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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_1370_bgbmin.cif
# energy = 1.724596
#FD = 28.18 T-atoms/1000 Angstroms^3

_cell_length_a           5.4784
_cell_length_b           5.4784
_cell_length_c           9.4588
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37918 0.28331 0.78368
O O_11_1 0.30911 0.00000 0.75000
O O_11_2 0.50000 0.17995 0.50000
O O_11_3 0.35333 0.35333 0.62500
O O_11_4 0.34525 0.34525 0.12500

_iza_sc_Energy_eV_TO2 = 1.724596

_iza_sc_FrameworkDensity = 28.180073

_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 9 5.478429061 9.458794429 0.379180861 0.283308099 0.783678772 0.309112395 0.179947209 0.353331240 0.345250116 1.724596423
# Graph Descriptor
# 95
# 1
# 0 
# 4
# 0 24 0
# 0 26 0
# 0 28 0
# 0 32 0

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95a_1_1370 Dupes Run TOTOPOL

CIF file