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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_36799_bgbmin.cif
# energy = 0.694102
#FD = 23.15 T-atoms/1000 Angstroms^3

_cell_length_a           8.3607
_cell_length_b           8.3607
_cell_length_c           9.8893
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13522 0.38803 0.08097
O O_11_1 0.00000 0.50000 0.13400
O O_12_1 0.23011 0.25899 0.16801
O O_12_2 0.25457 0.50000 0.00000
O O_12_3 0.00000 0.30627 0.00000
Si Si2 0.38316 0.15398 0.10596
O O_22_1 0.50000 0.14076 0.25000

_iza_sc_Energy_eV_TO2 = 0.694102

_iza_sc_FrameworkDensity = 23.145763

_iza_sc_avgTD10 = 1034.500

loop_
_iza_sc_CoordinationSequence
1 4 8 19 35 62 96 123 175 231 276 336 423 472 548 670 
1 4 9 18 38 63 92 132 176 221 285 345 399 489 561 627

loop_
_iza_sc_VertexSymbols
3.8.3.8.6_{2}.11_{2}
3.10_{4}.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 19 8.360664849 9.889329726 0.135220335 0.388025110 0.080970809 0.383156197 0.153976887 0.105959691 0.134004142 0.230107597 0.258988480 0.168006959 0.254565452 0.499999677 0.000000114 0.000000227 0.306269238 0.000000069 0.140764401 0.694102130
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 2 0
# 0 0 1
# 0 7 1
# 0 9 1
# 1 14 1

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112_2_36799 Dupes Run TOTOPOL

CIF file