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CIF file

# This CIF file was created by TO_anneal version 1.007

data_130-2_1_9_bgbmin.cif
# energy = 0.027595
#FD = 17.93 T-atoms/1000 Angstroms^3

_cell_length_a           10.1788
_cell_length_b           10.1788
_cell_length_c           8.6123
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/n c c'
_symmetry_Int_Tables_number 130
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10586 -0.10586 0.06242
O O_11_1 0.10587 -0.10587 0.25000
O O_11_2 0.00000 0.00000 0.00000
O O_11_3 -0.06570 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.027595

_iza_sc_FrameworkDensity = 17.931168

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 9 10.178760125 8.612349263 0.105860499 -0.105859628 0.062418104 -0.105873813 -0.065697262 0.249999272 0.000001027 0.027594594
# Graph Descriptor
# 130-2
# 1
# 0 
# 3
# 0 17 0
# 0 18 0
# 0 23 0

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130-2_1_9 Dupes Run TOTOPOL

CIF file