# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3931fb31-bba8-42da-847e-0e5e60d28473/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 Sm2Ta2Cl2O7 / C2/m (12) / materials id 554623](https://mdr.nims.go.jp/datasets/1de1c8a5-ab8f-4339-af1c-a7d94b9f7856)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Sm Ta Cl O   1.0    15.2389589399999998    0.0000000000000000   -0.0140113700000000     0.0000000000000000    3.8963474200000001    0.0000000000000000    -2.7749832900000002    0.0000000000000000    6.2535948299999999 Sm Ta Cl O   4   4   4  14Direct   0.6933288900000000  0.0000000000000000  0.6643609500000001   0.8066711100000000  0.5000000000000000  0.3356390500000000   0.1933288900000000  0.5000000000000000  0.6643609500000001   0.3066711100000000  0.0000000000000000  0.3356390500000000   0.5353598500000001  0.5000000000000000  0.3011993100000000   0.9646401500000000  0.0000000000000000  0.6988006900000000   0.0353598500000000  0.0000000000000000  0.3011993100000000   0.4646401500000000  0.5000000000000000  0.6988006900000000   0.8204974300000000  0.5000000000000000  0.9345298300000000   0.6795025699999999  0.0000000000000000  0.0654701700000000   0.3204974300000000  0.0000000000000000  0.9345298300000000   0.1795025700000000  0.5000000000000000  0.0654701700000000   0.5470828999999999  0.0000000000000000  0.3421967800000000   0.9529171000000000  0.5000000000000000  0.6578032200000000   0.5829607999999999  0.5000000000000000  0.6546388800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6774441000000000  0.5000000000000000  0.4345997400000000   0.9170392000000001  0.0000000000000000  0.3453611200000000   0.8225559000000000  0.0000000000000000  0.5654002600000000   0.0470829000000000  0.5000000000000000  0.3421967800000000   0.4529171000000000  0.0000000000000000  0.6578032200000000   0.0829608000000000  0.0000000000000000  0.6546388800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1774441000000000  0.0000000000000000  0.4345997400000000   0.4170392000000000  0.5000000000000000  0.3453611200000000   0.3225559000000000  0.5000000000000000  0.5654002600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3 0.000 0.000 0.000