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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_453_bgbmin.cif
# energy = 1.472016
#FD = 88.98 T-atoms/1000 Angstroms^3

_cell_length_a           11.4929
_cell_length_b           11.4929
_cell_length_c           11.4929
_cell_angle_alpha        5.8418
_cell_angle_beta         5.8418
_cell_angle_gamma        5.8418
_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 0.57437 0.16568 0.00226
O O_11_1 0.81579 0.61735 0.07449
O O_11_2 0.26693 0.73307 0.00000
O O_11_3 0.65303 0.50000 0.34697

_iza_sc_Energy_eV_TO2 = 1.472016

_iza_sc_FrameworkDensity = 88.976309

_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 11.492885957 0.101958525 0.574371566 0.165676017 0.002256041 0.815788642 0.617349759 0.074490566 0.733071490 0.346965103 1.472016293
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 15 0
# 0 40 0
# 0 59 0

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155-2_1_453 Dupes Run TOTOPOL

CIF file