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CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_97480_bgbmin.cif
# energy = 0.777434
#FD = 24.19 T-atoms/1000 Angstroms^3

_cell_length_a           17.9408
_cell_length_b           17.9408
_cell_length_c           5.3384
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17759 0.00000 0.21190
O O_11_1 0.24021 0.00000 1.00000
O O_11_2 0.17850 0.00000 0.50000
O O_11_3 0.15037 0.07518 0.85988
O O_12_1 0.27771 0.06057 0.69710
Si Si2 0.38155 0.11311 0.64200
O O_22_1 0.40221 0.20110 0.52137
O O_23_1 0.41661 0.07785 0.40599
O O_23_2 0.43635 0.13765 -0.09335
Si Si3 0.46337 0.09157 0.12280
O O_33_1 0.42907 0.00000 1.00000
O O_33_2 0.56822 0.13644 0.14923

_iza_sc_Energy_eV_TO2 = 0.777434

_iza_sc_FrameworkDensity = 24.192275

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 29 17.940824280 5.338390916 0.177586314 0.000000004 0.211895761 0.381551483 0.113106471 0.642004058 0.463366829 0.091574074 0.122799991 0.240208759 0.178501306 0.075184605 0.859883075 0.277710079 0.060567043 0.697099438 0.201104597 0.521374543 0.416610775 0.077845739 0.405990150 0.436349039 0.137648248 -0.093348549 0.429069333 0.136438217 0.149225784 0.777433522
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 36 0
# 0 19 1
# 1 48 1
# 1 0 2
# 1 1 2
# 2 18 2
# 2 45 2

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164_3_97480 Dupes Run TOTOPOL

CIF file