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CIF file

# This CIF file was created by TO_anneal version 1.009

data_21_2_145978_bgbmin.cif
# energy = 0.262534
#FD = 22.11 T-atoms/1000 Angstroms^3

_cell_length_a           9.0044
_cell_length_b           9.1199
_cell_length_c           8.8135
_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 0.15172 0.10638 0.14805
O O_11_1 0.25000 0.25000 0.10611
O O_11_2 0.13473 0.00000 1.00000
O O_12_1 0.00002 0.14774 0.25007
O O_12_2 0.25000 0.00001 0.25002
Si Si2 0.15174 0.10642 0.64800
O O_22_1 0.25000 0.25000 0.60598
O O_22_2 0.13475 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.262534

_iza_sc_FrameworkDensity = 22.106743

_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 19 9.004441677 9.119928597 8.813471084 0.151721645 0.106375327 0.148054473 0.151742287 0.106417231 0.647999219 0.106106663 0.134733912 0.000016608 0.147739457 0.250072997 0.249999875 0.000006108 0.250023022 0.605983170 0.134746793 0.262533520
# Graph Descriptor
# 21
# 2
# 0 0 
# 6
# 0 9 0
# 0 21 0
# 0 13 1
# 0 22 1
# 1 9 1
# 1 22 1

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21_2_145978 Dupes Run TOTOPOL

CIF file