# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b717be8-1ae6-42f9-8cb8-b4303b844671/download)
## Creator
[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)
## Rights
Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)
## Other metadata
[Ab-initio phonon calculation for Hg2Te2O7 / Aea2 (41) / materials id 560456](https://mdr.nims.go.jp/datasets/589e08b9-c398-4e02-99e2-53c2b0c4b95f)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Hg 200.59000000 12.00000000 PAW_PBE Hg 06Sep2000 32Te 127.60000000 6.00000000 PAW_PBE Te 08Apr2002 112O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Hg Te O 1.0 7.4662607500000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.8373793599999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.6350849200000006 Hg Te O 32 32 112Direct 0.5214800500000000 0.7453511800000000 0.9808696700000000 0.9530237400000000 0.6294199300000001 0.1236944400000000 0.0469762600000000 0.3705800700000000 0.1236944400000000 0.4785199500000000 0.2546488200000000 0.9808696700000000 0.9512540100000000 0.3796315300000000 0.6315760900000000 0.0000000000000000 0.5000000000000000 0.7843924000000000 0.5000000000000000 0.5000000000000000 0.7911055700000000 0.0000000000000000 0.5000000000000000 0.2911055700000000 0.9785199500000000 0.2453511800000000 0.9808696700000000 0.4530237400000000 0.8705800700000000 0.1236944400000000 0.5469762600000000 0.1294199300000000 0.1236944400000000 0.0487459900000000 0.6203684700000001 0.6315760900000000 0.4512540100000000 0.6203684700000001 0.1315760900000000 0.5000000000000000 0.5000000000000000 0.2843924000000000 0.5487459900000000 0.3796315300000000 0.1315760900000000 0.0214800500000000 0.7546488200000000 0.9808696700000000 0.5214800500000000 0.2453511800000000 0.4808696700000000 0.9530237400000000 0.1294199300000000 0.6236944400000000 0.0469762600000000 0.8705800700000000 0.6236944400000000 0.4785199500000000 0.7546488200000000 0.4808696700000000 0.9512540100000000 0.8796315299999999 0.1315760900000000 0.0000000000000000 0.0000000000000000 0.2843924000000000 0.5000000000000000 0.0000000000000000 0.2911055700000000 0.0000000000000000 0.0000000000000000 0.7911055700000000 0.9785199500000000 0.7453511800000000 0.4808696700000000 0.4530237400000000 0.3705800700000000 0.6236944400000000 0.5469762600000000 0.6294199300000001 0.6236944400000000 0.0487459900000000 0.1203684700000000 0.1315760900000000 0.4512540100000000 0.1203684700000000 0.6315760900000000 0.5000000000000000 0.0000000000000000 0.7843924000000000 0.5487459900000000 0.8796315299999999 0.6315760900000000 0.0214800500000000 0.2546488200000000 0.4808696700000000 0.7394781699999999 0.7513083400000000 0.2158746300000000 0.2503153800000000 0.4994040000000000 0.5422498499999999 0.2605218300000000 0.2486916600000000 0.2158746300000000 0.7503153800000000 0.5005960000000000 0.0422498500000000 0.2499412500000000 0.1372643200000000 0.8905011600000000 0.7605218300000001 0.2513083400000000 0.2158746300000000 0.7567587700000000 0.6157563300000000 0.8672868200000000 0.7500587500000000 0.8627356800000000 0.8905011600000000 0.7432412300000000 0.6157563300000000 0.3672868200000000 0.2567587700000000 0.3842436700000000 0.3672868200000000 0.2500587500000000 0.6372643200000000 0.8905011600000000 0.2432412300000000 0.3842436700000000 0.8672868200000000 0.7499412500000000 0.3627356800000000 0.8905011600000000 0.2496846200000000 0.4994040000000000 0.0422498500000000 0.7496846200000000 0.5005960000000000 0.5422498499999999 0.2394781700000000 0.7486916600000000 0.2158746300000000 0.7394781699999999 0.2513083400000000 0.7158746300000001 0.2503153800000000 0.9994040000000000 