# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4b16569-e23b-4a9b-a72c-5851ac4a4a74/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 Ca(NdTe2)2 / I-42d (122) / materials id 37263](https://mdr.nims.go.jp/datasets/5ffa51bc-1625-41f8-847d-c06f33064f69)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 237.404700     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 = 237.404700     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 Ca Nd Te   1.0     9.3768082699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3768082699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4713143800000008 Ca Nd Te   4   8  16Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1246414600000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.1246414600000000  0.3750000000000000   0.8753585400000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.3753585400000000  0.8750000000000000   0.6246414600000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.6246414600000000  0.8750000000000000   0.3753585400000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.8753585400000000  0.3750000000000000   0.4240714800000000  0.8234361500000000  0.4490316800000000   0.1765638500000000  0.0759285200000000  0.6990316800000000   0.0759285200000000  0.8234361500000000  0.3009683200000000   0.1765638500000000  0.4240714800000000  0.5509683200000000   0.3234361500000000  0.4240714800000000  0.1990316800000000   0.9240714800000001  0.1765638500000000  0.3009683200000000   0.3234361500000000  0.0759285200000000  0.0509683200000000   0.5759285199999999  0.1765638500000000  0.4490316800000000   0.9240714800000001  0.3234361500000000  0.9490316800000000   0.6765638500000000  0.5759285199999999  0.1990316800000000   0.5759285199999999  0.3234361500000000  0.8009683200000000   0.6765638500000000  0.9240714800000001  0.0509683200000000   0.8234361500000000  0.9240714800000001  0.6990316800000000   0.4240714800000000  0.6765638500000000  0.8009683200000000   0.8234361500000000  0.5759285199999999  0.5509683200000000   0.0759285200000000  0.6765638500000000  0.9490316800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 237.404700     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