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CIF file

# This CIF file was created by TO_anneal version 1.006

data_125_2_27523_bgbmin.cif
# energy = 0.011391
#FD = 18.68 T-atoms/1000 Angstroms^3

_cell_length_a           18.0134
_cell_length_b           18.0134
_cell_length_c           5.2788
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n b m:1'
_symmetry_Int_Tables_number 125

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08961 0.20666 0.00125
O O_11_1 0.20318 0.00000 0.00000
O O_11_2 0.12302 0.12302 0.00000
O O_12_1 0.25040 0.11841 0.24788
O O_12_2 0.11842 0.24961 0.25213
Si Si2 0.29334 0.08961 0.49874
O O_22_1 0.00000 0.29681 0.50000
O O_22_2 0.37696 0.12304 0.49985

_iza_sc_Energy_eV_TO2 = 0.011391

_iza_sc_FrameworkDensity = 18.682045

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 19 18.013428182 5.278770972 0.089609606 0.206655890 0.001248486 0.293343311 0.089607813 0.498741124 0.203184040 0.123020755 0.250395048 0.118409549 0.247876773 0.118417403 0.249609657 0.252126239 0.296813360 0.123035331 0.499854135 0.011391243
# Graph Descriptor
# 125
# 2
# 0 0 
# 6
# 0 8 0
# 0 16 0
# 0 16 1
# 0 17 1
# 1 13 1
# 1 42 1

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125_2_27523 Dupes Run TOTOPOL

CIF file