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CIF file

# This CIF file was created by TO_anneal version 1.009

data_125_2_24297_bgbmin.cif
# energy = 0.233157
#FD = 20.33 T-atoms/1000 Angstroms^3

_cell_length_a           14.5180
_cell_length_b           14.5180
_cell_length_c           7.4680
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n b m:1'
_symmetry_Int_Tables_number 125

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10812 0.24557 0.00001
O O_11_1 0.26812 0.00000 0.00000
O O_11_2 0.13782 0.13782 0.00000
O O_11_3 0.17924 0.32076 0.09191
O O_12_1 0.25669 0.11434 0.21354
Si Si2 0.25135 0.10635 0.42871
O O_22_1 0.00000 0.24947 0.50000
O O_22_2 0.16069 0.16069 0.50000
O O_22_3 0.34337 0.15663 0.50000

_iza_sc_Energy_eV_TO2 = 0.233157

_iza_sc_FrameworkDensity = 20.329601

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 19 14.518045009 7.468009326 0.108119282 0.245565911 0.000006056 0.251352493 0.106350666 0.428710691 0.268124231 0.137823212 0.320762262 0.091910550 0.256693415 0.114336799 0.213536992 0.249469915 0.160689827 0.156634809 0.499999291 0.233157474
# Graph Descriptor
# 125
# 2
# 0 0 
# 7
# 0 8 0
# 0 16 0
# 0 42 0
# 0 16 1
# 1 13 1
# 1 17 1
# 1 42 1

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125_2_24297 Dupes Run TOTOPOL

CIF file