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CIF file

# This CIF file was created by TO_anneal version 1.007

data_112_1_33_bgbmin.cif
# energy = 4.377503
#FD = 32.50 T-atoms/1000 Angstroms^3

_cell_length_a           3.0851
_cell_length_b           3.0851
_cell_length_c           12.9311
_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 0.50000 0.50000 0.12508
O O_11_1 0.00000 0.50000 0.08700
O O_11_2 0.50000 0.50000 0.50000
O O_11_3 0.50000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 4.377503

_iza_sc_FrameworkDensity = 32.499407

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 4 3.085138677 12.931091298 0.125083272 0.086995495 4.377503038
# Graph Descriptor
# 112
# 1
# 4 
# 3
# 0 2 0
# 0 7 0
# 0 14 0

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112_1_33 Dupes Run TOTOPOL

CIF file