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CIF file

# This CIF file was created by TO_anneal version 1.009

data_21_2_115462_bgbmin.cif
# energy = 0.255684
#FD = 21.98 T-atoms/1000 Angstroms^3

_cell_length_a           9.1176
_cell_length_b           9.0721
_cell_length_c           8.8004
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 2'
_symmetry_Int_Tables_number 21

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15177 0.10522 0.10093
O O_11_1 0.25000 0.25000 0.14006
O O_11_2 0.00000 0.14374 1.00000
O O_11_3 0.25000 0.00000 1.00000
O O_12_1 0.13779 0.00000 0.24998
Si Si2 0.15180 0.10524 0.60094
O O_22_1 0.25000 0.25000 0.64018
O O_22_2 0.00000 0.14377 0.50000
O O_22_3 0.25000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.255684

_iza_sc_FrameworkDensity = 21.979896

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

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

#MMJT_TO_anneal_parms 18 9.117636067 9.072122992 8.800415288 0.151767001 0.105218439 0.100926714 0.151799069 0.105241099 0.600940589 0.140056426 0.143742985 0.249999990 0.137788676 0.000003253 0.249976200 0.640180007 0.143769461 0.249999923 0.255683606
# Graph Descriptor
# 21
# 2
# 0 0 
# 7
# 0 9 0
# 0 12 0
# 0 21 0
# 0 22 1
# 1 9 1
# 1 13 1
# 1 22 1

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21_2_115462 Dupes Run TOTOPOL

CIF file