# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e53e39f-8665-4311-a395-8290b557fe87/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 Nd3S2Cl5 / P2_1/c (14) / materials id 556023](https://mdr.nims.go.jp/datasets/23d142d4-4ea0-4ded-8f75-9303638a32c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  40</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 S Cl   1.0    21.5817201800000014    0.0000000000000000   -0.0375453300000000     0.0000000000000000    6.5143059299999999    0.0000000000000000    -0.9564023500000000    0.0000000000000000    6.9481794900000002 Nd S Cl  12   8  20Direct   0.5996596599999999  0.0432271100000000  0.1631042200000000   0.9038711600000000  0.4551052500000000  0.7937593700000000   0.4003403400000000  0.9567728900000000  0.8368957800000000   0.7503989200000000  0.4572950500000000  0.1385342300000000   0.5996596599999999  0.4567728900000000  0.6631042200000000   0.2496010800000000  0.9572950500000000  0.3614657700000000   0.7503989200000000  0.0427049500000000  0.6385342300000000   0.2496010800000000  0.5427049500000001  0.8614657700000000   0.9038711600000000  0.0448947500000000  0.2937593700000000   0.0961288400000000  0.5448947500000000  0.2062406300000000   0.4003403400000000  0.5432271100000000  0.3368957800000000   0.0961288400000000  0.9551052500000000  0.7062406299999999   0.3264817300000000  0.6858044700000000  0.5999196000000000   0.3264817300000000  0.8141955300000000  0.0999196000000000   0.1684004900000000  0.6863572099999999  0.5355812300000000   0.8315995100000000  0.3136427900000000  0.4644187700000000   0.8315995100000000  0.1863572100000000  0.9644187700000000   0.6735182700000000  0.1858044700000000  0.9000804000000000   0.1684004900000000  0.8136427900000001  0.0355812300000000   0.6735182700000000  0.3141955300000000  0.4000804000000000   0.9884609400000000  0.2718573100000000  0.1026974300000000   0.9884609400000000  0.2281426900000000  0.6026974300000000   0.2558284400000000  0.1337174600000000  0.7308550300000001   0.0115390600000000  0.7718573100000000  0.3973025700000000   0.6194469000000000  0.6494133100000000  0.0225852300000000   0.5179003400000000  0.1794051800000000  0.8399783400000000   0.6194469000000000  0.8505866900000000  0.5225852300000000   0.3805531000000000  0.3505866900000000  0.9774147700000000   0.2558284400000000  0.3662825400000000  0.2308550300000000   0.1272881100000000  0.3313303800000000  0.8837262400000000   0.8727118899999999  0.8313303800000000  0.6162737600000000   0.7441715600000001  0.6337174600000000  0.7691449700000000   0.5179003400000000  0.3205948200000000  0.3399783400000000   0.4820996600000000  0.6794051800000001  0.6600216600000000   0.4820996600000000  0.8205948199999999  0.1600216600000000   0.8727118899999999  0.6686696200000000  0.1162737600000000   0.0115390600000000  0.7281426900000000  0.8973025700000000   0.7441715600000001  0.8662825400000000  0.2691449700000000   0.1272881100000000  0.1686696200000000  0.3837262400000000   0.3805531000000000  0.1494133100000000  0.4774147700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     3     3 0.000 0.000 0.000