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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_9632_bgbmin.cif
# energy = 0.201390
#FD = 23.85 T-atoms/1000 Angstroms^3

_cell_length_a           11.2157
_cell_length_b           11.2157
_cell_length_c           5.3332
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20864 0.37487 0.31815
O O_11_1 0.11276 0.34999 0.09735
O O_12_1 0.28867 0.25409 0.31778
O O_12_2 0.22843 0.00529 0.25148
Si Si2 0.32834 0.11187 0.30547
O O_22_1 0.41852 0.10631 0.06996

_iza_sc_Energy_eV_TO2 = 0.201390

_iza_sc_FrameworkDensity = 23.849154

_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 20 11.215733429 5.333246346 0.208640212 0.374873769 0.318147431 0.328341467 0.111867393 0.305471446 0.112760401 0.349985490 0.097354359 0.288671763 0.254086339 0.317782068 0.228428436 0.005285633 0.251483567 0.418520220 0.106305920 0.069956465 0.201390424
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 13 1
# 1 17 1

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114_2_9632 Dupes Run TOTOPOL

CIF file