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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_248_bgbmin.cif
# energy = 1.527233
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8269
_cell_length_b           5.8269
_cell_length_c           5.8269
_cell_angle_alpha        74.6985
_cell_angle_beta         74.6985
_cell_angle_gamma        74.6985
_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 0.52811 0.22195 0.00000
O O_11_1 0.76270 0.68926 0.08156
O O_11_2 0.28537 0.59089 0.14635

_iza_sc_Energy_eV_TO2 = 1.527233

_iza_sc_FrameworkDensity = 33.333237

_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 5.826858086 1.303734238 0.528114291 0.221945109 0.000001180 0.762696322 0.689258451 0.081557851 0.285371845 0.590892505 0.146346043 1.527233375
# Graph Descriptor
# 148-2
# 1
# 0 
# 2
# 0 45 0
# 0 51 0

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148-2_1_248 Dupes Run TOTOPOL

CIF file