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CIF file

# This CIF file was created by TO_anneal version 1.007

data_94_1_20_bgbmin.cif
# energy = 2.353627
#FD = 32.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.1785
_cell_length_b           7.1785
_cell_length_c           4.7837
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 21 2'
_symmetry_Int_Tables_number 94

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20929 0.50000 0.18054
O O_11_1 0.50000 0.00000 0.39711
O O_11_2 0.09273 0.33721 0.00000
O O_11_3 0.15556 0.15556 0.50000

_iza_sc_Energy_eV_TO2 = 2.353627

_iza_sc_FrameworkDensity = 32.453041

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 10 7.178536696 4.783686835 0.209288464 0.499999989 0.180538565 0.397106513 0.092727764 0.337210703 0.000001017 0.155562630 2.353627215
# Graph Descriptor
# 94
# 1
# 0 
# 3
# 0 2 0
# 0 5 0
# 0 25 0

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94_1_20 Dupes Run TOTOPOL

CIF file