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CIF file

# This CIF file was created by TO_anneal version 1.007

data_101_1_2_bgbmin.cif
# energy = 1.464476
#FD = 21.38 T-atoms/1000 Angstroms^3

_cell_length_a           7.8867
_cell_length_b           7.8867
_cell_length_c           6.0162
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 c m'
_symmetry_Int_Tables_number 101

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20485 0.50000 0.00000
O O_11_1 0.00000 0.50000 0.00015
O O_11_2 0.27471 0.49993 0.24996
O O_11_3 0.29542 0.29542 0.50010

_iza_sc_Energy_eV_TO2 = 1.464476

_iza_sc_FrameworkDensity = 21.378686

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 10 7.886696666 6.016150638 0.204854661 0.499999999 0.000145175 0.274705131 0.499931435 0.249957674 0.295423084 0.500102372 1.464476201
# Graph Descriptor
# 101
# 1
# 0 
# 3
# 0 6 0
# 0 22 0
# 0 31 0

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101_1_2 Dupes Run TOTOPOL

CIF file