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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_54038_bgbmin.cif
# energy = 0.975183
#FD = 29.56 T-atoms/1000 Angstroms^3

_cell_length_a           5.1911
_cell_length_b           5.1911
_cell_length_c           12.5542
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22289 0.21963 0.32823
O O_11_1 0.00000 0.00000 0.36567
O O_11_2 0.00000 0.27733 0.25000
O O_11_3 0.50000 0.22517 0.25000
O O_12_1 0.25819 0.42666 0.42406
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.975183

_iza_sc_FrameworkDensity = 29.559105

_iza_sc_avgTD10 = 1599.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 62 99 145 209 269 342 432 509 620 727 841 980 
1 4 12 30 56 104 146 204 276 354 404 544 610 740 856 966

loop_
_iza_sc_VertexSymbols
4.6.6_{2}.8.6_{2}.8_{2}
6.6.8.8.8.8

#MMJT_TO_anneal_parms 11 5.191101423 12.554218545 0.222890640 0.219626029 0.328232390 0.365673773 0.277325848 0.225169848 0.258190393 0.426656833 0.424063169 0.975182985
# Graph Descriptor
# 112
# 2
# 0 8 
# 4
# 0 1 0
# 0 13 0
# 0 14 0
# 0 0 1

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112_2_54038 Dupes Run TOTOPOL

CIF file