# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a73e8385-cbd7-41f9-99ad-f4e99caf152c/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 Na3AlS3 / P2_1/c (14) / materials id 560538](https://mdr.nims.go.jp/datasets/277ab46a-f84e-443d-b2dd-08bf07615a7e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Al S   1.0    13.5767989999999994    0.0000000000000000   -0.0595579000000000     0.0000000000000000   12.0132888999999992    0.0000000000000000    -1.1878723899999999    0.0000000000000000    7.5058493999999998 Na Al S  24   8  24Direct   0.8049832200000000  0.0143918400000000  0.9166681600000000   0.0135445900000000  0.2469982100000000  0.9990602400000000   0.7593308900000000  0.1954139000000000  0.4574188300000000   0.5254161500000001  0.2638174400000000  0.0821079900000000   0.3673043600000000  0.0877727600000000  0.8890111700000000   0.4745838500000000  0.7638174400000000  0.4178920100000000   0.2436967800000000  0.1710755400000000  0.4940694300000000   0.4745838500000000  0.7361825600000000  0.9178920100000000   0.0135445900000000  0.2530017900000000  0.4990602400000000   0.6326956400000000  0.5877727600000000  0.6109888299999999   0.9864554100000000  0.7469982100000000  0.5009397600000001   0.9864554100000000  0.7530017900000000  0.0009397600000000   0.5254161500000001  0.2361825600000000  0.5821079900000000   0.2406691100000000  0.8045861000000000  0.5425811699999998   0.1950167800000000  0.9856081600000000  0.0833318400000000   0.3673043600000000  0.4122272400000000  0.3890111700000000   0.7563032199999999  0.6710755400000000  0.0059305700000000   0.6326956400000000  0.9122272400000000  0.1109888300000000   0.2406691100000000  0.6954138999999999  0.0425811700000000   0.7563032199999999  0.8289244600000000  0.5059305700000001   0.1950167800000000  0.5143918400000000  0.5833318400000000   0.7593308900000000  0.3045861000000000  0.9574188300000001   0.8049832200000000  0.4856081600000000  0.4166681600000000   0.2436967800000000  0.3289244600000000  0.9940694300000000   0.0736375700000000  0.9940690400000000  0.6747340300000000   0.5649306599999999  0.9782384700000000  0.6810926500000001   0.4350693400000000  0.4782384700000000  0.8189073500000000   0.5649306599999999  0.5217615300000000  0.1810926500000000   0.9263624300000000  0.4940690400000000  0.8252659700000000   0.0736375700000000  0.5059309599999999  0.1747340300000000   0.4350693400000000  0.0217615300000000  0.3189073500000000   0.9263624300000000  0.0059309600000000  0.3252659700000000   0.8512279000000000  0.6428706600000000  0.6928755799999999   0.1225863800000000  0.8333149700000000  0.8026628000000000   0.3884542400000000  0.6097821700000000  0.6171749700000000   0.8512279000000000  0.8571293400000000  0.1928755800000000   0.0974910700000000  0.9935990300000000  0.3811411400000000   0.1487721000000000  0.3571293400000000  0.3071244200000000   0.3696110300000000  0.1852804300000000  0.2367858100000000   0.3884542400000000  0.8902178300000000  0.1171749700000000   0.6303889700000000  0.6852804299999999  0.2632141900000000   0.9025089300000000  0.4935990300000000  0.1188588600000000   0.8774136200000000  0.3333149700000000  0.6973372000000000   0.1487721000000000  0.1428706600000000  0.8071244200000001   0.6303889700000000  0.8147195700000001  0.7632141900000000   0.3949492000000000  0.9665341600000000  0.5881543499999999   0.6115457600000000  0.3902178300000000  0.3828250300000000   0.0974910700000000  0.5064009700000001  0.8811411400000000   0.3696110300000000  0.3147195700000000  0.7367858100000000   0.6115457600000000  0.1097821700000000  0.8828250300000000   0.6050508000000000  0.0334658400000000  0.4118456500000000   0.9025089300000000  0.0064009700000000  0.6188588600000000   0.8774136200000000  0.1666850300000000  0.1973372000000000   0.6050508000000000  0.4665341600000000  0.9118456500000000   0.1225863800000000  0.6666850300000000  0.3026628000000000   0.3949492000000000  0.5334658400000001  0.0881543500000000vasp-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     2     3 0.000 0.000 0.000