# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ff1361e-8b0b-4238-b79a-6ec71c318e54/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 La2(SeO3)3 / Pnma (62) / materials id 4350](https://mdr.nims.go.jp/datasets/74912769-b4ef-4590-be24-e1f83bbbbe1d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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/POSCAR-unitcell O Se La   1.0     8.4303785999999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1768202500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0445979300000001 O Se La  36  12   8Direct   0.9434947600000000  0.8457830200000001  0.7405092900000000   0.5565052400000000  0.1542169800000000  0.2405092900000000   0.4434947600000000  0.6542169799999999  0.7594907100000000   0.0565052400000000  0.3457830200000000  0.2594907100000000   0.0565052400000000  0.1542169800000000  0.2594907100000000   0.4434947600000000  0.8457830200000001  0.7594907100000000   0.5565052400000000  0.3457830200000000  0.2405092900000000   0.9434947600000000  0.6542169799999999  0.7405092900000000   0.8418345500000000  0.2500000000000000  0.4367144900000000   0.6581654500000000  0.7500000000000000  0.9367144900000000   0.3418345500000000  0.2500000000000000  0.0632855100000000   0.1581654500000000  0.7500000000000000  0.5632855100000000   0.8830695700000000  0.9263430000000000  0.0858148800000000   0.6169304300000000  0.0736570000000000  0.5858148800000000   0.3830695700000000  0.5736570000000000  0.4141851200000000   0.1169304300000000  0.4263430000000000  0.9141851200000000   0.2040205300000000  0.5998980899999999  0.0332793600000000   0.2959794700000000  0.4001019100000000  0.5332793600000000   0.7040205300000000  0.9001019100000001  0.4667206400000000   0.7959794700000000  0.0998980900000000  0.9667206400000000   0.7959794700000000  0.4001019100000000  0.9667206400000000   0.7040205300000000  0.5998980899999999  0.4667206400000000   0.2959794700000000  0.0998980900000000  0.5332793600000000   0.2040205300000000  0.9001019100000001  0.0332793600000000   0.0745014500000000  0.5401951100000000  0.3535226900000000   0.4254985500000000  0.4598048900000000  0.8535226900000000   0.5745014500000001  0.9598048900000000  0.1464773100000000   0.9254985500000000  0.0401951100000000  0.6464773100000001   0.9254985500000000  0.4598048900000000  0.6464773100000001   0.5745014500000001  0.5401951100000000  0.1464773100000000   0.4254985500000000  0.0401951100000000  0.8535226900000000   0.0745014500000000  0.9598048900000000  0.3535226900000000   0.8830695700000000  0.5736570000000000  0.0858148800000000   0.6169304300000000  0.4263430000000000  0.5858148800000000   0.3830695700000000  0.9263430000000000  0.4141851200000000   0.1169304300000000  0.0736570000000000  0.9141851200000000   0.0470041900000000  0.8739358100000000  0.1800795000000000   0.4529958100000000  0.1260641900000000  0.6800794999999999   0.5470041900000000  0.6260641900000000  0.3199205000000000   0.9529958100000000  0.3739358100000000  0.8199205000000001   0.9560482600000000  0.7500000000000000  0.5901677900000000   0.5439517400000000  0.2500000000000000  0.0901677900000000   0.4560482600000000  0.7500000000000000  0.9098322100000000   0.0439517400000000  0.2500000000000000  0.4098322100000000   0.9529958100000000  0.1260641900000000  0.8199205000000001   0.5470041900000000  0.8739358100000000  0.3199205000000000   0.4529958100000000  0.3739358100000000  0.6800794999999999   0.0470041900000000  0.6260641900000000  0.1800795000000000   0.3016707100000000  0.0631807700000000  0.1819280200000000   0.1983292900000000  0.9368192300000000  0.6819280200000000   0.8016707100000000  0.4368192300000000  0.3180719800000000   0.6983292900000000  0.5631807700000000  0.8180719800000000   0.6983292900000000  0.9368192300000000  0.8180719800000000   0.8016707100000000  0.0631807700000000  0.3180719800000000   0.1983292900000000  0.5631807700000000  0.6819280200000000   0.3016707100000000  0.4368192300000000  0.1819280200000000vasp-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     2     1     3 0.000 0.000 0.000