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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_25471_bgbmin.cif
# energy = 0.518983
#FD = 22.76 T-atoms/1000 Angstroms^3

_cell_length_a           14.1960
_cell_length_b           11.8887
_cell_length_c           11.8942
_cell_angle_alpha        90.0000
_cell_angle_beta         20.5016
_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 0.21105 0.19257 0.16800
O O_11_1 0.00000 0.24995 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.00552 0.10592 0.34976
O O_12_2 0.49972 0.13184 0.10998
Si Si2 0.23204 0.12028 0.47491
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.26387 0.00000 0.51510

_iza_sc_Energy_eV_TO2 = 0.518983

_iza_sc_FrameworkDensity = 22.757557

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 14.196037543 11.888738297 11.894185522 0.357819557 0.211052450 0.192565804 0.168003711 0.232035157 0.120281291 0.474906726 0.249952962 0.005522757 0.105917632 0.349759259 0.499724300 0.131840198 0.109979714 0.263873032 0.515103063 0.518982658
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 4 1
# 0 6 1
# 1 16 1
# 1 18 1

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12_2_25471 Dupes Run TOTOPOL

CIF file