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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95_1_15_bgbmin.cif
# energy = 4.328602
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.1287
_cell_length_b           3.1287
_cell_length_c           24.5175
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.59055 0.00000 0.05857
O O_11_1 1.00000 0.24815 0.05773
O O_11_2 1.00000 0.00001 0.00000
O O_11_3 0.76586 0.76586 0.12500

_iza_sc_Energy_eV_TO2 = 4.328602

_iza_sc_FrameworkDensity = 33.333333

_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 10 3.128726083 24.517498870 0.590550030 0.000001620 0.058569501 0.999999583 0.248148984 0.057728812 0.000009367 0.765856925 4.328602292
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 3 0
# 0 15 0
# 0 23 0

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95_1_15 Dupes Run TOTOPOL

CIF file