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CIF file

# This CIF file was created by TO_anneal version 1.007

data_94_1_19_bgbmin.cif
# energy = 2.354006
#FD = 32.44 T-atoms/1000 Angstroms^3

_cell_length_a           7.1789
_cell_length_b           7.1789
_cell_length_c           4.7847
_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 0.00000 0.29051 0.31922
O O_11_1 0.50000 0.00000 0.10473
O O_11_2 0.16274 0.40717 0.50000
O O_11_3 0.34394 0.34394 0.00000

_iza_sc_Energy_eV_TO2 = 2.354006

_iza_sc_FrameworkDensity = 32.442801

_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 7.178924721 4.784679463 0.000001287 0.290513908 0.319215498 0.104725042 0.162735492 0.407168839 0.499999809 0.343936887 2.354005657
# Graph Descriptor
# 94
# 1
# 0 
# 3
# 0 2 0
# 0 5 0
# 0 20 0

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94_1_19 Dupes Run TOTOPOL

CIF file