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CIF file

# This CIF file was created by TO_anneal version 1.006

data_115_2_66_bgbmin.cif
# energy = 0.011087
#FD = 18.63 T-atoms/1000 Angstroms^3

_cell_length_a           12.7662
_cell_length_b           12.7662
_cell_length_c           5.2688
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29588 0.11713 0.00002
O O_11_1 0.24711 0.00000 0.01778
O O_11_2 0.20211 0.20211 0.00000
O O_12_1 0.12771 0.36297 0.25943
O O_12_2 0.37225 0.13688 0.24057
Si Si2 0.20404 0.38283 0.50000
O O_22_1 0.25273 0.50000 0.48249
O O_22_2 0.29787 0.29787 0.50000

_iza_sc_Energy_eV_TO2 = 0.011087

_iza_sc_FrameworkDensity = 18.633035

_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 20 12.766229328 5.268792460 0.295883348 0.117132367 0.000016852 0.204040430 0.382828081 0.499996859 0.247105816 0.017778204 0.202107429 0.127706400 0.362969543 0.259430424 0.372246568 0.136884477 0.240573058 0.252727575 0.482485188 0.297870631 0.011087003
# Graph Descriptor
# 115
# 2
# 0 0 
# 6
# 0 13 0
# 0 17 0
# 0 17 1
# 0 18 1
# 1 14 1
# 1 18 1

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115_2_66 Dupes Run TOTOPOL

CIF file