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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_138163_bgbmin.cif
# energy = 0.111861
#FD = 20.36 T-atoms/1000 Angstroms^3

_cell_length_a           25.8729
_cell_length_b           7.9322
_cell_length_c           23.3380
_cell_angle_alpha        90.0000
_cell_angle_beta         170.5555
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.34838 0.18820
O O_11_1 0.00000 0.44685 0.25000
O O_11_2 0.31792 0.32965 0.50000
O O_12_1 0.23600 0.06411 0.35846
Si Si2 0.00628 0.14046 0.05707
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.15071 0.31666 0.19103

_iza_sc_Energy_eV_TO2 = 0.111861

_iza_sc_FrameworkDensity = 20.357649

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}

#MMJT_TO_anneal_parms 20 25.872901836 7.932238999 23.337968071 2.976754811 0.000003820 0.348377822 0.188200822 0.006283250 0.140463044 0.057073516 0.446850405 0.317923660 0.329649849 0.499997493 0.235997082 0.064113571 0.358458001 0.150712385 0.316658331 0.191027232 0.111860858
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 23 0
# 0 26 1
# 1 9 1
# 1 23 1

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15_2_138163 Dupes Run TOTOPOL

CIF file