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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_5955_bgbmin.cif
# energy = 0.352927
#FD = 21.50 T-atoms/1000 Angstroms^3

_cell_length_a           9.8726
_cell_length_b           9.8726
_cell_length_c           7.6354
_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 0.09060 0.18948 0.07745
O O_11_1 0.18170 0.06398 0.00102
O O_12_1 0.15847 0.33327 0.03159
O O_12_2 0.09410 0.19319 0.28845
Si Si2 0.30256 0.40363 0.00000
O O_22_1 0.43442 0.31129 0.00062

_iza_sc_Energy_eV_TO2 = 0.352927

_iza_sc_FrameworkDensity = 21.499378

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 20 9.872596208 7.635391968 0.090603051 0.189482639 0.077454399 0.302559005 0.403626847 0.000001504 0.181695342 0.063977029 0.001023872 0.158466443 0.333268633 0.031585681 0.094095295 0.193186034 0.288453497 0.434419303 0.311293957 0.000615616 0.352926797
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 5 0
# 0 0 1
# 0 17 1
# 1 7 1

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114_2_5955 Dupes Run TOTOPOL

CIF file