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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_138_bgbmin.cif
# energy = 3.624958
#FD = 23.17 T-atoms/1000 Angstroms^3

_cell_length_a           8.3946
_cell_length_b           8.3946
_cell_length_c           8.3946
_cell_angle_alpha        71.7224
_cell_angle_beta         71.7224
_cell_angle_gamma        71.7224
_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 1.15016 0.39530 0.34984
O O_11_1 0.74012 0.71622 0.49566
O O_11_2 0.88426 0.75000 0.61574
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 3.624958

_iza_sc_FrameworkDensity = 23.168538

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 9 8.394553385 1.251791643 1.150163103 0.395301807 0.349836839 0.740121807 0.716215745 0.495662477 0.615742479 3.624957517
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 13 0
# 0 44 0
# 0 49 0

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167-2_1_138 Dupes Run TOTOPOL

CIF file