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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_25188_bgbmin.cif
# energy = 0.672037
#FD = 25.06 T-atoms/1000 Angstroms^3

_cell_length_a           6.3300
_cell_length_b           6.3300
_cell_length_c           15.9328
_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 0.00000 0.26352 0.04340
O O_11_1 0.00000 0.50000 0.03018
O O_11_2 0.21276 0.13122 0.04194
O O_12_1 0.18094 0.23956 0.38122
Si Si2 0.24135 0.26573 0.28214
O O_22_1 0.00000 0.19042 0.25000
O O_22_2 0.50000 0.19542 0.25000
O O_22_3 0.23419 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.672037

_iza_sc_FrameworkDensity = 25.062332

_iza_sc_avgTD10 = 1317.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 46 74 114 164 218 287 368 463 551 650 763 891 
1 4 10 21 42 77 118 162 224 300 362 455 544 660 753 868

loop_
_iza_sc_VertexSymbols
4.5_{2}.7.7.7.7
4.5.4.7.5.7

#MMJT_TO_anneal_parms 18 6.329990858 15.932808840 0.000000675 0.263518078 0.043401104 0.241348252 0.265729567 0.282144310 0.030177470 0.212762524 0.131223434 0.041938753 0.180939489 0.239561870 0.381217562 0.190418875 0.195416226 0.234192599 0.672036928
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 5 0
# 0 13 1
# 1 13 1
# 1 14 1
# 1 16 1

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112_2_25188 Dupes Run TOTOPOL

CIF file