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CIF file

# This CIF file was created by TO_anneal version 1.007

data_134-2_1_22_bgbmin.cif
# energy = 0.207912
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.7218
_cell_length_b           7.7218
_cell_length_c           4.0250
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n n m'
_symmetry_Int_Tables_number 134
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.01100 -0.25000 0.25000
O O_11_1 -0.12847 -0.12847 0.50000
O O_11_2 0.12064 -0.12064 0.04876

_iza_sc_Energy_eV_TO2 = 0.207912

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 6 7.721842019 4.025032806 -0.011001826 -0.128466479 -0.120637355 0.048762370 0.207912143
# Graph Descriptor
# 134-2
# 1
# 5 
# 2
# 0 6 0
# 0 30 0

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134-2_1_22 Dupes Run TOTOPOL

CIF file