# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/700db6d6-8e67-4ec9-b115-7b316f4c1ac9/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 LaTmS3 / Pnma (62) / materials id 556841](https://mdr.nims.go.jp/datasets/d352c1ef-349b-4318-9bb6-49e3af7e65bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  72</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 = 336.295700     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 La Tm S   1.0    16.2402945099999982    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9486678500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.0994446599999996 La Tm S  12  12  36Direct   0.6934463799999999  0.7500000000000000  0.0789438800000000   0.3427537200000000  0.2500000000000000  0.2461025900000000   0.8427537200000000  0.2500000000000000  0.2538974100000000   0.3303537000000000  0.7500000000000000  0.5875444100000000   0.1572462800000000  0.7500000000000000  0.7461025900000000   0.8065536200000000  0.2500000000000000  0.5789438800000000   0.6572462800000001  0.7500000000000000  0.7538974100000000   0.3065536200000000  0.2500000000000000  0.9210561200000000   0.1696463000000000  0.2500000000000000  0.0875444100000000   0.1934463800000000  0.7500000000000000  0.4210561200000000   0.6696463000000000  0.2500000000000000  0.4124555900000000   0.8303537000000000  0.7500000000000000  0.9124555900000000   0.4037603600000000  0.2500000000000000  0.7498448900000000   0.9334147400000000  0.2500000000000000  0.0788923000000000   0.4434525700000000  0.7500000000000000  0.0686278200000000   0.9037603600000000  0.2500000000000000  0.7501551100000000   0.9434525700000000  0.7500000000000000  0.4313721800000000   0.5665852600000000  0.7500000000000000  0.5788923000000000   0.5962396400000001  0.7500000000000000  0.2501551100000000   0.0665852600000000  0.7500000000000000  0.9211077000000000   0.4334147400000000  0.2500000000000000  0.4211077000000000   0.5565474300000000  0.2500000000000000  0.9313721800000000   0.0565474300000000  0.2500000000000000  0.5686278200000000   0.0962396400000000  0.7500000000000000  0.2498448900000000   0.7318990700000000  0.7500000000000000  0.3215610800000000   0.9500917400000000  0.7500000000000000  0.3072087300000000   0.7091352100000000  0.7500000000000000  0.5159788100000000   0.0499082600000000  0.2500000000000000  0.6927912700000001   0.8227533600000000  0.7500000000000000  0.6845534000000000   0.3412550100000000  0.2500000000000000  0.0624609300000000   0.5425703700000000  0.7500000000000000  0.4473932000000000   0.8541460800000000  0.7500000000000000  0.1480620200000000   0.4574296300000000  0.2500000000000000  0.5526068000000000   0.5499082600000000  0.2500000000000000  0.8072087300000000   0.2908647900000000  0.2500000000000000  0.4840211900000000   0.6458539200000000  0.2500000000000000  0.6480620200000000   0.0593037400000000  0.2500000000000000  0.4412662700000000   0.5593037400000000  0.2500000000000000  0.0587337300000000   0.1587449900000000  0.7500000000000000  0.5624609300000001   0.4651591700000000  0.7500000000000000  0.6826790600000000   0.4406962600000000  0.7500000000000000  0.9412662700000000   0.9651591700000000  0.7500000000000000  0.8173209400000000   0.6587449900000000  0.7500000000000000  0.9375390700000000   0.5348408300000000  0.2500000000000000  0.3173209400000000   0.2318990700000000  0.7500000000000000  0.1784389200000000   0.4500917400000000  0.7500000000000000  0.1927912700000000   0.2681009300000000  0.2500000000000000  0.6784389200000001   0.0348408300000000  0.2500000000000000  0.1826790600000000   0.9574296300000000  0.2500000000000000  0.9473932000000000   0.1458539200000000  0.2500000000000000  0.8519379800000000   0.6772466400000000  0.2500000000000000  0.1845534000000000   0.1772466400000000  0.2500000000000000  0.3154466000000000   0.7908647900000000  0.2500000000000000  0.0159788100000000   0.3541460800000000  0.7500000000000000  0.3519379800000000   0.8412550100000000  0.2500000000000000  0.4375390700000000   0.7681009300000000  0.2500000000000000  0.8215610799999999   0.2091352100000000  0.7500000000000000  0.9840211900000000   0.9406962600000000  0.7500000000000000  0.5587337299999999   0.3227533600000000  0.7500000000000000  0.8154466000000000   0.0425703700000000  0.7500000000000000  0.0526068000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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