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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_20600_bgbmin.cif
# energy = 0.168861
#FD = 28.96 T-atoms/1000 Angstroms^3

_cell_length_a           7.2122
_cell_length_b           7.2031
_cell_length_c           10.6347
_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 0.01490 0.11430 0.12095
O O_11_1 0.00000 0.00000 0.25000
O O_11_2 0.09633 0.00000 0.00000
O O_12_1 0.20464 0.14824 0.40140
O O_12_2 0.14760 0.29568 0.15172
Si Si2 0.38618 0.01566 0.37096
O O_22_1 0.50000 0.09751 0.25000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.168861

_iza_sc_FrameworkDensity = 28.960553

_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 7.212238608 7.203055777 10.634725194 0.014897059 0.114297343 0.120946393 0.386179310 0.015657204 0.370957260 0.000000100 0.096331389 0.204641005 0.148242679 0.401397559 0.147603562 0.295677882 0.151721701 0.097506930 0.499995558 0.168861332
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 15 1
# 0 17 1
# 1 16 1
# 1 20 1

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20_2_20600 Dupes Run TOTOPOL

CIF file