# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/042c7c5b-33af-4c1a-81a4-180386937bec/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 KSm2Sb3Se8 / Pnma (62) / materials id 567322](https://mdr.nims.go.jp/datasets/ba02b26b-d399-4703-9c3b-daeb0b044df2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 Sm Sb Se   1.0    16.8036867299999990    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0686515500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.8656040300000001 K Sm Sb Se   4   8  12  32Direct   0.3015334900000000  0.7500000000000000  0.2592115700000000   0.6984665100000000  0.2500000000000000  0.7407884300000001   0.8015334900000000  0.7500000000000000  0.2407884300000000   0.1984665100000000  0.2500000000000000  0.7592115699999999   0.9621438700000000  0.7500000000000000  0.4100518300000000   0.4621438700000000  0.7500000000000000  0.0899481700000000   0.2921976000000000  0.2500000000000000  0.9564547500000000   0.5378561300000000  0.2500000000000000  0.9100518300000000   0.7921975999999999  0.2500000000000000  0.5435452500000000   0.7078024000000001  0.7500000000000000  0.0435452500000000   0.2078024000000000  0.7500000000000000  0.4564547500000000   0.0378561300000000  0.2500000000000000  0.5899481700000000   0.4278400900000000  0.2500000000000000  0.4178577000000000   0.0388821000000000  0.2500000000000000  0.2569503900000000   0.3551483600000000  0.2500000000000000  0.6028477600000000   0.6448516399999999  0.7500000000000000  0.3971522400000000   0.8551483600000001  0.2500000000000000  0.8971522400000000   0.5388820999999999  0.2500000000000000  0.2430496100000000   0.4611179000000000  0.7500000000000000  0.7569503900000000   0.5721599100000000  0.7500000000000000  0.5821423000000000   0.1448516400000000  0.7500000000000000  0.1028477600000000   0.0721599100000000  0.7500000000000000  0.9178577000000000   0.9611179000000000  0.7500000000000000  0.7430496100000000   0.9278400900000000  0.2500000000000000  0.0821423000000000   0.8943706700000000  0.2500000000000000  0.6751652200000000   0.2098858800000000  0.2500000000000000  0.5544558200000000   0.6153001600000000  0.2500000000000000  0.4972473300000000   0.6836995100000001  0.2500000000000000  0.3199303500000000   0.1153001600000000  0.2500000000000000  0.0027526700000000   0.2901141200000000  0.7500000000000000  0.0544558200000000   0.5237210900000000  0.2500000000000000  0.6675102600000000   0.2189006800000000  0.7500000000000000  0.8769891900000000   0.8846998400000000  0.7500000000000000  0.9972473300000000   0.3163004900000000  0.7500000000000000  0.6800696500000001   0.6056293300000000  0.7500000000000000  0.1751652200000000   0.9256733699999999  0.7500000000000000  0.5434856200000000   0.4065705800000000  0.2500000000000000  0.1708002800000000   0.8163004899999999  0.7500000000000000  0.8199303500000000   0.0237210900000000  0.2500000000000000  0.8324897400000000   0.1056293300000000  0.7500000000000000  0.3248347800000000   0.9065705800000000  0.2500000000000000  0.3291997200000000   0.7810993200000000  0.2500000000000000  0.1230108100000000   0.9762789100000000  0.7500000000000000  0.1675102600000000   0.0743266300000000  0.2500000000000000  0.4565143800000000   0.5934294200000000  0.7500000000000000  0.8291997200000000   0.7098858800000001  0.2500000000000000  0.9455441800000000   0.1836995100000000  0.2500000000000000  0.1800696500000000   0.3943706700000000  0.2500000000000000  0.8248347800000000   0.7189006800000000  0.7500000000000000  0.6230108100000000   0.3846998400000000  0.7500000000000000  0.5027526700000000   0.0934294200000000  0.7500000000000000  0.6708002800000000   0.4762789100000000  0.7500000000000000  0.3324897400000000   0.2810993200000000  0.2500000000000000  0.3769891900000000   0.5743266300000001  0.2500000000000000  0.0434856200000000   0.4256733700000000  0.7500000000000000  0.9565143800000000   0.7901141200000000  0.7500000000000000  0.4455441800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     5     1 0.000 0.000 0.000