# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2630ed6b-e3d6-4e59-afb1-d94e73c8ec15/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 K2P2O5F2 / C2/c (15) / materials id 558480](https://mdr.nims.go.jp/datasets/1f1be600-b343-4ff1-8007-14bbf452ac29)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 K P O F   1.0    12.8431818799999995    0.0000000000000000    0.0986996500000000     0.0000000000000000    7.6662275900000001    0.0000000000000000    -0.0334176000000000    0.0000000000000000    7.2843435599999999 K P O F   8   8  20   8Direct   0.6400275200000001  0.1393926500000000  0.8598022600000000   0.3599724800000000  0.8606073500000000  0.1401977400000000   0.6400275200000001  0.8606073500000000  0.3598022600000000   0.3599724800000000  0.1393926500000000  0.6401977400000001   0.1400275200000000  0.6393926500000000  0.8598022600000000   0.8599724800000000  0.3606073500000000  0.1401977400000000   0.1400275200000000  0.3606073500000000  0.3598022600000000   0.8599724800000000  0.6393926500000000  0.6401977400000001   0.5964129600000000  0.7038153200000000  0.8546392800000000   0.5964129600000000  0.2961846800000000  0.3546392800000000   0.4035870400000000  0.2961846800000000  0.1453607200000000   0.4035870400000000  0.7038153200000000  0.6453607200000000   0.0964129600000000  0.2038153200000000  0.8546392800000000   0.0964129600000000  0.7961846800000000  0.3546392800000000   0.9035870400000000  0.7961846800000000  0.1453607200000000   0.9035870400000000  0.2038153200000000  0.6453607200000000   0.5600240800000000  0.8045751700000000  0.0177686900000000   0.4399759200000000  0.1954248300000000  0.9822313100000000   0.5000000000000000  0.3874891300000000  0.2500000000000000   0.4399759200000000  0.8045751700000000  0.4822313100000000   0.5600240800000000  0.1954248300000000  0.5177686900000000   0.3306347000000000  0.7877294900000000  0.7788054000000000   0.6693652999999999  0.2122705100000000  0.2211946000000000   0.6693652999999999  0.7877294900000000  0.7211946000000000   0.3306347000000000  0.2122705100000000  0.2788054000000000   0.5000000000000000  0.6125108699999999  0.7500000000000000   0.0600240800000000  0.3045751700000000  0.0177686900000000   0.9399759200000000  0.6954248300000000  0.9822313100000000   0.0000000000000000  0.8874891300000000  0.2500000000000000   0.9399759200000000  0.3045751700000000  0.4822313100000000   0.0600240800000000  0.6954248300000000  0.5177686900000000   0.8306347000000001  0.2877294900000000  0.7788054000000000   0.1693653000000000  0.7122705100000000  0.2211946000000000   0.1693653000000000  0.2877294900000000  0.7211946000000000   0.8306347000000001  0.7122705100000000  0.2788054000000000   0.0000000000000000  0.1125108700000000  0.7500000000000000   0.1489376300000000  0.0278300600000000  0.9230911100000000   0.8510623700000000  0.9721699400000000  0.0769088900000000   0.1489376300000000  0.9721699400000000  0.4230911100000000   0.8510623700000000  0.0278300600000000  0.5769088900000000   0.6489376300000000  0.5278300600000000  0.9230911100000000   0.3510623700000000  0.4721699400000000  0.0769088900000000   0.6489376300000000  0.4721699400000000  0.4230911100000000   0.3510623700000000  0.5278300600000000  0.5769088900000000vasp-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     2     3     3 0.000 0.000 0.000