#------------------------------------------------------------------------------
#$Date: 2015-10-02 11:25:16 +0300 (Fri, 02 Oct 2015) $
#$Revision: 308 $
#$URL: svn://localhost/tcod/cif/20/00/04/20000422.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20000422
loop_
_publ_author_name
'Vanpoucke, Danny E P'
'Jaeken, Jan W'
'De Baerdemacker, Stijn'
'Lejaeghere, Kurt'
'Van Speybroeck, Veronique'
_publ_section_title
;
 Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first
 principles
;
_journal_name_full               'Beilstein Journal of Nanotechnology'
_journal_page_first              1738
_journal_paper_doi               10.3762/bjnano.5.184
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C32 H16 O20 V4'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.00040
_cell_angle_beta                 90.08141
_cell_angle_gamma                90.00001
_cell_formula_units_Z            1
_cell_length_a                   16.23684
_cell_length_b                   13.96850
_cell_length_c                   6.85483
_cell_volume                     1554.703
_pd_phase_name                   MIL_47(V)_LargePore_AntiFerromagnetic2
_cod_data_source_file            2190-4286-5-184-S4.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
Manually setting "C32 H16 O20 V4" as summary chemical formula, using
Z = 1, since both values are not given in original files.

Andrius Merkys
2015-09-30
;
_dft_bulk_modulus                8130000
_dft_cell_energy_conv            0.00000001
_dft_BZ_integration_method       Monkhorst-Pack
_dft_kinetic_energy_cutoff_wavefunctions    500
_dft_pseudopotential_type        PAW
_dft_XC_functional_type          GGA
_tcod_database_code              20000422
_tcod_model                      DFT
_tcod_software_package           VASP
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
V1 1.0 0.748948 0.739193 0.218591 Biso 1.000000 V
V2 1.0 0.748949 0.760763 0.718591 Biso 1.000000 V
V3 1.0 0.248951 0.260762 0.218594 Biso 1.000000 V
V4 1.0 0.248950 0.239193 0.718594 Biso 1.000000 V
O1 1.0 0.662089 0.657299 0.332285 Biso 1.000000 O
O2 1.0 0.162091 0.157297 0.832288 Biso 1.000000 O
O3 1.0 0.837322 0.665493 0.665650 Biso 1.000000 O
O4 1.0 0.337324 0.165493 0.165653 Biso 1.000000 O
O5 1.0 0.162818 0.336896 0.663529 Biso 1.000000 O
O6 1.0 0.662818 0.836898 0.163527 Biso 1.000000 O
O7 1.0 0.333567 0.344873 0.335029 Biso 1.000000 O
O8 1.0 0.833566 0.844873 0.835028 Biso 1.000000 O
O9 1.0 0.337325 0.334462 0.665652 Biso 1.000000 O
O10 1.0 0.837325 0.834460 0.165650 Biso 1.000000 O
O11 1.0 0.162092 0.342658 0.332286 Biso 1.000000 O
O12 1.0 0.662091 0.842661 0.832284 Biso 1.000000 O
O13 1.0 0.833564 0.655080 0.335026 Biso 1.000000 O
O14 1.0 0.333567 0.155083 0.835029 Biso 1.000000 O
O15 1.0 0.662816 0.663062 0.663529 Biso 1.000000 O
O16 1.0 0.162819 0.163058 0.163531 Biso 1.000000 O
O17 1.0 0.748817 0.695621 0.994244 Biso 1.000000 O
O18 1.0 0.248821 0.195620 0.494247 Biso 1.000000 O
O19 1.0 0.248821 0.304334 0.994248 Biso 1.000000 O
O20 1.0 0.748819 0.804335 0.494244 Biso 1.000000 O
C1 1.0 0.527969 0.536528 0.326722 Biso 1.000000 C
C2 1.0 0.027972 0.036523 0.826722 Biso 1.000000 C
C3 1.0 0.969730 0.536452 0.681036 Biso 1.000000 C
C4 1.0 0.469731 0.036453 0.181037 Biso 1.000000 C
C5 1.0 0.035230 0.472260 0.680522 Biso 1.000000 C
C6 1.0 0.535231 0.972261 0.180523 Biso 1.000000 C
C7 1.0 0.462358 0.472866 0.327311 Biso 1.000000 C
C8 1.0 0.962361 0.972862 0.827311 Biso 1.000000 C
C9 1.0 0.469732 0.463504 0.681037 Biso 1.000000 C
C10 1.0 0.969734 0.963502 0.181037 Biso 1.000000 C
C11 1.0 0.027970 0.463428 0.326721 Biso 1.000000 C
C12 1.0 0.527974 0.963435 0.826720 Biso 1.000000 C
C13 1.0 0.962358 0.527089 0.327310 Biso 1.000000 C
C14 1.0 0.462362 0.027096 0.827309 Biso 1.000000 C
C15 1.0 0.535232 0.527697 0.680524 Biso 1.000000 C
C16 1.0 0.035234 0.027694 0.180523 Biso 1.000000 C
C17 1.0 0.564813 0.564421 0.503267 Biso 1.000000 C
C18 1.0 0.634863 0.632949 0.499858 Biso 1.000000 C
C19 1.0 0.064816 0.064418 0.003268 Biso 1.000000 C
C20 1.0 0.134866 0.132946 0.999860 Biso 1.000000 C
C21 1.0 0.932887 0.564176 0.504390 Biso 1.000000 C
C22 1.0 0.863008 0.632956 0.501995 Biso 1.000000 C
C23 1.0 0.432890 0.064179 0.004390 Biso 1.000000 C
C24 1.0 0.363010 0.132958 0.001997 Biso 1.000000 C
C25 1.0 0.064814 0.435535 0.503267 Biso 1.000000 C
C26 1.0 0.134865 0.367008 0.499859 Biso 1.000000 C
C27 1.0 0.564816 0.935539 0.003266 Biso 1.000000 C
C28 1.0 0.634866 0.867011 0.999857 Biso 1.000000 C
C29 1.0 0.432888 0.435779 0.504391 Biso 1.000000 C
C30 1.0 0.363010 0.366998 0.501998 Biso 1.000000 C
C31 1.0 0.932890 0.935776 0.004391 Biso 1.000000 C
C32 1.0 0.863010 0.866997 0.001996 Biso 1.000000 C
H1 1.0 0.551622 0.565893 0.190722 Biso 1.000000 H
H2 1.0 0.051626 0.065887 0.690722 Biso 1.000000 H
H3 1.0 0.946195 0.566104 0.816969 Biso 1.000000 H
H4 1.0 0.446194 0.066103 0.316970 Biso 1.000000 H
H5 1.0 0.064686 0.449981 0.816017 Biso 1.000000 H
H6 1.0 0.564685 0.949979 0.316018 Biso 1.000000 H
H7 1.0 0.432822 0.450848 0.191817 Biso 1.000000 H
H8 1.0 0.932826 0.950842 0.691817 Biso 1.000000 H
H9 1.0 0.446198 0.433851 0.816970 Biso 1.000000 H
H10 1.0 0.946199 0.933850 0.316971 Biso 1.000000 H
H11 1.0 0.051624 0.434063 0.190721 Biso 1.000000 H
H12 1.0 0.551630 0.934072 0.690719 Biso 1.000000 H
H13 1.0 0.932824 0.549107 0.191815 Biso 1.000000 H
H14 1.0 0.432829 0.049116 0.691815 Biso 1.000000 H
H15 1.0 0.564688 0.549977 0.816018 Biso 1.000000 H
H16 1.0 0.064689 0.049975 0.316018 Biso 1.000000 H