# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d9fa68f-bb3c-4a05-8a22-4ea398088ae5/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 K3Na2SnP3 / Cmce (64) / materials id 16847](https://mdr.nims.go.jp/datasets/fb0c0fd2-17cc-4f72-aaa3-34b80f1e9166)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na P K Sn   1.0    19.8400797699999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6231635100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9707527599999999 Na P K Sn  16  24  24   8Direct   0.5807999500000001  0.0000000000000000  0.0000000000000000   0.9192000500000000  0.0000000000000000  0.5000000000000000   0.9192000500000000  0.5000000000000000  0.0000000000000000   0.5807999500000001  0.5000000000000000  0.5000000000000000   0.7445031500000000  0.0000000000000000  0.0000000000000000   0.7554968500000000  0.0000000000000000  0.5000000000000000   0.7554968500000000  0.5000000000000000  0.0000000000000000   0.7445031500000000  0.5000000000000000  0.5000000000000000   0.0807999500000000  0.5000000000000000  0.0000000000000000   0.4192000500000000  0.5000000000000000  0.5000000000000000   0.4192000500000000  0.0000000000000000  0.0000000000000000   0.0807999500000000  0.0000000000000000  0.5000000000000000   0.2445031500000000  0.5000000000000000  0.0000000000000000   0.2554968500000000  0.5000000000000000  0.5000000000000000   0.2554968500000000  0.0000000000000000  0.0000000000000000   0.2445031500000000  0.0000000000000000  0.5000000000000000   0.8420089900000001  0.2195596100000000  0.1040841500000000   0.8420089900000001  0.7804403900000000  0.8959158500000000   0.6579910099999999  0.7804403900000000  0.6040841500000000   0.8420089900000001  0.2804403900000000  0.6040841500000000   0.6579910099999999  0.2804403900000000  0.8959158500000000   0.6579910099999999  0.7195596100000000  0.1040841500000000   0.8420089900000001  0.7195596100000000  0.3959158500000000   0.5000000000000000  0.2031901000000000  0.5929934400000000   0.5000000000000000  0.7031901000000000  0.9070065600000000   0.5000000000000000  0.2968099000000000  0.0929934400000000   0.6579910099999999  0.2195596100000000  0.3959158500000000   0.5000000000000000  0.7968099000000000  0.4070065600000000   0.3420089900000000  0.7195596100000000  0.1040841500000000   0.3420089900000000  0.2804403900000000  0.8959158500000000   0.1579910100000000  0.2804403900000000  0.6040841500000000   0.3420089900000000  0.7804403900000000  0.6040841500000000   0.1579910100000000  0.7804403900000000  0.8959158500000000   0.1579910100000000  0.2195596100000000  0.1040841500000000   0.3420089900000000  0.2195596100000000  0.3959158500000000   0.0000000000000000  0.7031901000000000  0.5929934400000000   0.0000000000000000  0.2031901000000000  0.9070065600000000   0.0000000000000000  0.7968099000000000  0.0929934400000000   0.1579910100000000  0.7195596100000000  0.3959158500000000   0.0000000000000000  0.2968099000000000  0.4070065600000000   0.6670679700000000  0.2699699600000000  0.6767185300000000   0.5000000000000000  0.7383986000000000  0.6802755600000000   0.5000000000000000  0.2383986000000000  0.8197244400000000   0.5000000000000000  0.7616014000000000  0.1802755600000000   0.8329320300000000  0.2699699600000000  0.8232814700000000   0.6670679700000000  0.7300300399999999  0.3232814700000000   0.8329320300000000  0.7300300399999999  0.1767185300000000   0.6670679700000000  0.2300300400000000  0.1767185300000000   0.8329320300000000  0.2300300400000000  0.3232814700000000   0.8329320300000000  0.7699699600000001  0.6767185300000000   0.6670679700000000  0.7699699600000001  0.8232814700000000   0.5000000000000000  0.2616014000000000  0.3197244400000000   0.1670679700000000  0.7699699600000001  0.6767185300000000   0.0000000000000000  0.2383986000000000  0.6802755600000000   0.0000000000000000  0.7383986000000000  0.8197244400000000   0.0000000000000000  0.2616014000000000  0.1802755600000000   0.3329320300000000  0.7699699600000001  0.8232814700000000   0.1670679700000000  0.2300300400000000  0.3232814700000000   0.3329320300000000  0.2300300400000000  0.1767185300000000   0.1670679700000000  0.7300300399999999  0.1767185300000000   0.3329320300000000  0.7300300399999999  0.3232814700000000   0.3329320300000000  0.2699699600000000  0.6767185300000000   0.1670679700000000  0.2699699600000000  0.8232814700000000   0.0000000000000000  0.7616014000000000  0.3197244400000000   0.9116644899999999  0.5000000000000000  0.5000000000000000   0.5883355100000001  0.5000000000000000  0.0000000000000000   0.5883355100000001  0.0000000000000000  0.5000000000000000   0.9116644899999999  0.0000000000000000  0.0000000000000000   0.4116644900000000  0.0000000000000000  0.5000000000000000   0.0883355100000000  0.0000000000000000  0.0000000000000000   0.0883355100000000  0.5000000000000000  0.5000000000000000   0.4116644900000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1 0.000 0.000 0.000