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CIF file

# This CIF file was created by TO_anneal version 1.007

data_93_1_130_bgbmin.cif
# energy = 1.055255
#FD = 29.55 T-atoms/1000 Angstroms^3

_cell_length_a           5.0691
_cell_length_b           5.0691
_cell_length_c           10.5367
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33796 0.20175 0.12305
O O_11_1 0.50000 1.00000 0.19754
O O_11_2 0.50000 0.50000 0.11551
O O_11_3 0.25338 1.00000 0.00000
O O_11_4 0.17255 0.17255 0.25000

_iza_sc_Energy_eV_TO2 = 1.055255

_iza_sc_FrameworkDensity = 29.548114

_iza_sc_avgTD10 = 1283.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 79 120 167 218 276 344 418 497 583 678 782

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.10_{6}.6_{2}.10_{12}

#MMJT_TO_anneal_parms 9 5.069066550 10.536690640 0.337959427 0.201750822 0.123053591 0.197544953 0.115512432 0.253376923 0.172547754 1.055255035
# Graph Descriptor
# 93
# 1
# 0 
# 4
# 0 6 0
# 0 7 0
# 0 15 0
# 0 18 0

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93_1_130 Dupes Run TOTOPOL

CIF file