#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2019-03-19 15:04:48 +0200 (Tue, 19 Mar 2019) $
#$Revision: 1334 $
#$URL: svn://172.16.1.111/rod/cif/3/50/02/3500267.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3500267
loop_
_publ_author_name
'Petit, S'
'El Mendili, Y'
'Chateigner, D'
_publ_section_title
;
 Calculated Raman spectrum of Hematite
;
_journal_name_full               'Personal communication to ROD'
_journal_year                    2019
_chemical_formula_structural     'O4 Fe2.66'
_chemical_formula_sum            'Fe2.66 O4'
_chemical_name_mineral           hematite
_chemical_name_systematic        'iron oxide'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.03
_cell_length_b                   5.03
_cell_length_c                   13.75
_cod_original_formula_sum        'O4 Fe2.66'
_tcod_model                      DFT
_tcod_software_package           CRYSTAL17
_tcod_structure_type             crystal-ground-state
_dft_atom_basisset               pob-DZVPP
_dft_atom_basisset_citation_id   1
_dft_BZ_integration_grid_X       8
_dft_BZ_integration_grid_Y       8
_dft_BZ_integration_grid_Z       8
_dft_BZ_integration_method       Monkhorst-Pack
_dft_cell_magn_spin_moment       0
_dft_XC_exchange_functional_name hyb_gga_xc_b3lyp
_raman_determination_method      theoretical
_raman_theoretical_model.temperature 300
_raman_theoretical_model.pressure 100
_raman_theoretical_model.excitation_laser_wavelength 532
_rod_data_source.file            theoretical-HEMATITE532.rod
_rod_data_source.block           3500027
_rod_database.code               3500267
loop_
_citation.id
_citation.doi
1 10.1002/jcc.23153
loop_
_raman_theoretical_mode.shift
_raman_theoretical_mode.symmetry
_raman_theoretical_mode.intensity
169.8133 Ag 0.01
226.3711 Ag 456.33
244.1539 Eg 32.55
288.4530 Eg 1000.00
302.0911 Eg 449.58
418.3299 Eg 886.59
440.9468 Ag 0.01
498.9815 Ag 268.84
614.0775 Eg 640.85
683.8027 Ag 0.01
loop_
_raman_theoretical_spectrum.raman_shift
_raman_theoretical_spectrum.intensity
0.00 0.00
169.8132 0.00
169.8133 0.01
169.8134 0.00
226.3710 0.0
226.3711 456.33
226.3712 0.0
244.1538 0.0
244.1539 32.55
244.1540 0.0
288.4529 0.00
288.4530 1000.00
288.4531 0.00
302.0910 0.0
302.0911 449.58
302.0912 0.0
418.3298 0.0
418.3299 886.59
418.3300 0.0
440.9467 0.0
440.9468 0.01
440.9469 0.0
498.9814 0.0
498.9815 268.84
498.9816 0.0
614.0774 0.0
614.0775 640.85
614.0776 0.0
683.8026 0.0
683.8027 0.01
683.8028 0.0
888.94 0.0
