# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2131a2f4-61d5-4580-8c45-523bf56d7f0f/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 Ba2ErCl7 / P2_1/c (14) / materials id 651358](https://mdr.nims.go.jp/datasets/3c17bc57-3a07-421e-a1e3-c63207c8a229)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  56</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 Ba Er Cl   1.0     6.7618380699999996    0.0000000000000000    0.0022365800000000     0.0000000000000000   15.3769549399999992    0.0000000000000000    -0.1224187700000000    0.0000000000000000   10.4222603899999999 Ba Er Cl   8   4  28Direct   0.7353847600000001  0.5603178000000000  0.8231146800000000   0.2646308100000000  0.7199421500000001  0.5483783500000000   0.2646152400000000  0.4396822000000000  0.1768853200000000   0.7353691900000000  0.2800578500000000  0.4516216500000000   0.2646152400000000  0.0603178000000000  0.6768853200000000   0.7353691900000000  0.2199421500000000  0.9516216500000000   0.2646308100000000  0.7800578499999999  0.0483783500000000   0.7353847600000001  0.9396822000000000  0.3231146800000000   0.7809722100000001  0.6273949599999999  0.2812306900000000   0.7809722100000001  0.8726050400000001  0.7812306900000000   0.2190277900000000  0.1273949600000000  0.2187693100000000   0.2190277900000000  0.3726050400000000  0.7187693100000000   0.9992184400000000  0.7278889500000000  0.7949536200000000   0.9993168000000000  0.3957184100000000  0.9282979700000000   0.1234706400000000  0.9300173200000000  0.8778375700000000   0.2949596700000000  0.1387242400000000  0.9722254800000000   0.4877785300000000  0.2576698000000000  0.1988125100000000   0.5122214700000001  0.7576697999999999  0.3011874900000000   0.7031858600000001  0.4600277500000000  0.2877307100000000   0.5137322799999999  0.8947829200000000  0.5857241300000000   0.2968141400000000  0.9600277500000000  0.2122692900000000   0.0007815600000000  0.2721110500000000  0.2050463800000000   0.2949596700000000  0.3612757600000000  0.4722254800000000   0.7050403300000000  0.6387242399999999  0.5277745200000000   0.4862677200000000  0.1052170800000000  0.4142758700000000   0.9992184400000000  0.7721110500000000  0.2949536200000000   0.1234706400000000  0.5699826800000001  0.3778375700000000   0.0006832000000000  0.8957184100000000  0.5717020300000000   0.7031858600000001  0.0399722500000000  0.7877307099999999   0.8765293600000000  0.4300173200000000  0.6221624299999999   0.0006832000000000  0.6042815900000000  0.0717020300000000   0.7050403300000000  0.8612757600000001  0.0277745200000000   0.5137322799999999  0.6052170800000001  0.0857241300000000   0.5122214700000001  0.7423302000000001  0.8011874900000000   0.2968141400000000  0.5399722499999999  0.7122692900000001   0.9993168000000000  0.1042815900000000  0.4282979700000000   0.4862677200000000  0.3947829200000000  0.9142758700000000   0.8765293600000000  0.0699826800000000  0.1221624300000000   0.0007815600000000  0.2278889500000000  0.7050463800000000   0.4877785300000000  0.2423302000000000  0.6988125100000000vasp-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     3     1     2 0.000 0.000 0.000