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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_39194_bgbmin.cif
# energy = 0.001744
#FD = 23.93 T-atoms/1000 Angstroms^3

_cell_length_a           8.3888
_cell_length_b           15.8628
_cell_length_c           5.0249
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19532 0.09335 0.29559
O O_11_1 0.25000 0.00000 0.20292
O O_12_1 0.34669 0.15642 0.28298
O O_12_2 0.05658 0.12735 0.09845
O O_12_3 0.62756 0.09035 0.40223
Si Si2 0.53451 0.15596 0.20901
O O_22_1 0.60661 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.001744

_iza_sc_FrameworkDensity = 23.928404

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

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

#MMJT_TO_anneal_parms 20 8.388838697 15.862766167 5.024877460 0.195315295 0.093349654 0.295594980 0.534510165 0.155960030 0.209008893 0.202917379 0.346688453 0.156422634 0.282981400 0.056576153 0.127351254 0.098447072 0.627564379 0.090348064 0.402230292 0.606613374 0.001744209
# Graph Descriptor
# 52
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 16 1
# 0 17 1
# 1 5 1

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52_2_39194 Dupes Run TOTOPOL

CIF file