# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/536c4b71-b677-4319-ac64-d83860312608/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 Nd4Cu2O7 / C2/m (12) / materials id 556595](https://mdr.nims.go.jp/datasets/8b1cc5ee-ad24-4f42-9af5-7fa6cc539e67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  42</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 Nd Cu O   1.0    12.6391707800000006    0.0000000000000000   -0.0143728600000000     0.0000000000000000    3.7462916100000001    0.0000000000000000    -2.8077439499999999    0.0000000000000000    7.9227118900000004 Nd Cu O   8   4  14Direct   0.6579260400000000  0.0000000000000000  0.3183476400000000   0.8420739600000000  0.5000000000000000  0.6816523600000000   0.8577046300000000  0.5000000000000000  0.1668619100000000   0.6422953700000000  0.0000000000000000  0.8331380900000001   0.1579260400000000  0.5000000000000000  0.3183476400000000   0.3420739600000000  0.0000000000000000  0.6816523600000000   0.3577046300000000  0.0000000000000000  0.1668619100000000   0.1422953700000000  0.5000000000000000  0.8331380900000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9902905300000000  0.0000000000000000  0.7096711800000000   0.7247544600000000  0.0000000000000000  0.6152355500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7531266599999999  0.5000000000000000  0.8804940700000000   0.7752455400000000  0.5000000000000000  0.3847644500000000   0.7468733400000001  0.0000000000000000  0.1195059300000000   0.5097094700000000  0.5000000000000000  0.2903288200000000   0.4902905300000000  0.5000000000000000  0.7096711800000000   0.2247544600000000  0.5000000000000000  0.6152355500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2531266600000000  0.0000000000000000  0.8804940700000000   0.2752455400000000  0.0000000000000000  0.3847644500000000   0.2468733400000000  0.5000000000000000  0.1195059300000000   0.0097094700000000  0.0000000000000000  0.2903288200000000vasp-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     5     2 0.000 0.000 0.000