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CIF file

# This CIF file was created by TO_anneal version 1.009

data_81_2_3904_bgbmin.cif
# energy = 0.781401
#FD = 25.75 T-atoms/1000 Angstroms^3

_cell_length_a           8.8047
_cell_length_b           8.8047
_cell_length_c           4.0078
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33623 0.10586 0.64134
O O_12_1 0.24533 0.26515 0.71694
O O_12_2 0.00000 0.35263 0.70508
O O_12_3 0.01702 0.22351 0.19182
O O_12_4 0.49999 0.15112 0.81773
Si Si2 0.12421 0.33437 0.00000

_iza_sc_Energy_eV_TO2 = 0.781401

_iza_sc_FrameworkDensity = 25.748734

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 20 8.804679841 4.007808530 0.336227958 0.105861585 0.641338096 0.124209792 0.334370279 0.000001227 0.245329790 0.265147063 0.716942727 0.000000290 0.352628441 0.705082455 0.017020065 0.223505469 0.191816163 0.499993059 0.151121638 0.817725307 0.781400670
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 1 1
# 0 15 1
# 0 16 1
# 0 25 1

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81_2_3904 Dupes Run TOTOPOL

CIF file