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CIF file

# This CIF file was created by TO_anneal version 1.009

data_119_2_129_bgbmin.cif
# energy = 0.018248
#FD = 17.48 T-atoms/1000 Angstroms^3

_cell_length_a           7.1618
_cell_length_b           7.1618
_cell_length_c           17.8449
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.22078 0.03554
O O_11_1 0.50000 0.00000 0.01644
O O_11_2 0.31492 0.31492 0.00000
O O_12_1 0.50000 0.24995 0.12500
Si Si2 0.50000 0.27920 0.21444
O O_22_1 0.50000 0.50000 0.23351
O O_22_2 0.31491 0.18509 0.25000

_iza_sc_Energy_eV_TO2 = 0.018248

_iza_sc_FrameworkDensity = 17.481017

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 12 7.161765168 17.844859120 0.220776873 0.035544634 0.279199642 0.214444478 0.016442303 0.314915256 0.249945865 0.124996747 0.233511271 0.185088280 0.018248405
# Graph Descriptor
# 119
# 2
# 12 12 
# 5
# 0 3 0
# 0 6 0
# 0 0 1
# 1 4 1
# 1 7 1

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119_2_129 Dupes Run TOTOPOL

CIF file