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CIF file

# This CIF file was created by TO_anneal version 1.007

data_134-2_1_21_bgbmin.cif
# energy = 4.378709
#FD = 32.47 T-atoms/1000 Angstroms^3

_cell_length_a           4.3651
_cell_length_b           4.3651
_cell_length_c           12.9314
_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 -0.25000 -0.25000 0.12493
O O_11_1 -0.25000 -0.25000 0.25000
O O_11_2 -0.25000 -0.25000 0.00000
O O_11_3 -0.00007 0.00007 0.33700

_iza_sc_Energy_eV_TO2 = 4.378709

_iza_sc_FrameworkDensity = 32.468512

_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 5 4.365071852 12.931378168 0.124931193 0.000065056 0.337004995 4.378709359
# Graph Descriptor
# 134-2
# 1
# 3 
# 3
# 0 13 0
# 0 22 0
# 0 43 0

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134-2_1_21 Dupes Run TOTOPOL

CIF file