# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6a72f0d-d05b-4691-97fc-f5968ca40a74/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 LiScAs2O7 / C2 (5) / materials id 552663](https://mdr.nims.go.jp/datasets/6a184e55-6418-45d6-884a-9b1d84ae91ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 = 648.744200     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 = 648.744200     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 As Li Sc O   1.0     6.7491310999999996    0.0000000000000000   -0.0063362300000000     0.0000000000000000    8.5523454300000008    0.0000000000000000    -1.1653004300000001    0.0000000000000000    4.7161880299999996 As Li Sc O   4   2   2  14Direct   0.2190539500000000  0.0372804900000000  0.4081548300000000   0.7809460500000001  0.0372804900000000  0.5918451700000000   0.7190539499999999  0.5372804900000000  0.4081548300000000   0.2809460500000000  0.5372804900000000  0.5918451700000000   0.5000000000000000  0.2502156700000000  0.0000000000000000   0.0000000000000000  0.7502156700000000  0.0000000000000000   0.5000000000000000  0.8700061700000000  0.0000000000000000   0.0000000000000000  0.3700061700000000  0.0000000000000000   0.3922776600000000  0.0553455200000000  0.7196043700000000   0.6798685200000000  0.7101586100000000  0.2478039800000000   0.5000000000000000  0.4659934400000000  0.5000000000000000   0.7526745200000000  0.8919268000000000  0.8129174100000001   0.2473254800000000  0.8919268000000000  0.1870825900000000   0.6077223400000000  0.0553455200000000  0.2803956300000000   0.3201314800000000  0.7101586100000000  0.7521960200000000   0.8922776600000000  0.5553455199999999  0.7196043700000000   0.1798685200000000  0.2101586100000000  0.2478039800000000   0.0000000000000000  0.9659934400000000  0.5000000000000000   0.2526745200000000  0.3919268000000000  0.8129174100000001   0.7473254800000000  0.3919268000000000  0.1870825900000000   0.1077223400000000  0.5553455199999999  0.2803956300000000   0.8201314800000000  0.2101586100000000  0.7521960200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     2     4 0.000 0.000 0.000