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CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_352_bgbmin.cif
# energy = 0.227824
#FD = 25.88 T-atoms/1000 Angstroms^3

_cell_length_a           13.2022
_cell_length_b           7.4496
_cell_length_c           5.4480
_cell_angle_alpha        90.0000
_cell_angle_beta         35.2362
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.20167 0.25045
O O_11_1 0.00000 0.31572 1.00000
O O_11_2 0.00000 0.31659 0.50000
O O_11_3 0.09134 0.00000 0.07014
O O_12_1 0.21056 0.17553 0.33148
Si Si2 0.39317 0.28734 0.95450
O O_22_1 0.50000 0.21829 0.50000
O O_22_2 0.50000 0.25485 1.00000
O O_22_3 0.35338 0.50000 0.99997

_iza_sc_Energy_eV_TO2 = 0.227824

_iza_sc_FrameworkDensity = 25.878536

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 13.202171503 7.449628620 5.447950395 0.614987893 0.000000089 0.201668303 0.250448421 0.393166902 0.287336776 0.954500699 0.315724205 0.316593899 0.091342130 0.070141329 0.210558985 0.175529250 0.331480360 0.218286267 0.254849772 0.353383331 0.999973035 0.227823989
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 5 1
# 1 7 1
# 1 8 1
# 1 24 1

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10_2_352 Dupes Run TOTOPOL

CIF file