# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/507d842a-f9fb-40ae-93bf-ef98a332958c/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 Pr3Si2Cl3O7 / P2_1 (4) / materials id 559391](https://mdr.nims.go.jp/datasets/9812ad40-123a-4797-a747-48e93a3028a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  56</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Pr Si Cl O   1.0     5.2770630799999996    0.0000000000000000    0.0100246400000000     0.0000000000000000   12.0908310399999994    0.0000000000000000    -2.4942997099999999    0.0000000000000000    7.3952363500000002 Pr Si Cl O   6   4   6  14Direct   0.2990814900000000  0.8960265200000000  0.4698924400000000   0.0323659000000000  0.8772298300000000  0.9185153800000000   0.9676340999999999  0.3772298300000000  0.0814846200000000   0.4427522100000000  0.6206082600000000  0.7977196799999999   0.5572477900000000  0.1206082600000000  0.2022803200000000   0.7009185099999999  0.3960265200000000  0.5301075600000000   0.6141172100000001  0.8242524700000000  0.1815523200000000   0.2122035200000000  0.2110308200000000  0.4348981300000000   0.3858827900000000  0.3242524700000000  0.8184476800000000   0.7877964800000000  0.7110308200000000  0.5651018700000000   0.1524806500000000  0.4935552300000000  0.4433853000000000   0.5395864900000000  0.4924044500000000  0.1676244700000000   0.0104555100000000  0.1168355200000000  0.9951692400000000   0.8475193500000000  0.9935552300000000  0.5566147000000000   0.9895444900000000  0.6168355200000000  0.0048307600000000   0.4604135100000000  0.9924044500000000  0.8323755300000000   0.2767492700000000  0.0839778200000000  0.4030091200000000   0.5795855400000001  0.4288216200000000  0.8049052600000000   0.1006212900000000  0.7480188100000000  0.6197279600000001   0.0837107300000000  0.3595680100000000  0.8076965100000000   0.5610566500000000  0.2624509000000000  0.0012296100000000   0.3472389600000000  0.2804909200000000  0.3030244300000000   0.6527610400000000  0.7804909200000000  0.6969755700000000   0.3894656100000000  0.2527488200000000  0.6383396400000000   0.8993787100000000  0.2480188100000000  0.3802720400000000   0.6105343900000000  0.7527488200000000  0.3616603600000000   0.4204144600000000  0.9288216200000000  0.1950947400000000   0.9162892700000000  0.8595680100000000  0.1923034900000000   0.4389433500000000  0.7624508999999999  0.9987703900000000   0.7232507300000000  0.5839778200000000  0.5969908800000000vasp-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     4     2     3 0.000 0.000 0.000