# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff833392-6754-4ba5-a1ad-faa223bf012c/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 La3Zn3Ge2SbO14 / C2 (5) / materials id 672262](https://mdr.nims.go.jp/datasets/848dff6a-ec06-457e-94c6-acc1fb67a62d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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/POSCAR-unitcell La Zn Ge Sb O   1.0    14.3656775900000007    0.0000000000000000    0.0140098800000000     0.0000000000000000    8.2938733399999993    0.0000000000000000    -0.0051456900000000    0.0000000000000000    5.2323481500000000 La Zn Ge Sb O   6   6   4   2  28Direct   0.7112620300000000  0.7052836600000000  0.5000063000000000   0.2887379700000000  0.7052836600000000  0.4999937000000000   0.0000000000000000  0.5714608100000000  0.5000000000000000   0.2112620300000000  0.2052836600000000  0.5000063000000000   0.7887379700000000  0.2052836600000000  0.4999937000000000   0.5000000000000000  0.0714608100000000  0.5000000000000000   0.8819240699999999  0.8758777900000000  0.0000356000000000   0.1180759300000000  0.8758777900000000  0.9999644000000000   0.0000000000000000  0.2301714800000000  0.0000000000000000   0.3819240700000000  0.3758777900000000  0.0000356000000000   0.6180759300000001  0.3758777900000000  0.9999644000000000   0.5000000000000000  0.7301714800000000  0.0000000000000000   0.1666741600000000  0.4939930600000000  0.9501722200000000   0.8333258400000000  0.4939930600000000  0.0498277800000000   0.6666741600000000  0.9939930600000000  0.9501722200000000   0.3333258400000000  0.9939930600000000  0.0498277800000000   0.0000000000000000  0.9940071400000000  0.5000000000000000   0.5000000000000000  0.4940071400000000  0.5000000000000000   0.0749602600000000  0.3892311400000000  0.7974575000000000   0.9283325600000000  0.1479505100000000  0.7201950400000000   0.1666554100000000  0.4940004100000000  0.2854128600000000   0.1601554700000000  0.6839378000000000  0.7974290200000000   0.8333445900000001  0.4940004100000000  0.7145871400000000   0.0411014700000000  0.8095202300000000  0.2797246100000000   0.9250397400000000  0.3892311400000000  0.2025425000000000   0.6128018500000000  0.5245423000000000  0.7202263099999999   0.7350851300000000  0.4087933800000000  0.2025185300000000   0.2649148700000000  0.4087933800000000  0.7974814700000000   0.0716674400000000  0.1479505100000000  0.2798049600000000   0.8398445300000000  0.6839378000000000  0.2025709800000000   0.3871981500000000  0.5245423000000000  0.2797736900000000   0.9588985300000000  0.8095202300000000  0.7202753900000001   0.5749602600000000  0.8892311400000000  0.7974575000000000   0.4283325600000000  0.6479505100000000  0.7201950400000000   0.6666554099999999  0.9940004099999999  0.2854128600000000   0.6601554700000001  0.1839378000000000  0.7974290200000000   0.3333445900000000  0.9940004099999999  0.7145871400000000   0.5411014700000000  0.3095202300000000  0.2797246100000000   0.4250397400000000  0.8892311400000000  0.2025425000000000   0.1128018500000000  0.0245423000000000  0.7202263099999999   0.2350851300000000  0.9087933800000000  0.2025185300000000   0.7649148700000000  0.9087933800000000  0.7974814700000000   0.5716674400000000  0.6479505100000000  0.2798049600000000   0.3398445300000000  0.1839378000000000  0.2025709800000000   0.8871981500000000  0.0245423000000000  0.2797736900000000   0.4588985300000000  0.3095202300000000  0.7202753900000001vasp-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     2     4 0.000 0.000 0.000