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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_105847_bgbmin.cif
# energy = 0.105885
#FD = 24.59 T-atoms/1000 Angstroms^3

_cell_length_a           4.6849
_cell_length_b           8.2612
_cell_length_c           9.6292
_cell_angle_alpha        90.0000
_cell_angle_beta         60.8123
_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 0.10920 0.16268 0.05786
O O_11_1 0.00000 0.16421 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.02722 0.68596 0.00000
O O_12_2 0.49999 0.81760 0.45715
Si Si2 0.26950 0.65864 0.07040
O O_22_1 0.00000 0.62789 0.25000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.105885

_iza_sc_FrameworkDensity = 24.588514

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 4.684895161 8.261176966 9.629155553 1.061375362 0.109202257 0.162678771 0.057856583 0.269495433 0.658636511 0.070397491 0.164214557 0.027224427 0.685958126 0.000002014 0.499991504 0.817598512 0.457149989 0.627886802 0.105884783
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 9 0
# 0 11 1
# 0 17 1
# 1 3 1
# 1 17 1

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13_2_105847 Dupes Run TOTOPOL

CIF file