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CIF file

# This CIF file was created by TO_anneal version 1.006

data_115_2_58_bgbmin.cif
# energy = 0.009928
#FD = 18.39 T-atoms/1000 Angstroms^3

_cell_length_a           12.8312
_cell_length_b           12.8312
_cell_length_c           5.2849
_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 0.20541 0.11754 0.24994
O O_11_1 0.25182 0.00000 0.25003
O O_11_2 0.13433 0.13433 0.00000
O O_11_3 0.13443 0.13443 0.50000
O O_12_1 0.30024 0.19975 0.24975
Si Si2 0.38245 0.29457 0.24995
O O_22_1 0.50000 0.24816 0.25005
O O_22_2 0.36564 0.36564 0.00000
O O_22_3 0.36555 0.36555 0.50000

_iza_sc_Energy_eV_TO2 = 0.009928

_iza_sc_FrameworkDensity = 18.388821

_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 12.831167330 5.284863447 0.205408938 0.117536477 0.249935050 0.382454761 0.294566033 0.249947619 0.251816569 0.250030843 0.134333167 0.134429747 0.300236437 0.199747646 0.249754731 0.248156406 0.250045931 0.365641113 0.365554156 0.009928402
# Graph Descriptor
# 115
# 2
# 0 0 
# 7
# 0 13 0
# 0 17 0
# 0 18 0
# 0 0 1
# 1 16 1
# 1 17 1
# 1 18 1

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115_2_58 Dupes Run TOTOPOL

CIF file