# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/40dc8894-8aac-4918-90c8-1db4c214f6f9/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 Cs4P2Se9 / C2/c (15) / materials id 569193](https://mdr.nims.go.jp/datasets/1381a701-5d04-4167-9902-425a7b0ef5f5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Cs P Se   1.0    10.0432685300000006    0.0000000000000000    0.0424988300000000     0.0000000000000000   10.5062234500000002    0.0000000000000000    -1.2197847399999999    0.0000000000000000   19.5496096699999988 Cs P Se  16   8  36Direct   0.5350938100000000  0.7527509300000000  0.4735900700000000   0.4649061900000000  0.2472490700000000  0.5264099300000000   0.4649061900000000  0.7527509300000000  0.0264099300000000   0.3391019500000000  0.1010727900000000  0.1739256400000000   0.6608980500000000  0.1010727900000000  0.3260743600000000   0.3391019500000000  0.8989272100000000  0.6739256400000000   0.5350938100000000  0.2472490700000000  0.9735900700000000   0.6608980500000000  0.8989272100000000  0.8260743600000000   0.0350938100000000  0.2527509300000000  0.4735900700000000   0.9649061900000000  0.7472490700000001  0.5264099300000000   0.9649061900000000  0.2527509300000000  0.0264099300000000   0.8391019500000000  0.6010727900000000  0.1739256400000000   0.1608980500000000  0.6010727900000000  0.3260743600000000   0.8391019500000000  0.3989272100000000  0.6739256400000000   0.0350938100000000  0.7472490700000001  0.9735900700000000   0.1608980500000000  0.3989272100000000  0.8260743600000000   0.2624343200000000  0.0100947600000000  0.3766742500000000   0.7375656800000000  0.0100947600000000  0.1233257500000000   0.2624343200000000  0.9899052400000000  0.8766742500000000   0.7375656800000000  0.9899052400000000  0.6233257500000000   0.7624343200000000  0.5100947600000000  0.3766742500000000   0.2375656800000000  0.5100947600000000  0.1233257500000000   0.7624343200000000  0.4899052400000000  0.8766742500000000   0.2375656800000000  0.4899052400000000  0.6233257500000000   0.6867141299999999  0.2063660100000000  0.1452085300000000   0.3132858700000000  0.7936339900000000  0.8547914700000000   0.3754204200000000  0.1220757700000000  0.8173591500000000   0.6867141299999999  0.7936339900000000  0.6452085300000000   0.3754204200000000  0.8779242300000000  0.3173591500000000   0.3132858700000000  0.2063660100000000  0.3547914700000000   0.6245795800000000  0.1220757700000000  0.6826408500000001   0.9661856900000000  0.0200237400000000  0.6494449200000000   0.7546627600000000  0.9628605900000000  0.0149161200000000   0.0338143100000000  0.9799762600000000  0.3505550800000000   0.2453372400000000  0.9628605900000000  0.4850838800000000   0.0338143100000000  0.0200237400000000  0.8505550800000000   0.6245795800000000  0.8779242300000000  0.1826408500000000   0.2453372400000000  0.0371394100000000  0.9850838800000000   0.9661856900000000  0.9799762600000000  0.1494449200000000   0.5000000000000000  0.6026992900000000  0.2500000000000000   0.7546627600000000  0.0371394100000000  0.5149161200000000   0.5000000000000000  0.3973007100000000  0.7500000000000000   0.1867141300000000  0.7063660100000000  0.1452085300000000   0.8132858700000000  0.2936339900000000  0.8547914700000000   0.8754204200000000  0.6220757699999999  0.8173591500000000   0.1867141300000000  0.2936339900000000  0.6452085300000000   0.8754204200000000  0.3779242300000000  0.3173591500000000   0.8132858700000000  0.7063660100000000  0.3547914700000000   0.1245795800000000  0.6220757699999999  0.6826408500000001   0.4661856900000000  0.5200237400000001  0.6494449200000000   0.2546627600000000  0.4628605900000000  0.0149161200000000   0.5338143100000000  0.4799762600000000  0.3505550800000000   0.7453372400000000  0.4628605900000000  0.4850838800000000   0.5338143100000000  0.5200237400000001  0.8505550800000000   0.1245795800000000  0.3779242300000000  0.1826408500000000   0.7453372400000000  0.5371394100000000  0.9850838800000000   0.4661856900000000  0.4799762600000000  0.1494449200000000   0.0000000000000000  0.1026992900000000  0.2500000000000000   0.2546627600000000  0.5371394100000000  0.5149161200000000   0.0000000000000000  0.8973007100000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     1 0.000 0.000 0.000