# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05c165da-e0dd-4c80-b4d5-336548067a2a/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 Nd5As4(ClO4)3 / P2/c (13) / materials id 556908](https://mdr.nims.go.jp/datasets/793e7b53-b0c3-40c5-952e-2b815ceef97d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>  48</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 As Cl O   1.0    10.1593862200000000    0.0000000000000000   -0.0874851400000000     0.0000000000000000    5.4102040100000002    0.0000000000000000    -9.3313744900000000    0.0000000000000000   13.9855220300000003 Nd As Cl O  10   8   6  24Direct   0.5050762100000000  0.2359778600000000  0.5851949500000000   0.1581186900000000  0.2554670200000000  0.9668389700000000   0.5050762100000000  0.7640221400000000  0.0851949500000000   0.5000000000000000  0.2924965500000000  0.2500000000000000   0.8418813100000000  0.2554670200000000  0.5331610300000000   0.8418813100000000  0.7445329800000000  0.0331610300000000   0.4949237900000000  0.7640221400000000  0.4148050500000000   0.5000000000000000  0.7075034499999999  0.7500000000000000   0.4949237900000000  0.2359778600000000  0.9148050500000000   0.1581186900000000  0.7445329800000000  0.4668389700000000   0.7742260500000000  0.7398410200000001  0.3632976800000000   0.7742260500000000  0.2601589800000000  0.8632976800000001   0.2376302700000000  0.2375179600000000  0.3486481800000000   0.2257739500000000  0.2601589800000000  0.6367023199999999   0.2376302700000000  0.7624820400000000  0.8486481800000000   0.7623697300000000  0.7624820400000000  0.6513518200000000   0.7623697300000000  0.2375179600000000  0.1513518200000000   0.2257739500000000  0.7398410200000001  0.1367023200000000   0.0062145900000000  0.2470006000000000  0.0822403600000000   0.9937854100000000  0.2470006000000000  0.4177596400000000   0.0000000000000000  0.2511240200000000  0.7500000000000000   0.0000000000000000  0.7488759800000000  0.2500000000000000   0.0062145900000000  0.7529994000000000  0.5822403600000000   0.9937854100000000  0.7529994000000000  0.9177596400000000   0.6753995800000000  0.5110079700000000  0.5641845000000000   0.6864141000000000  0.0000590500000000  0.0554874100000000   0.6864141000000000  0.9999409500000001  0.5554874100000000   0.6753995800000000  0.4889920300000000  0.0641845000000000   0.3596586400000000  0.3451031200000000  0.7567425800000001   0.4040634700000000  0.8245712600000000  0.8437111900000001   0.3180986400000000  0.9953533300000000  0.1196205800000000   0.3180986400000000  0.0046466700000000  0.6196205800000000   0.3135859000000000  0.9999409500000001  0.9445125900000000   0.4040634700000000  0.1754287400000000  0.3437111900000000   0.6403413600000001  0.6548968800000000  0.2432574200000000   0.6819013600000000  0.0046466700000000  0.8803794200000000   0.6819013600000000  0.9953533300000000  0.3803794200000000   0.3135859000000000  0.0000590500000000  0.4445125900000000   0.3092857200000000  0.4851194200000000  0.5965647900000000   0.3246004200000000  0.5110079700000000  0.9358155000000000   0.6907142800000000  0.5148805800000000  0.4034352100000000   0.6403413600000001  0.3451031200000000  0.7432574199999999   0.3246004200000000  0.4889920300000000  0.4358155000000000   0.5959365300000000  0.8245712600000000  0.6562888099999999   0.3596586400000000  0.6548968800000000  0.2567425800000000   0.5959365300000000  0.1754287400000000  0.1562888100000000   0.6907142800000000  0.4851194200000000  0.9034352100000000   0.3092857200000000  0.5148805800000000  0.0965647900000000vasp-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     1 0.000 0.000 0.000