# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a687d5a-dfbd-4674-be0b-db3c61c6a183/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 Nd5Te2Cl3O10 / C2/m (12) / materials id 560170](https://mdr.nims.go.jp/datasets/843fa8b8-7db4-44a2-a4d2-068184d5f97a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  40</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 Nd Te Cl O   1.0    12.6216948299999991    0.0000000000000000   -0.0108919200000000     0.0000000000000000    5.6245939199999997    0.0000000000000000    -0.0704849300000000    0.0000000000000000   10.0628793800000000 Nd Te Cl O  10   4   6  20Direct   0.1015307900000000  0.5000000000000000  0.7325550199999999   0.2915626800000000  0.0000000000000000  0.6061370100000000   0.3984692100000000  0.0000000000000000  0.2674449800000000   0.2084373200000000  0.5000000000000000  0.3938629900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6015307900000000  0.0000000000000000  0.7325550199999999   0.7915626800000000  0.5000000000000000  0.6061370100000000   0.8984692100000000  0.5000000000000000  0.2674449800000000   0.7084373200000000  0.0000000000000000  0.3938629900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0827921100000000  0.0000000000000000  0.1678124600000000   0.4172078900000000  0.5000000000000000  0.8321875400000001   0.5827921100000000  0.5000000000000000  0.1678124600000000   0.9172078900000000  0.0000000000000000  0.8321875400000001   0.1579611300000000  0.0000000000000000  0.8498144500000000   0.3420388700000000  0.5000000000000000  0.1501855500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6579611300000000  0.5000000000000000  0.8498144500000000   0.8420388700000000  0.0000000000000000  0.1501855500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3538458000000000  0.7534253100000000  0.4412518400000000   0.1461542000000000  0.2534253100000000  0.5587481599999999   0.4469105900000000  0.7434112300000000  0.7040260800000000   0.3538458000000000  0.2465746900000000  0.4412518400000000   0.0530894100000000  0.2434112300000000  0.2959739200000000   0.1461542000000000  0.7465746900000000  0.5587481599999999   0.4469105900000000  0.2565887700000000  0.7040260800000000   0.2737435300000000  0.5000000000000000  0.7925780000000000   0.0530894100000000  0.7565887700000000  0.2959739200000000   0.2262564700000000  0.0000000000000000  0.2074220000000000   0.8538458000000000  0.2534253100000000  0.4412518400000000   0.6461542000000000  0.7534253100000000  0.5587481599999999   0.9469105900000000  0.2434112300000000  0.7040260800000000   0.8538458000000000  0.7465746900000000  0.4412518400000000   0.5530894100000000  0.7434112300000000  0.2959739200000000   0.6461542000000000  0.2465746900000000  0.5587481599999999   0.9469105900000000  0.7565887700000000  0.7040260800000000   0.7737435300000000  0.0000000000000000  0.7925780000000000   0.5530894100000000  0.2565887700000000  0.2959739200000000   0.7262564700000000  0.5000000000000000  0.2074220000000000vasp-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     4     2 0.000 0.000 0.000