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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_136_bgbmin.cif
# energy = 2.852084
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.3394
_cell_length_b           5.3394
_cell_length_c           8.4183
_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 0.23262 0.23262 0.36505
O O_11_1 0.25652 0.00000 1.00000
O O_11_2 0.34228 0.00000 0.75000
O O_11_3 0.50000 0.36388 1.00000

_iza_sc_Energy_eV_TO2 = 2.852084

_iza_sc_FrameworkDensity = 33.333321

_iza_sc_avgTD10 = 1138.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673

loop_
_iza_sc_VertexSymbols
4.8.4.8_{5}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 10 5.339400664 8.418338526 0.232622480 0.232622471 0.365050830 0.256515418 0.000000573 0.999998570 0.342284931 0.363883005 2.852084358
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 10 0
# 0 18 0
# 0 25 0

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95a_1_136 Dupes Run TOTOPOL

CIF file