# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/566cfb00-f819-405b-bc91-f8fe9deb4903/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 KMo3Br7 / Pnnn (48) / materials id 531064](https://mdr.nims.go.jp/datasets/b761a96d-ae95-459d-af86-7142f86fb1d5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 291.959200     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 Br K Mo   1.0    13.7437580799999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9839300000000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9552453199999995 Br K Mo  56   8  24Direct   0.5557297900000000  0.8632539400000000  0.7032777900000000   0.4442702100000000  0.1367460600000000  0.7032777900000000   0.9522141500000000  0.1541251400000000  0.6760622500000000   0.0477858500000000  0.8458748600000000  0.6760622500000000   0.1752420200000000  0.5439176299999999  0.6492880100000000   0.8247579800000000  0.4560823700000000  0.6492880100000000   0.1975858900000000  0.0572802000000000  0.6430497200000000   0.8024141100000000  0.9427198000000000  0.6430497200000000   0.3838865300000000  0.3775110500000000  0.6163553800000000   0.6161134699999999  0.6224889499999999  0.6163553800000000   0.8620356300000001  0.7044835100000000  0.5568429300000000   0.1379643700000000  0.2955164900000000  0.5568429300000000   0.6532127100000000  0.1693203800000000  0.5442059699999999   0.3467872900000000  0.8306796200000000  0.5442059699999999   0.3467872900000000  0.1693203800000000  0.4557940300000000   0.6532127100000000  0.8306796200000000  0.4557940300000000   0.1379643700000000  0.7044835100000000  0.4431570700000000   0.8620356300000001  0.2955164900000000  0.4431570700000000   0.3838865300000000  0.6224889499999999  0.3836446200000000   0.6161134699999999  0.3775110500000000  0.3836446200000000   0.8024141100000000  0.0572802000000000  0.3569502800000000   0.1975858900000000  0.9427198000000000  0.3569502800000000   0.8247579800000000  0.5439176299999999  0.3507119900000000   0.1752420200000000  0.4560823700000000  0.3507119900000000   0.0477858500000000  0.1541251400000000  0.3239377500000000   0.9522141500000000  0.8458748600000000  0.3239377500000000   0.4442702100000000  0.8632539400000000  0.2967222100000000   0.5557297900000000  0.1367460600000000  0.2967222100000000   0.9442702100000000  0.3632539400000000  0.2032777900000000   0.0557297900000000  0.6367460600000000  0.2032777900000000   0.5477858500000000  0.6541251400000000  0.1760622500000000   0.4522141500000000  0.3458748600000000  0.1760622500000000   0.3247579800000000  0.0439176300000000  0.1492880100000000   0.6752420200000000  0.9560823700000000  0.1492880100000000   0.3024141100000000  0.5572802000000000  0.1430497200000000   0.6975858900000000  0.4427198000000000  0.1430497200000000   0.8838865300000001  0.1224889500000000  0.1163553800000000   0.1161134700000000  0.8775110500000000  0.1163553800000000   0.6379643699999999  0.2044835100000000  0.0568429300000000   0.3620356300000000  0.7955164900000000  0.0568429300000000   0.8467872900000000  0.6693203800000000  0.0442059700000000   0.1532127100000000  0.3306796200000000  0.0442059700000000   0.1532127100000000  0.6693203800000000  0.9557940300000000   0.8467872900000000  0.3306796200000000  0.9557940300000000   0.3620356300000000  0.2044835100000000  0.9431570700000000   0.6379643699999999  0.7955164900000000  0.9431570700000000   0.8838865300000001  0.8775110500000000  0.8836446200000000   0.1161134700000000  0.1224889500000000  0.8836446200000000   0.6975858900000000  0.5572802000000000  0.8569502800000000   0.3024141100000000  0.4427198000000000  0.8569502800000000   0.6752420200000000  0.0439176300000000  0.8507119900000000   0.3247579800000000  0.9560823700000000  0.8507119900000000   0.4522141500000000  0.6541251400000000  0.8239377500000000   0.5477858500000000  0.3458748600000000  0.8239377500000000   0.0557297900000000  0.3632539400000000  0.7967222100000000   0.9442702100000000  0.6367460600000000  0.7967222100000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1252018000000000  0.2089896600000000  0.7200334100000000   0.8747982000000000  0.7910103400000000  0.7200334100000000   0.2198253200000000  0.3716450900000000  0.7066631800000001   0.7801746800000000  0.6283549100000000  0.7066631800000001   0.2915451900000000  0.2165429500000000  0.6283199699999999   0.7084548100000000  0.7834570500000000  0.6283199699999999   0.2915451900000000  0.7834570500000000  0.3716800300000000   0.7084548100000000  0.2165429500000000  0.3716800300000000   0.2198253200000000  0.6283549100000000  0.2933368200000000   0.7801746800000000  0.3716450900000000  0.2933368200000000   0.8747982000000000  0.2089896600000000  0.2799665900000000   0.1252018000000000  0.7910103400000000  0.2799665900000000   0.3747982000000000  0.7089896600000001  0.2200334100000000   0.6252017999999999  0.2910103400000000  0.2200334100000000   0.7198253200000000  0.1283549100000000  0.2066631800000000   0.2801746800000000  0.8716450900000000  0.2066631800000000   0.7915451900000000  0.2834570500000000  0.1283199700000000   0.2084548100000000  0.7165429500000000  0.1283199700000000   0.7915451900000000  0.7165429500000000  0.8716800300000001   0.2084548100000000  0.2834570500000000  0.8716800300000001   0.2801746800000000  0.1283549100000000  0.7933368199999999   0.7198253200000000  0.8716450900000000  0.7933368199999999   0.6252017999999999  0.7089896600000001  0.7799665900000000   0.3747982000000000  0.2910103400000000  0.7799665900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 291.959200     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     1     1 0.000 0.000 0.000