# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d80e3406-e18a-477f-892c-140a5ca32912/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 KNb(PO4)2 / P2_1/c (14) / materials id 17377](https://mdr.nims.go.jp/datasets/ab796402-f685-4c0d-805a-b97bbea80f17)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 P K Nb   1.0     5.2058196700000003    0.0000000000000000   -0.0061666600000000     0.0000000000000000   11.9049964700000004    0.0000000000000000    -4.9639984799999999    0.0000000000000000   11.8616648799999993 O P K Nb  32   8   4   4Direct   0.3261979800000000  0.4840146200000000  0.3466138900000000   0.6738020200000000  0.9840146200000000  0.1533861100000000   0.6738020200000000  0.5159853800000000  0.6533861100000000   0.3261979800000000  0.0159853800000000  0.8466138900000000   0.5595534900000000  0.3270950300000000  0.2859489500000000   0.4404465100000000  0.8270950300000000  0.2140510500000000   0.4404465100000000  0.6729049700000000  0.7140510500000000   0.5595534900000000  0.1729049700000000  0.7859489500000000   0.4317289800000000  0.7196155200000001  0.3779823100000000   0.5682710200000001  0.2196155200000000  0.1220176900000000   0.5682710200000001  0.2803844800000000  0.6220176900000001   0.4317289800000000  0.7803844799999999  0.8779823100000000   0.6327253300000000  0.9165352200000000  0.4128193800000000   0.3672746700000000  0.4165352200000000  0.0871806200000000   0.3672746700000000  0.0834647800000000  0.5871806200000000   0.6327253300000000  0.5834647800000000  0.9128193800000000   0.7777982700000000  0.1064517000000000  0.9810723900000000   0.2222017300000000  0.6064517000000000  0.5189276100000000   0.2222017300000000  0.8935483000000000  0.0189276100000000   0.7777982700000000  0.3935483000000000  0.4810723900000000   0.7671867600000000  0.9781335200000000  0.8196918900000000   0.2328132400000000  0.4781335200000000  0.6803081100000000   0.2328132400000000  0.0218664800000000  0.1803081100000000   0.7671867600000000  0.5218664800000000  0.3196918900000000   0.0173700300000000  0.3573295300000000  0.8153218000000000   0.9826299700000000  0.8573295300000000  0.6846782000000000   0.9826299700000000  0.6426704700000000  0.1846782000000000   0.0173700300000000  0.1426704700000000  0.3153218000000000   0.8866106800000000  0.7425457600000001  0.8614901900000000   0.1133893200000000  0.2425457600000000  0.6385098100000000   0.1133893200000000  0.2574542400000000  0.1385098100000000   0.8866106800000000  0.7574542399999999  0.3614901900000000   0.6140744800000000  0.4367233700000000  0.3648641000000000   0.6140744800000000  0.0632766300000000  0.8648641000000000   0.3859255200000000  0.5632766300000001  0.6351359000000000   0.3859255200000000  0.9367233699999999  0.1351359000000000   0.6063776000000001  0.8102056399999999  0.3491561400000000   0.6063776000000001  0.6897943600000001  0.8491561400000001   0.3936224000000000  0.1897943600000000  0.6508438599999999   0.3936224000000000  0.3102056400000000  0.1508438600000000   0.3214234200000000  0.6349355200000000  0.0540400600000000   0.6785765800000000  0.3650644800000000  0.9459599400000001   0.3214234200000000  0.8650644800000000  0.5540400599999999   0.6785765800000000  0.1349355200000000  0.4459599400000000   0.0877074600000000  0.6224896700000000  0.3304086300000000   0.9122925400000000  0.1224896700000000  0.1695913700000000   0.9122925400000000  0.3775103300000000  0.6695913700000000   0.0877074600000000  0.8775103300000000  0.8304086300000000vasp-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     4     2     2 0.000 0.000 0.000