# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a794b070-c33a-4443-b1a8-b6281a334845/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 Na4Ge2Se5 / P2_1/c (14) / materials id 568762](https://mdr.nims.go.jp/datasets/3f9814b8-46b0-41f3-b0af-6a8b74428752)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  40</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 = 403.382200     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 Na Ge Se   1.0    13.0083212499999998    0.0000000000000000   -0.0295712500000000     0.0000000000000000   11.9971600899999995    0.0000000000000000    -0.7023358600000000    0.0000000000000000   13.9907438000000006 Na Ge Se  32  16  40Direct   0.9020484600000001  0.1189078400000000  0.5565229199999999   0.4867877700000000  0.4113488700000000  0.2317385300000000   0.5132122299999999  0.5886511300000000  0.7682614700000000   0.1950996400000000  0.9089517800000000  0.1455680000000000   0.3875159300000000  0.8668273600000000  0.5380306100000001   0.5132122299999999  0.9113488700000000  0.2682614700000000   0.0893626000000000  0.1204613900000000  0.9481598900000000   0.0121040900000000  0.1621571700000000  0.2326326600000000   0.9106374000000000  0.8795386100000000  0.0518401100000000   0.8049003600000000  0.4089517800000000  0.3544320000000000   0.0893626000000000  0.3795386100000000  0.4481598900000000   0.0121040900000000  0.3378428300000000  0.7326326599999999   0.2927419400000000  0.1426554300000000  0.3404100500000000   0.0979515400000000  0.8810921600000000  0.4434770800000000   0.3875159300000000  0.6331726400000000  0.0380306100000000   0.4867877700000000  0.0886511300000000  0.7317385300000000   0.6124840700000000  0.3668273600000000  0.9619693900000000   0.2927419400000000  0.3573445700000000  0.8404100500000000   0.8049003600000000  0.0910482200000000  0.8544320000000000   0.9878959100000000  0.8378428300000000  0.7673673400000001   0.1950996400000000  0.5910482200000000  0.6455679999999999   0.4230252400000000  0.1334773500000000  0.0684383700000000   0.9878959100000000  0.6621571700000000  0.2673673400000000   0.6124840700000000  0.1331726400000000  0.4619693900000000   0.5769747599999999  0.8665226500000001  0.9315616300000000   0.9106374000000000  0.6204613900000000  0.5518401100000000   0.5769747599999999  0.6334773499999999  0.4315616300000000   0.9020484600000001  0.3810921600000000  0.0565229200000000   0.7072580600000000  0.8573445700000000  0.6595899500000000   0.4230252400000000  0.3665226500000000  0.5684383700000000   0.7072580600000000  0.6426554300000000  0.1595899500000000   0.0979515400000000  0.6189078400000000  0.9434770800000000   0.2225572100000000  0.1656253400000000  0.5762768200000000   0.6758459200000000  0.2967144700000000  0.7141583800000000   0.2225572100000000  0.3343746600000000  0.0762768200000000   0.3241540800000000  0.7967144700000000  0.7858416200000000   0.1726587100000000  0.0521800000000000  0.7112815299999999   0.7774427900000001  0.8343746599999999  0.4237231800000000   0.1726587100000000  0.4478200000000000  0.2112815300000000   0.3241540800000000  0.7032855300000000  0.2858416200000000   0.7219167500000000  0.4086766300000000  0.5794151700000000   0.8273412900000000  0.5521800000000000  0.7887184700000001   0.6758459200000000  0.2032855300000000  0.2141583800000000   0.7219167500000000  0.0913233700000000  0.0794151700000000   0.2780832500000000  0.9086766300000000  0.9205848300000000   0.7774427900000001  0.6656253400000001  0.9237231800000000   0.8273412900000000  0.9478200000000000  0.2887184700000000   0.2780832500000000  0.5913233700000000  0.4205848300000000   0.3939994700000000  0.6163109000000000  0.5502773400000001   0.1012672000000000  0.3693818200000000  0.9501849999999999   0.8987328000000000  0.8693818200000000  0.5498149999999999   0.1921632100000000  0.6432359900000000  0.1647407500000000   0.7016354700000000  0.1124194400000000  0.6660308600000000   0.1012672000000000  0.1306181800000000  0.4501850000000000   0.7088085399999999  0.9063857600000000  0.1530672200000000   0.6060005300000000  0.3836891000000000  0.4497226600000000   0.9968196700000000  0.5885186499999999  0.7525585000000000   0.2911914600000000  0.4063857600000000  0.3469327800000000   0.1078616000000000  0.8698636700000000  0.9538921800000000   0.2983645300000000  0.6124194400000000  0.8339691400000000   0.6060005300000000  0.1163109000000000  0.9497226600000001   0.0031803300000000  0.4114813500000000  0.2474415000000000   0.2113893100000000  0.1527219200000000  0.1390924900000000   0.2983645300000000  0.8875805600000000  0.3339691400000000   0.4874299700000000  0.8374891799999999  0.7347079100000000   0.2911914600000000  0.0936142400000000  0.8469327799999999   0.3894890200000000  0.1183321000000000  0.5352844700000000   0.4874299700000000  0.6625108200000001  0.2347079100000000   0.7886106900000001  0.6527219200000001  0.3609075100000000   0.8078367900000000  0.1432359900000000  0.3352592500000000   0.5125700300000000  0.3374891800000000  0.7652920900000000   0.9968196700000000  0.9114813500000000  0.2525585000000000   0.1078616000000000  0.6301363300000000  0.4538921800000000   0.7886106900000001  0.8472780799999999  0.8609075100000000   0.6105109799999999  0.6183320999999999  0.9647155300000000   0.8078367900000000  0.3567640100000000  0.8352592500000000   0.7016354700000000  0.3875805600000000  0.1660308600000000   0.8921384000000000  0.1301363300000000  0.0461078200000000   0.1921632100000000  0.8567640100000000  0.6647407500000000   0.3894890200000000  0.3816679000000000  0.0352844700000000   0.0031803300000000  0.0885186500000000  0.7474415000000000   0.6105109799999999  0.8816679000000001  0.4647155300000000   0.3939994700000000  0.8836891000000000  0.0502773400000000   0.7088085399999999  0.5936142400000000  0.6530672200000001   0.5125700300000000  0.1625108200000000  0.2652920900000000   0.8987328000000000  0.6306181799999999  0.0498150000000000   0.2113893100000000  0.3472780800000000  0.6390924900000000   0.8921384000000000  0.3698636700000000  0.5461078200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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