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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_19578_bgbmin.cif
# energy = 0.019601
#FD = 17.99 T-atoms/1000 Angstroms^3

_cell_length_a           21.0614
_cell_length_b           9.3211
_cell_length_c           13.8701
_cell_angle_alpha        90.0000
_cell_angle_beta         160.9378
_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 0.04936 0.17109 0.18235
O O_11_1 0.00000 0.20627 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.07403 0.00000 0.23219
O O_12_1 0.12606 0.22921 0.00188
Si Si2 0.28417 0.17141 0.15151
O O_22_1 0.50000 0.20838 0.50000
O O_22_2 0.25000 0.25000 1.00000
O O_22_3 0.26081 0.00000 0.10439

_iza_sc_Energy_eV_TO2 = 0.019601

_iza_sc_FrameworkDensity = 17.991983

_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 21.061422591 9.321057677 13.870069419 2.808893964 0.049359634 0.171087694 0.182354314 0.284165146 0.171410707 0.151506048 0.206270547 0.074032783 0.232194191 0.126061308 0.229212800 0.001884682 0.208382969 0.260810233 0.104393036 0.019601291
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 16 0
# 0 18 0
# 0 3 1
# 1 7 1
# 1 15 1
# 1 18 1

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12_2_19578 Dupes Run TOTOPOL

CIF file