# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f0d7a7e-cc98-4bd6-a4ff-53e568d7b419/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 LaSc3(BO3)4 / R32 (155) / materials id 10348](https://mdr.nims.go.jp/datasets/b409f30f-1d41-41ed-b6a1-aa762f6707e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>   6</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 B O Sc La   1.0     9.8319951600000000    0.0000000000000000    0.0000000000000000    -4.9159975800000000    8.5147575799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9198765900000003 B O Sc La  12  36   9   3Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7829999800000000  0.1163333200000000  0.6666666700000000   0.3333333300000000  0.2170000200000000  0.6666666700000000   0.2170000200000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.4496666500000000  0.4496666500000000  0.0000000000000000   0.0000000000000000  0.5503333500000001  0.0000000000000000   0.8836666800000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.1163333200000000  0.7829999800000000  0.3333333300000000   0.6666666700000000  0.8836666800000000  0.3333333300000000   0.5503333500000001  0.0000000000000000  0.0000000000000000   0.5258278400000000  0.1924945100000000  0.3333333300000000   0.0762853900000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.0762853900000000  0.6666666700000000   0.9237146100000000  0.2570479400000000  0.6666666700000000   0.2123213500000000  0.1914467400000000  0.3182898500000000   0.8085532600000001  0.0208746100000000  0.3182898500000000   0.9791253900000000  0.7876786500000000  0.3182898500000000   0.0208746100000000  0.8085532600000001  0.6817101500000000   0.1914467400000000  0.2123213500000000  0.6817101500000000   0.7876786500000000  0.9791253900000000  0.6817101500000000   0.8075054900000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.8075054900000000  0.6666666700000000   0.1924945100000000  0.5258278400000000  0.6666666700000000   0.7429520600000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.4096187200000000  0.0000000000000000   0.5903812800000000  0.5903812800000000  0.0000000000000000   0.8789880100000000  0.5247800700000000  0.6516231800000001   0.4752199300000000  0.3542079400000000  0.6516231800000001   0.6457920600000000  0.1210119900000000  0.6516231800000001   0.6875412700000000  0.1418866000000000  0.0150434800000000   0.8581134000000000  0.5456546799999999  0.0150434800000000   0.4543453200000000  0.3124587300000000  0.0150434800000000   0.4741721600000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.1408388300000000  0.0000000000000000   0.8591611700000000  0.8591611700000000  0.0000000000000000   0.4096187200000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.7429520600000000  0.3333333300000000   0.2570479400000000  0.9237146100000000  0.3333333300000000   0.5456546799999999  0.8581134000000000  0.9849565200000000   0.1418866000000000  0.6875412700000000  0.9849565200000000   0.3124587300000000  0.4543453200000000  0.9849565200000000   0.3542079400000000  0.4752199300000000  0.3483768200000000   0.5247800700000000  0.8789880100000000  0.3483768200000000   0.1210119900000000  0.6457920600000000  0.3483768200000000   0.1408388300000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.4741721600000000  0.3333333300000000   0.5486014600000000  0.5486014600000000  0.5000000000000000   0.0000000000000000  0.4513985400000000  0.5000000000000000   0.4513985400000000  0.0000000000000000  0.5000000000000000   0.2152681300000000  0.8819347900000000  0.8333333300000000   0.6666666700000000  0.7847318700000000  0.8333333300000000   0.1180652100000000  0.3333333300000000  0.8333333300000000   0.8819347900000000  0.2152681300000000  0.1666666700000000   0.3333333300000000  0.1180652100000000  0.1666666700000000   0.7847318700000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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     2     2 0.000 0.000 0.000