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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_87_bgbmin.cif
# energy = 1.098567
#FD = 29.57 T-atoms/1000 Angstroms^3

_cell_length_a           4.7247
_cell_length_b           4.7247
_cell_length_c           4.7247
_cell_angle_alpha        98.6619
_cell_angle_beta         98.6619
_cell_angle_gamma        98.6619
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_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 0.31597 0.92194 0.31595
O O_11_1 0.60682 0.41042 0.18516
O O_11_2 0.99666 0.32297 0.00003

_iza_sc_Energy_eV_TO2 = 1.098567

_iza_sc_FrameworkDensity = 29.573313

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 11 4.724695461 1.721975657 0.315967027 0.921940282 0.315950022 0.606815459 0.410419408 0.185160142 0.996660731 0.322970265 0.000026694 1.098567295
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 19 0
# 0 20 0

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146-2_1_87 Dupes Run TOTOPOL

CIF file