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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_40971_bgbmin.cif
# energy = 0.548073
#FD = 31.86 T-atoms/1000 Angstroms^3

_cell_length_a           4.9429
_cell_length_b           7.4703
_cell_length_c           12.1127
_cell_angle_alpha        90.0000
_cell_angle_beta         145.8498
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30100 0.14957 0.18646
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.42978 0.02732 0.33582
O O_12_2 0.02036 0.19336 0.66400
O O_12_3 0.77805 0.25000 0.79148
Si Si2 0.00895 0.10750 0.78784
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.548073

_iza_sc_FrameworkDensity = 31.862822

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897 
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 19 4.942942540 7.470271019 12.112654180 2.545559648 0.300999146 0.149567324 0.186461381 0.008947868 0.107504892 0.787836342 0.429780362 0.027317633 0.335822575 0.020360165 0.193361014 0.664001053 0.778053334 0.249998427 0.791480792 0.548073309
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 10 1
# 0 19 1
# 0 21 1
# 1 14 1

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14_2_40971 Dupes Run TOTOPOL

CIF file