0.0422498500000000 0.2605218300000000 0.7486916600000000 0.7158746300000001 0.7503153800000000 0.0005960000000000 0.5422498499999999 0.2499412500000000 0.6372643200000000 0.3905011600000000 0.7605218300000001 0.7513083400000000 0.7158746300000001 0.7567587700000000 0.1157563300000000 0.3672868200000000 0.7500587500000000 0.3627356800000000 0.3905011600000000 0.7432412300000000 0.1157563300000000 0.8672868200000000 0.2567587700000000 0.8842436700000000 0.8672868200000000 0.2500587500000000 0.1372643200000000 0.3905011600000000 0.2432412300000000 0.8842436700000000 0.3672868200000000 0.7499412500000000 0.8627356800000000 0.3905011600000000 0.2496846200000000 0.9994040000000000 0.5422498499999999 0.7496846200000000 0.0005960000000000 0.0422498500000000 0.2394781700000000 0.2486916600000000 0.7158746300000001 0.7069668200000000 0.9260751600000000 0.9919071200000000 0.7930331800000000 0.4260751600000000 0.9919071200000000 0.6941012100000000 0.4674371000000000 0.1659515300000000 0.1856976300000000 0.3198257600000000 0.2714288000000000 0.4419104700000000 0.4161461400000000 0.7932583900000000 0.8058987900000000 0.4674371000000000 0.6659515300000001 0.2741824600000000 0.4219156000000000 0.0844917000000000 0.6856976299999999 0.6801742399999999 0.7714288000000000 0.7317025100000000 0.2214189600000000 0.0866748200000000 0.9470106900000000 0.8426908800000000 0.9780711500000000 0.5580895299999999 0.5838538600000001 0.7932583900000000 0.0580895300000000 0.4161461400000000 0.2932583900000000 0.7832119300000000 0.7777009500000001 0.8517693900000000 0.0420147200000000 0.4022589400000000 0.7868555400000000 0.7258175400000000 0.5780844000000001 0.0844917000000000 0.0000000000000000 0.5000000000000000 0.0897689200000000 0.1930098700000000 0.4694003500000000 0.9114892900000000 0.9419104700000001 0.5838538600000001 0.2932583900000000 0.9922741899999999 0.7775017500000000 0.2169342200000000 0.1929386800000000 0.6725512800000000 0.1728891300000000 0.8143023700000001 0.6801742399999999 0.2714288000000000 0.4470106900000000 0.6573091200000001 0.9780711500000000 0.7167880700000000 0.2777009500000000 0.8517693900000000 0.5000000000000000 0.5000000000000000 0.9940784800000000 0.5420147199999998 0.5977410599999999 0.2868555400000000 0.3069901300000000 0.4694003500000000 0.4114892900000000 0.8070613200000000 0.3274487200000000 0.1728891300000000 0.4569923200000000 0.1658171100000000 0.9581235800000000 0.6929386799999999 0.3274487200000000 0.6728891299999999 0.4922741900000000 0.7224982500000000 0.2169342200000000 0.0077258100000000 0.2224982500000000 0.2169342200000000 0.0529893100000000 0.1573091200000000 0.9780711500000000 0.5430076800000000 0.8341828900000000 0.9581235800000000 0.3058987900000000 0.5325629000000001 0.1659515300000000 0.0430076800000000 0.6658171100000000 0.9581235800000000 0.2930331800000000 0.0739248400000000 0.9919071200000000 0.5000000000000000 0.5000000000000000 0.5897689200000000 0.3143023700000000 0.3198257600000000 0.7714288000000000 0.6930098700000000 0.5305996500000000 0.4114892900000000 0.5077258100000002 0.2775017500000000 0.2169342200000000 0.3070613200000000 0.6725512800000000 0.6728891299999999 0.2167880700000000 0.2222990500000000 0.8517693900000000 0.4579852800000000 0.4022589400000000 0.2868555400000000 0.7741824600000000 0.5780844000000001 0.5844917000000001 0.2258175400000000 0.4219156000000000 0.5844917000000001 0.9569923200000000 0.3341828900000000 0.9581235800000000 0.2682974900000000 0.7785810399999999 0.0866748200000000 0.2317025100000000 0.2785810400000000 0.0866748200000000 0.2832119300000000 0.7222990499999999 0.8517693900000000 0.7682974900000000 0.7214189600000001 