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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_735_bgbmin.cif
# energy = 0.009556
#FD = 21.75 T-atoms/1000 Angstroms^3

_cell_length_a           12.2236
_cell_length_b           12.2236
_cell_length_c           4.9223
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00002 0.17822 0.57001
O O_11_1 0.10850 0.10847 0.50005
O O_12_1 0.00005 0.28949 0.39047
O O_12_2 0.00003 0.20982 0.89006
Si Si2 0.00001 0.32090 0.07048
O O_22_1 0.10820 0.39180 0.00003
O O_22_2 0.39163 0.10837 0.99978

_iza_sc_Energy_eV_TO2 = 0.009556

_iza_sc_FrameworkDensity = 21.754768

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 21 12.223632860 4.922264355 0.000016159 0.178221936 0.570007496 0.000014432 0.320900034 0.070475203 0.108502129 0.108470279 0.500048554 0.000051286 0.289490186 0.390473964 0.000027386 0.209820595 0.890059000 0.391803266 0.000026651 0.108373607 0.999780769 0.009556150
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 1 1
# 1 36 1
# 1 42 1

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113_2_735 Dupes Run TOTOPOL

CIF file