# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/201864aa-d72e-47d9-9c4b-471dc234f74e/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 K3SnSe3 / P2_1/c (14) / materials id 541875](https://mdr.nims.go.jp/datasets/b3f07fe3-78f0-431c-b591-5ba82f810ba1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sn Se K   1.0     9.0517774299999996    0.0000000000000000    0.0131432400000000     0.0000000000000000   12.7918487499999998    0.0000000000000000    -3.8587135699999999    0.0000000000000000    8.0357238599999992 Sn Se K   4  12  12Direct   0.6588468700000000  0.0083468000000000  0.6299185700000001   0.3411531300000000  0.5083468000000000  0.8700814299999999   0.3411531300000000  0.9916532000000000  0.3700814300000000   0.6588468700000000  0.4916532000000000  0.1299185700000000   0.7587986200000000  0.1924172200000000  0.6222692500000000   0.2412013800000000  0.6924172200000001  0.8777307500000000   0.2412013800000000  0.8075827799999999  0.3777307500000000   0.7587986200000000  0.3075827800000000  0.1222692500000000   0.6482247500000000  0.9718323100000000  0.9041494200000000   0.3517752500000000  0.4718323100000000  0.5958505800000000   0.3517752500000000  0.0281676900000000  0.0958505800000000   0.6482247500000000  0.5281676900000001  0.4041494200000000   0.8294717600000000  0.8700797800000000  0.5729389800000000   0.1705282400000000  0.3700797800000000  0.9270610200000000   0.1705282400000000  0.1299202200000000  0.4270610200000000   0.8294717600000000  0.6299202200000000  0.0729389800000000   0.7763409900000000  0.0674033100000000  0.2906591400000000   0.2236590100000000  0.5674033100000000  0.2093408600000000   0.2236590100000000  0.9325966900000000  0.7093408600000000   0.7763409900000000  0.4325966900000000  0.7906591400000000   0.0036943800000000  0.1633692200000000  0.0131866100000000   0.9963056200000000  0.6633692200000000  0.4868133900000000   0.9963056200000000  0.8366307800000000  0.9868133900000000   0.0036943800000000  0.3366307800000000  0.5131866100000000   0.4448536200000000  0.2145236400000000  0.8053614200000000   0.5551463800000001  0.7145236400000000  0.6946385800000000   0.5551463800000001  0.7854763600000000  0.1946385800000000   0.4448536200000000  0.2854763600000000  0.3053614200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     2 0.000 0.000 0.000