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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_19533_bgbmin.cif
# energy = 0.020998
#FD = 18.30 T-atoms/1000 Angstroms^3

_cell_length_a           21.1500
_cell_length_b           9.1203
_cell_length_c           9.1627
_cell_angle_alpha        90.0000
_cell_angle_beta         150.3494
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12914 0.17710 0.17404
O O_11_1 0.00000 0.22292 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.14441 0.00000 0.20395
O O_12_1 0.12204 0.23827 0.99384
Si Si2 0.13238 0.17469 0.85010
O O_22_1 0.00000 0.20893 0.50000
O O_22_2 0.25000 0.25000 1.00000
O O_22_3 0.15606 0.00000 0.90440

_iza_sc_Energy_eV_TO2 = 0.020998

_iza_sc_FrameworkDensity = 18.298933

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 19 21.150039347 9.120263966 9.162732633 2.624091646 0.129144883 0.177100165 0.174038356 0.132380573 0.174685797 0.850097136 0.222916247 0.144408686 0.203949895 0.122038763 0.238271249 0.993844359 0.208928049 0.156057472 0.904404645 0.020998104
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 16 0
# 0 18 0
# 0 2 1
# 1 4 1
# 1 17 1
# 1 18 1

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12_2_19533 Dupes Run TOTOPOL

CIF file