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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_18610_bgbmin.cif
# energy = 0.290658
#FD = 22.01 T-atoms/1000 Angstroms^3

_cell_length_a           11.1279
_cell_length_b           8.5523
_cell_length_c           7.6390
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13118 0.06407 0.20115
O O_11_1 0.00000 0.00000 0.25000
O O_11_2 0.13795 0.00000 0.00000
O O_12_1 0.12843 0.24993 0.25038
O O_12_2 0.25000 0.49981 0.19438
Si Si2 0.13112 0.43574 0.29901
O O_22_1 0.00000 0.50000 0.25000
O O_22_2 0.13835 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.290658

_iza_sc_FrameworkDensity = 22.008374

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 19 11.127900706 8.552332454 7.638959508 0.131176201 0.064071830 0.201154699 0.131116579 0.435742271 0.299014838 0.000000249 0.137949467 0.128432611 0.249930516 0.250380430 0.249996731 0.499810029 0.194379804 0.499996922 0.138351878 0.290658314
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 0 1
# 0 18 1
# 1 15 1
# 1 22 1

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20_2_18610 Dupes Run TOTOPOL

CIF file