# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/441d1673-8449-4cc9-bcd8-64cdd0d91acf/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 Na3InS3 / C2/c (15) / materials id 29375](https://mdr.nims.go.jp/datasets/aec1caf2-0c76-49e7-b20b-7f913903a59c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_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 S In   1.0    15.8798585299999999    0.0000000000000000   -0.0213091600000000     0.0000000000000000   13.4610493000000009    0.0000000000000000    -3.3810932100000000    0.0000000000000000    6.4928043300000002 Na S In  24  24   8Direct   0.4076146400000000  0.5817262700000000  0.4534954400000000   0.5923853600000000  0.5817262700000000  0.0465045600000000   0.5923853600000000  0.4182737300000000  0.5465045600000000   0.4076146400000000  0.4182737300000000  0.9534954400000000   0.2040261300000000  0.5665478900000001  0.5899978200000000   0.7959738700000000  0.5665478900000001  0.9100021800000000   0.7959738700000000  0.4334521100000000  0.4100021800000000   0.2040261300000000  0.4334521100000000  0.0899978200000000   0.0000000000000000  0.2771520800000000  0.7500000000000000   0.0000000000000000  0.7228479200000000  0.2500000000000000   0.0000000000000000  0.5625845600000000  0.7500000000000000   0.0000000000000000  0.4374154400000000  0.2500000000000000   0.9076146400000000  0.0817262700000000  0.4534954400000000   0.0923853600000000  0.0817262700000000  0.0465045600000000   0.0923853600000000  0.9182737300000000  0.5465045600000000   0.9076146400000000  0.9182737300000000  0.9534954400000000   0.7040261300000000  0.0665478900000000  0.5899978200000000   0.2959738700000000  0.0665478900000000  0.9100021800000000   0.2959738700000000  0.9334521099999999  0.4100021800000000   0.7040261300000000  0.9334521099999999  0.0899978200000000   0.5000000000000000  0.7771520800000000  0.7500000000000000   0.5000000000000000  0.2228479200000000  0.2500000000000000   0.5000000000000000  0.0625845600000000  0.7500000000000000   0.5000000000000000  0.9374154400000000  0.2500000000000000   0.8508832900000000  0.2641121000000000  0.2660370300000000   0.8508832900000000  0.7358879000000000  0.7660370300000000   0.1491167100000000  0.2641121000000000  0.2339629700000000   0.1491167100000000  0.7358879000000000  0.7339629700000000   0.8945118400000001  0.1111380200000000  0.8180260200000000   0.1054881600000000  0.1111380200000000  0.6819739800000000   0.1054881600000000  0.8888619799999999  0.1819739800000000   0.8945118400000001  0.8888619799999999  0.3180260200000000   0.8840409700000000  0.4109551900000000  0.8282584700000000   0.1159590300000000  0.4109551900000000  0.6717415300000000   0.1159590300000000  0.5890448100000000  0.1717415300000000   0.8840409700000000  0.5890448100000000  0.3282584700000000   0.3508832900000000  0.7641121000000000  0.2660370300000000   0.3508832900000000  0.2358879000000000  0.7660370300000000   0.6491167099999999  0.7641121000000000  0.2339629700000000   0.6491167099999999  0.2358879000000000  0.7339629700000000   0.3945118400000000  0.6111380200000001  0.8180260200000000   0.6054881599999999  0.6111380200000001  0.6819739800000000   0.6054881599999999  0.3888619800000000  0.1819739800000000   0.3945118400000000  0.3888619800000000  0.3180260200000000   0.3840409700000000  0.9109551900000000  0.8282584700000000   0.6159590300000000  0.9109551900000000  0.6717415300000000   0.6159590300000000  0.0890448100000000  0.1717415300000000   0.3840409700000000  0.0890448100000000  0.3282584700000000   0.8275601400000000  0.7442022600000000  0.4034138500000000   0.1724398600000000  0.2557977400000000  0.5965861500000000   0.8275601400000000  0.2557977400000000  0.9034138500000000   0.1724398600000000  0.7442022600000000  0.0965861500000000   0.3275601400000000  0.2442022600000000  0.4034138500000000   0.6724398600000000  0.7557977400000000  0.5965861500000000   0.3275601400000000  0.7557977400000000  0.9034138500000000   0.6724398600000000  0.2442022600000000  0.0965861500000000vasp-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     1     3 0.000 0.000 0.000