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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_130_bgbmin.cif
# energy = 1.466094
#FD = 89.05 T-atoms/1000 Angstroms^3

_cell_length_a           7.9144
_cell_length_b           7.9144
_cell_length_c           7.9144
_cell_angle_alpha        9.0392
_cell_angle_beta         9.0392
_cell_angle_gamma        9.0392
_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 0.46903 0.68227 0.21306
O O_11_1 0.40222 0.85645 0.02645
O O_11_2 0.51848 0.49340 0.20363

_iza_sc_Energy_eV_TO2 = 1.466094

_iza_sc_FrameworkDensity = 89.052679

_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 11 7.914426388 0.157763007 0.469025716 0.682267004 0.213060700 0.402223293 0.856446608 0.026451624 0.518481529 0.493403681 0.203628156 1.466093674
# Graph Descriptor
# 148-2
# 1
# 0 
# 2
# 0 17 0
# 0 52 0

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148-2_1_130 Dupes Run TOTOPOL

CIF file