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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_54026_bgbmin.cif
# energy = 0.485464
#FD = 29.50 T-atoms/1000 Angstroms^3

_cell_length_a           4.9528
_cell_length_b           4.9528
_cell_length_c           13.8191
_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 0.17221 0.29554 0.34549
O O_11_1 0.00000 0.00000 0.33798
O O_11_2 0.00000 0.50000 0.40734
O O_11_3 0.24725 0.50000 0.25000
O O_12_1 0.41628 0.26540 0.42347
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.485464

_iza_sc_FrameworkDensity = 29.500242

_iza_sc_avgTD10 = 1442.200

loop_
_iza_sc_CoordinationSequence
1 4 11 27 52 87 128 186 246 311 387 471 557 654 764 876 
1 4 12 30 48 88 130 188 240 322 388 468 554 672 756 886

loop_
_iza_sc_VertexSymbols
4.7.6.6_{2}.6_{2}.7_{3}
6.6.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 11 4.952763592 13.819082832 0.172213339 0.295540394 0.345490609 0.337977688 0.407342815 0.247252843 0.416282113 0.265395937 0.423470251 0.485463585
# Graph Descriptor
# 112
# 2
# 0 8 
# 4
# 0 1 0
# 0 2 0
# 0 16 0
# 0 0 1

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112_2_54026 Dupes Run TOTOPOL

CIF file