# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20055d6c-d8fe-41af-86f2-c37ac7df0729/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 Na5SnP3 / P2_1/c (14) / materials id 18317](https://mdr.nims.go.jp/datasets/db5616ba-2d7e-4432-b642-445f1ae4b2c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</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>  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 Sn   1.0     8.2710936400000001    0.0000000000000000    0.0061883900000000     0.0000000000000000    7.3849507000000001    0.0000000000000000    -8.1771849700000008    0.0000000000000000   13.2301919399999992 Na P Sn  20  12   4Direct   0.4085688100000000  0.5038434500000000  0.7399933599999999   0.5914311900000000  0.0038434500000000  0.7600066400000001   0.5914311900000000  0.4961565500000000  0.2600066400000000   0.4085688100000000  0.9961565500000000  0.2399933600000000   0.0894685200000000  0.9621105700000000  0.9118321900000000   0.9105314799999999  0.4621105700000000  0.5881678100000001   0.9105314799999999  0.0378894300000000  0.0881678100000000   0.0894685200000000  0.5378894300000000  0.4118321900000000   0.2459751300000000  0.4795652900000000  0.9115637400000000   0.7540248700000001  0.9795652900000000  0.5884362599999999   0.7540248700000001  0.5204347100000000  0.0884362600000000   0.2459751300000000  0.0204347100000000  0.4115637400000000   0.5043532600000000  0.3387373100000000  0.5817216500000000   0.4956467400000000  0.8387373100000000  0.9182783500000000   0.4956467400000000  0.6612626900000000  0.4182783500000000   0.5043532600000000  0.1612626900000000  0.0817216500000000   0.1851115700000000  0.1444669600000000  0.7576097900000001   0.8148884300000000  0.6444669599999999  0.7423902099999999   0.8148884300000000  0.8555330400000000  0.2423902100000000   0.1851115700000000  0.3555330400000000  0.2576097900000000   0.1651920700000000  0.2963148900000000  0.0707073800000000   0.8348079300000000  0.7963148900000000  0.4292926200000000   0.8348079300000000  0.7036851100000000  0.9292926200000000   0.1651920700000000  0.2036851100000000  0.5707073800000000   0.5615475700000000  0.2330112300000000  0.9174158100000001   0.4384524300000000  0.7330112300000000  0.5825841899999999   0.4384524300000000  0.7669887700000000  0.0825841900000000   0.5615475700000000  0.2669887700000000  0.4174158100000000   0.8611146800000000  0.2555000700000000  0.7628718800000001   0.1388853200000000  0.7555000700000000  0.7371281199999999   0.1388853200000000  0.7444999299999999  0.2371281200000000   0.8611146800000000  0.2444999300000000  0.2628718800000000   0.8387265000000000  0.3532843500000000  0.9105300300000000   0.1612735000000000  0.8532843500000000  0.5894699700000000   0.1612735000000000  0.6467156500000000  0.0894699700000000   0.8387265000000000  0.1467156500000000  0.4105300300000000vasp-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     3     3     1 0.000 0.000 0.000