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CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_38047_bgbmin.cif
# energy = 0.701329
#FD = 30.68 T-atoms/1000 Angstroms^3

_cell_length_a           6.0161
_cell_length_b           6.0161
_cell_length_c           12.4774
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.96183 0.28671 0.16666
O O_11_1 0.81650 1.00000 0.16667
O O_12_1 0.96859 0.30281 0.03578
O O_12_2 0.41544 0.67873 0.09658
O O_12_3 0.90262 0.68054 0.09775
Si Si2 0.22208 0.80538 0.07445
O O_22_1 0.32101 1.00000 0.16667

_iza_sc_Energy_eV_TO2 = 0.701329

_iza_sc_FrameworkDensity = 30.682645

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933 
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 19 6.016122788 12.477409784 0.961826751 0.286705722 0.166661458 0.222075368 0.805376639 0.074451778 0.816500313 0.968591951 0.302807700 0.035779376 0.415442847 0.678727388 0.096575097 0.902622621 0.680539962 0.097749620 0.321010153 0.701328521
# Graph Descriptor
# 154
# 2
# 0 0 
# 5
# 0 18 0
# 0 9 1
# 0 22 1
# 0 24 1
# 1 23 1

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154_2_38047 Dupes Run TOTOPOL

CIF file