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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_255833_bgbmin.cif
# energy = 0.123211
#FD = 28.96 T-atoms/1000 Angstroms^3

_cell_length_a           6.1820
_cell_length_b           4.1720
_cell_length_c           8.6205
_cell_angle_alpha        90.0000
_cell_angle_beta         111.2905
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16344 0.18760 0.16530
O O_11_1 0.00000 0.36720 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.32685 0.45160 0.10971
O O_12_2 0.32992 0.92791 0.30056
Si Si2 0.50000 0.68733 0.25000

_iza_sc_Energy_eV_TO2 = 0.123211

_iza_sc_FrameworkDensity = 28.962756

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 15 6.182030000 4.172020445 8.620527577 1.942386160 0.163443690 0.187604128 0.165295437 0.687326007 0.367204408 0.326852218 0.451596265 0.109705910 0.329917069 0.927906418 0.300555338 0.123211222
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 9 0
# 0 0 1
# 0 2 1

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13_2_255833 Dupes Run TOTOPOL

CIF file