# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c51c83a3-c05b-41dd-a169-6e05290627ac/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 K5SnAs3 / P2_1/c (14) / materials id 16989](https://mdr.nims.go.jp/datasets/e931fb8b-196a-42ff-bd07-079ab770537b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 = 375.246300     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 As Sn   1.0     9.2304768799999994    0.0000000000000000   -0.0246389600000000     0.0000000000000000    8.2973218000000006    0.0000000000000000    -9.1713667099999991    0.0000000000000000   15.1598928700000002 K As Sn  20  12   4Direct   0.1632240200000000  0.8364457500000000  0.7406868200000001   0.8367759800000000  0.3364457500000000  0.7593131800000000   0.8367759800000000  0.1635542500000000  0.2593131800000000   0.1632240200000000  0.6635542500000000  0.2406868200000000   0.8413398400000001  0.8292071400000001  0.4207727300000000   0.1586601600000000  0.3292071400000000  0.0792272700000000   0.1586601600000000  0.1707928600000000  0.5792272700000001   0.8413398400000001  0.6707928599999999  0.9207727300000000   0.8966028100000000  0.9953860400000000  0.0885280700000000   0.1033971900000000  0.4953860400000000  0.4114719300000000   0.1033971900000000  0.0046139600000000  0.9114719300000000   0.8966028100000000  0.5046139599999999  0.5885280700000000   0.7359535900000000  0.4813934300000000  0.0771399000000000   0.2640464100000000  0.9813934300000000  0.4228601000000000   0.2640464100000000  0.5186065700000000  0.9228601000000000   0.7359535900000000  0.0186065700000000  0.5771398999999999   0.4479464900000000  0.0136577100000000  0.2558849300000000   0.5520535100000000  0.5136577099999999  0.2441150700000000   0.5520535100000000  0.9863422900000000  0.7441150700000000   0.4479464900000000  0.4863422900000000  0.7558849300000000   0.5161248500000000  0.6853017100000001  0.4352603800000000   0.4838751500000000  0.1853017100000000  0.0647396200000000   0.4838751500000000  0.3146982900000000  0.5647396200000000   0.5161248500000000  0.8146982899999999  0.9352603800000000   0.8032740000000000  0.7728699600000000  0.2254895300000000   0.1967260000000000  0.2728699600000000  0.2745104700000000   0.1967260000000000  0.2271300400000000  0.7745104700000001   0.8032740000000000  0.7271300400000000  0.7254895299999999   0.2405160900000000  0.7407078000000000  0.0797588700000000   0.7594839100000000  0.2407078000000000  0.4202411300000000   0.7594839100000000  0.2592922000000000  0.9202411300000000   0.2405160900000000  0.7592922000000000  0.5797588700000000   0.5124195100000000  0.6403883900000000  0.5859667100000000   0.4875804900000000  0.1403883900000000  0.9140332900000000   0.4875804900000000  0.3596116100000000  0.4140332900000000   0.5124195100000000  0.8596116100000000  0.0859667100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     1 0.000 0.000 0.000