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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_357_bgbmin.cif
# energy = 3.496812
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2545
_cell_length_b           6.2545
_cell_length_c           6.2545
_cell_angle_alpha        110.6051
_cell_angle_beta         110.6051
_cell_angle_gamma        110.6051
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.73217 0.26132 0.26132
O O_11_1 0.59411 0.78416 0.00005
O O_11_2 0.74808 0.50000 0.25192
O O_11_3 0.44917 0.55083 0.00000

_iza_sc_Energy_eV_TO2 = 3.496812

_iza_sc_FrameworkDensity = 33.332052

_iza_sc_avgTD10 = 1419.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 86 133 179 240 307 381 464 554 656 765 875

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{13}

#MMJT_TO_anneal_parms 10 6.254510845 1.930422564 0.732173234 0.261323861 0.261323832 0.594109681 0.784159479 0.000047673 0.251921504 0.550828837 3.496812351
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 13 0
# 0 42 0
# 0 66 0

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155-2_1_357 Dupes Run TOTOPOL

CIF file