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CIF file

# This CIF file was created by TO_anneal version 1.007

data_16_1_8_bgbmin.cif
# energy = 2.225315
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.1253
_cell_length_b           6.1487
_cell_length_c           3.8078
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 2'
_symmetry_Int_Tables_number 16

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18587 0.25000 0.37390
O O_11_1 0.00000 0.24999 1.00000
O O_11_2 0.50000 0.24995 0.50000
O O_11_3 0.23409 0.00000 0.50000
O O_11_4 0.23409 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 2.225315

_iza_sc_FrameworkDensity = 33.333330

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 10 5.125318823 6.148677741 3.807839840 0.185869834 0.250003093 0.373902432 0.249989562 0.249954618 0.234091021 0.234089526 2.225314689
# Graph Descriptor
# 16
# 1
# 0 
# 4
# 0 15 0
# 0 19 0
# 0 22 0
# 0 25 0

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16_1_8 Dupes Run TOTOPOL

CIF file