# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85600073-a2f4-4d19-96b3-1b0ec64ee352/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 Na2P2PdO7 / C2/c (15) / materials id 8989](https://mdr.nims.go.jp/datasets/6e1c3d5f-093b-4314-8ff3-102aea9cae0d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>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 O Na P Pd   1.0    14.6380131700000007    0.0000000000000000    0.1358139400000000     0.0000000000000000    5.9334574800000004    0.0000000000000000    -3.1880697599999999    0.0000000000000000    7.1658066099999997 O Na P Pd  28   8   8   4Direct   0.8944525000000000  0.2204553400000000  0.9869977800000000   0.6055475000000000  0.7204553400000000  0.5130022200000000   0.6055475000000000  0.2795446600000000  0.0130022200000000   0.8944525000000000  0.7795446600000000  0.4869977800000000   0.6120505600000000  0.3200288300000000  0.6904051800000000   0.8879494400000000  0.8200288300000000  0.8095948200000000   0.8879494400000000  0.1799711700000000  0.3095948200000000   0.6120505600000000  0.6799711700000000  0.1904051800000000   0.5000000000000000  0.0265615400000000  0.7500000000000000   0.5000000000000000  0.9734384600000000  0.2500000000000000   0.6883709499999999  0.0141950300000000  0.3927333700000000   0.8116290500000000  0.5141950300000000  0.1072666300000000   0.8116290500000000  0.4858049700000000  0.6072666300000000   0.6883709499999999  0.9858049700000000  0.8927333700000000   0.3944525000000000  0.7204553400000000  0.9869977800000000   0.1055475000000000  0.2204553400000000  0.5130022200000000   0.1055475000000000  0.7795446600000000  0.0130022200000000   0.3944525000000000  0.2795446600000000  0.4869977800000000   0.1120505600000000  0.8200288300000000  0.6904051800000000   0.3879494400000000  0.3200288300000000  0.8095948200000000   0.3879494400000000  0.6799711700000000  0.3095948200000000   0.1120505600000000  0.1799711700000000  0.1904051800000000   0.0000000000000000  0.5265615400000000  0.7500000000000000   0.0000000000000000  0.4734384600000000  0.2500000000000000   0.1883709500000000  0.5141950300000000  0.3927333700000000   0.3116290500000000  0.0141950300000000  0.1072666300000000   0.3116290500000000  0.9858049700000000  0.6072666300000000   0.1883709500000000  0.4858049700000000  0.8927333700000000   0.7748634100000000  0.1345684400000000  0.6976814099999999   0.7251365900000000  0.6345684400000000  0.8023185900000001   0.7251365900000000  0.3654315600000000  0.3023185900000000   0.7748634100000000  0.8654315600000000  0.1976814100000000   0.2748634100000000  0.6345684400000000  0.6976814099999999   0.2251365900000000  0.1345684400000000  0.8023185900000001   0.2251365900000000  0.8654315600000000  0.3023185900000000   0.2748634100000000  0.3654315600000000  0.1976814100000000   0.8943756200000000  0.6560189800000000  0.6600306600000000   0.6056243800000001  0.1560189800000000  0.8399693400000000   0.6056243800000001  0.8439810200000000  0.3399693400000000   0.8943756200000000  0.3439810200000000  0.1600306600000000   0.3943756200000000  0.1560189800000000  0.6600306600000000   0.1056243800000000  0.6560189800000000  0.8399693400000000   0.1056243800000000  0.3439810200000000  0.3399693400000000   0.3943756200000000  0.8439810200000000  0.1600306600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     1     3     3 0.000 0.000 0.000