0.0866748200000000 0.5529893100000001 0.3426908800000000 0.9780711500000000 0.8069901300000000 0.5305996500000000 0.9114892900000000 0.0000000000000000 0.5000000000000000 0.4940784800000000 0.1941012100000000 0.5325629000000001 0.6659515300000001 0.9579852800000001 0.5977410599999999 0.7868555400000000 0.2069668200000000 0.5739248400000000 0.9919071200000000 0.7069668200000000 0.4260751600000000 0.4919071200000000 0.7930331800000000 0.9260751600000000 0.4919071200000000 0.6941012100000000 0.9674371000000000 0.6659515300000001 0.1856976300000000 0.8198257600000000 0.7714288000000000 0.4419104700000000 0.9161461399999999 0.2932583900000000 0.8058987900000000 0.9674371000000000 0.1659515300000000 0.2741824600000000 0.9219155999999999 0.5844917000000001 0.6856976299999999 0.1801742400000000 0.2714288000000000 0.7317025100000000 0.7214189600000001 0.5866748200000000 0.9470106900000000 0.3426908800000000 0.4780711500000000 0.5580895299999999 0.0838538600000000 0.2932583900000000 0.0580895300000000 0.9161461399999999 0.7932583900000000 0.7832119300000000 0.2777009500000000 0.3517693900000000 0.0420147200000000 0.9022589400000000 0.2868555400000000 0.7258175400000000 0.0780844000000000 0.5844917000000001 0.0000000000000000 0.0000000000000000 0.5897689200000000 0.1930098700000000 0.9694003500000000 0.4114892900000000 0.9419104700000001 0.0838538600000000 0.7932583900000000 0.9922741899999999 0.2775017500000000 0.7169342200000000 0.1929386800000000 0.1725512800000000 0.6728891299999999 0.8143023700000001 0.1801742400000000 0.7714288000000000 0.4470106900000000 0.1573091200000000 0.4780711500000000 0.7167880700000000 0.7777009500000001 0.3517693900000000 0.5000000000000000 0.0000000000000000 0.4940784800000000 0.5420147199999998 0.0977410600000000 0.7868555400000000 0.3069901300000000 0.9694003500000000 0.9114892900000000 0.8070613200000000 0.8274487200000000 0.6728891299999999 0.4569923200000000 0.6658171100000000 0.4581235800000000 0.6929386799999999 0.8274487200000000 0.1728891300000000 0.4922741900000000 0.2224982500000000 0.7169342200000000 0.0077258100000000 0.7224982500000000 0.7169342200000000 0.0529893100000000 0.6573091200000001 0.4780711500000000 0.5430076800000000 0.3341828900000000 0.4581235800000000 0.3058987900000000 0.0325629000000000 0.6659515300000001 0.0430076800000000 0.1658171100000000 0.4581235800000000 0.2930331800000000 0.5739248400000000 0.4919071200000000 0.5000000000000000 0.0000000000000000 0.0897689200000000 0.3143023700000000 0.8198257600000000 0.2714288000000000 0.6930098700000000 0.0305996500000000 0.9114892900000000 0.5077258100000002 0.7775017500000000 0.7169342200000000 0.3070613200000000 0.1725512800000000 0.1728891300000000 0.2167880700000000 0.7222990499999999 0.3517693900000000 0.4579852800000000 0.9022589400000000 0.7868555400000000 0.7741824600000000 0.0780844000000000 0.0844917000000000 0.2258175400000000 0.9219155999999999 0.0844917000000000 0.9569923200000000 0.8341828900000000 0.4581235800000000 0.2682974900000000 0.2785810400000000 0.5866748200000000 0.2317025100000000 0.7785810399999999 0.5866748200000000 0.2832119300000000 0.2222990500000000 0.3517693900000000 0.7682974900000000 0.2214189600000000 0.5866748200000000 0.5529893100000001 0.8426908800000000 0.4780711500000000 0.8069901300000000 0.0305996500000000 0.4114892900000000 0.0000000000000000 0.0000000000000000 0.9940784800000000 0.1941012100000000 0.0325629000000000 0.1659515300000000 0.9579852800000001 0.0977410600000000 0.2868555400000000 0.2069668200000000 0.0739248400000000 0.4919071200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 3 1 1 0.000 0.000 0.000