# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66f210c5-c601-4c16-9915-ce4111a97721/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 Cu6PS5Br / Cc (9) / materials id 554627](https://mdr.nims.go.jp/datasets/dc1351f7-b81f-42c5-8064-7eb9a41609b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  40</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu P S Br   1.0    11.6296977100000003    0.0000000000000000   -0.0092558400000000     0.0000000000000000    6.7170281500000000    0.0000000000000000    -3.8671328300000001    0.0000000000000000   11.0469630100000007 Cu P S Br  24   4  20   4Direct   0.0044239800000000  0.9597322600000000  0.8882302800000000   0.1813247200000000  0.5495125800000000  0.6123871200000000   0.7339933199999999  0.2697015500000000  0.8881270600000000   0.1813247200000000  0.4504874200000000  0.1123871200000000   0.0241537600000000  0.5200515200000000  0.8883381100000000   0.7339933199999999  0.7302984500000000  0.3881270600000000   0.0030262700000000  0.1291702100000000  0.6123277000000000   0.8024311300000000  0.4281024300000000  0.1122978000000000   0.8024311300000000  0.5718975700000000  0.6122978000000000   0.0030262700000000  0.8708297899999999  0.1123277000000000   0.0241537600000000  0.4799484800000000  0.3883381100000000   0.0044239800000000  0.0402677400000000  0.3882302800000000   0.5044239800000000  0.4597322600000000  0.8882302800000000   0.6813247200000000  0.0495125800000000  0.6123871200000000   0.2339933200000000  0.7697015500000000  0.8881270600000000   0.6813247200000000  0.9504874200000000  0.1123871200000000   0.5241537600000000  0.0200515200000000  0.8883381100000000   0.2339933200000000  0.2302984500000000  0.3881270600000000   0.5030262700000000  0.6291702100000001  0.6123277000000000   0.3024311300000000  0.9281024300000000  0.1122978000000000   0.3024311300000000  0.0718975700000000  0.6122978000000000   0.5030262700000000  0.3708297900000000  0.1123277000000000   0.5241537600000000  0.9799484800000000  0.3883381100000000   0.5044239800000000  0.5402677400000000  0.3882302800000000   0.7498093900000000  0.2500696600000000  0.3751517700000000   0.7498093900000000  0.7499303399999999  0.8751517700000000   0.2498093900000000  0.7500696600000000  0.3751517700000000   0.2498093900000000  0.2499303400000000  0.8751517700000000   0.8121474399999999  0.2502130300000000  0.5622053700000000   0.8121474399999999  0.7497869699999999  0.0622053700000000   0.3023910400000000  0.4926883500000000  0.3107456500000000   0.0625810200000000  0.2320918000000000  0.8108433300000000   0.0625810200000000  0.7679082000000000  0.3108433300000000   0.3023910400000000  0.5073116500000000  0.8107456500000000   0.8201851600000000  0.4896859800000000  0.3107241700000000   0.1307738400000000  0.7497903299999999  0.0178644600000000   0.1307738400000000  0.2502096700000000  0.5178644600000000   0.8201851600000000  0.5103140200000000  0.8107241700000000   0.3121474400000000  0.7502130300000001  0.5622053700000000   0.3121474400000000  0.2497869700000000  0.0622053700000000   0.8023910400000001  0.9926883500000000  0.3107456500000000   0.5625810200000000  0.7320918000000001  0.8108433300000000   0.5625810200000000  0.2679082000000000  0.3108433300000000   0.8023910400000001  0.0073116500000000  0.8107456500000000   0.3201851600000000  0.9896859800000000  0.3107241700000000   0.6307738400000000  0.2497903300000000  0.0178644600000000   0.6307738400000000  0.7502096700000001  0.5178644600000000   0.3201851600000000  0.0103140200000000  0.8107241700000000   0.0007643000000000  0.2497325900000000  0.1278856900000000   0.0007643000000000  0.7502674100000000  0.6278856900000001   0.5007643000000002  0.7497325900000000  0.1278856900000000   0.5007643000000002  0.2502674100000000  0.6278856900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3     2 0.000 0.000 0.000