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CIF file

# This CIF file was created by TO_anneal version 1.007

data_131_1_1_bgbmin.cif
# energy = 2.155865
#FD = 30.05 T-atoms/1000 Angstroms^3

_cell_length_a           6.7282
_cell_length_b           6.7282
_cell_length_c           11.7618
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25863 0.24597 0.12592
O O_11_1 0.18285 0.18285 0.25000
O O_11_2 0.17209 0.23211 0.00000
O O_11_3 0.32987 0.00000 0.11462
O O_11_4 0.32515 0.50000 0.13302

_iza_sc_Energy_eV_TO2 = 2.155865

_iza_sc_FrameworkDensity = 30.050567

_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 12 6.728168685 11.761793862 0.258633775 0.245974703 0.125923809 0.182845095 0.172094143 0.232112043 0.329870106 0.114624108 0.325149031 0.133024458 2.155864555
# Graph Descriptor
# 131
# 1
# 0 
# 4
# 0 9 0
# 0 18 0
# 0 23 0
# 0 24 0

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131_1_1 Dupes Run TOTOPOL

CIF file