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CIF file

# This CIF file was created by TO_anneal version 1.009

data_80_2_27133_bgbmin.cif
# energy = 0.024774
#FD = 18.04 T-atoms/1000 Angstroms^3

_cell_length_a           7.1060
_cell_length_b           7.1060
_cell_length_c           17.5675
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41'
_symmetry_Int_Tables_number 80

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00055 0.22881 0.00000
O O_11_1 0.00000 0.50000 0.25000
O O_12_1 0.18437 0.30936 0.04273
O O_12_2 0.18321 0.68867 0.04287
O O_12_3 0.30116 0.49857 0.16311
Si Si2 0.28946 0.49942 0.07143
O O_22_1 0.50000 0.50000 0.03685

_iza_sc_Energy_eV_TO2 = 0.024774

_iza_sc_FrameworkDensity = 18.036991

_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 18 7.105966707 17.567483552 0.000549391 0.228813332 0.289460433 0.499416651 0.071427512 0.249999900 0.184370559 0.309356111 0.042732374 0.183214153 0.688671355 0.042866151 0.301156746 0.498565969 0.163107151 0.036852326 0.024773805
# Graph Descriptor
# 80
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 4 1
# 0 13 1
# 1 7 1

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80_2_27133 Dupes Run TOTOPOL

CIF file