# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7eeabb41-862b-4a8b-88af-cc07e6b413b1/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 Nd2SiTeO4 / P2_1/c (14) / materials id 17959](https://mdr.nims.go.jp/datasets/89a04686-3445-4474-881a-604dc08c6bb4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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>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 Si Te Nd   1.0     9.7774165499999999    0.0000000000000000    0.0354483800000000     0.0000000000000000    6.3980013800000002    0.0000000000000000    -0.7640854600000000    0.0000000000000000    8.6613823599999993 O Si Te Nd  16   4   4   8Direct   0.2508529400000000  0.1383789600000000  0.5911644300000001   0.7491470600000000  0.6383789600000001  0.9088355700000000   0.7491470600000000  0.8616210399999999  0.4088355700000000   0.2508529400000000  0.3616210400000000  0.0911644300000000   0.1555099700000000  0.4906651800000000  0.6859456300000000   0.8444900300000000  0.9906651800000000  0.8140543700000000   0.8444900300000000  0.5093348200000001  0.3140543700000000   0.1555099700000000  0.0093348200000000  0.1859456300000000   0.1247196100000000  0.1344706900000000  0.8742409500000000   0.0207402700000000  0.8088501900000000  0.4214070400000000   0.8752803900000000  0.8655293100000000  0.1257590500000000   0.1247196100000000  0.3655293100000000  0.3742409500000000   0.0207402700000000  0.6911498100000000  0.9214070400000000   0.9792597300000000  0.1911498100000000  0.5785929599999999   0.9792597300000000  0.3088501900000000  0.0785929600000000   0.8752803900000000  0.6344706900000000  0.6257590500000000   0.1255064800000000  0.1906141700000000  0.0572360200000000   0.8744935200000000  0.8093858300000000  0.9427639800000001   0.8744935200000000  0.6906141700000000  0.4427639800000000   0.1255064800000000  0.3093858300000000  0.5572360199999999   0.5938177400000000  0.2891243200000000  0.6159131400000000   0.4061822600000000  0.7891243200000000  0.8840868600000000   0.4061822600000000  0.7108756800000000  0.3840868600000000   0.5938177400000000  0.2108756800000000  0.1159131400000000   0.6524894700000000  0.6948857600000000  0.1643823900000000   0.6524894700000000  0.8051142400000000  0.6643823900000000   0.3475105300000000  0.3051142400000000  0.8356176100000000   0.3475105300000000  0.1948857600000000  0.3356176100000000   0.1045950900000000  0.8493631900000000  0.6936209400000000   0.8954049100000000  0.3493631900000000  0.8063790600000000   0.8954049100000000  0.1506368100000000  0.3063790600000000   0.1045950900000000  0.6506368100000000  0.1936209400000000vasp-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     3     2 0.000 0.000 0.000