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CIF file

# This CIF file was created by TO_anneal version 1.007

data_131_1_3_bgbmin.cif
# energy = 4.377500
#FD = 32.50 T-atoms/1000 Angstroms^3

_cell_length_a           3.0850
_cell_length_b           3.0850
_cell_length_c           12.9307
_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 0.50000 0.50000 0.12492
O O_11_1 0.00000 0.50000 0.16302
O O_11_2 0.50000 0.50000 0.00000
O O_11_3 0.50000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 4.377500

_iza_sc_FrameworkDensity = 32.503121

_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 4 3.085004324 12.930739736 0.124919338 0.163023671 4.377500316
# Graph Descriptor
# 131
# 1
# 4 
# 3
# 0 2 0
# 0 6 0
# 0 9 0

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131_1_3 Dupes Run TOTOPOL

CIF file