586 0.907696890 0.335993976 0.483057294 0.382308937 1.047688760 0.501296163 0.402646997 0.606591111
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 29 0
# 0 47 0
# 0 55 0

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167-2_1_879 Dupes Run TOTOPOL

CIF file