# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c46aa34c-f1b8-4b70-90dc-9a7c017c10c1/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 NaCa2Al2P2H5O11F4 / P2_1/m (11) / materials id 707176](https://mdr.nims.go.jp/datasets/b7278c2d-cfb0-4385-b023-0da998a40964)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>  20</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Ca Al P H O F   1.0     5.4279333899999997    0.0000000000000000   -0.0070076000000000     0.0000000000000000   10.6494178399999999    0.0000000000000000    -2.5334914999999998    0.0000000000000000    9.1022020300000008 Na Ca Al P H O F   2   4   4   4  10  22   8Direct   0.2044177800000000  0.7500000000000000  0.6864367800000000   0.7955822200000000  0.2500000000000000  0.3135632200000000   0.2451877900000000  0.0816456600000000  0.1445047800000000   0.7548122100000000  0.5816456600000000  0.8554952200000000   0.7548122100000000  0.9183543400000000  0.8554952200000000   0.2451877900000000  0.4183543400000000  0.1445047800000000   0.7802549200000000  0.9066769800000000  0.2590407000000000   0.2197450800000000  0.4066769800000000  0.7409593000000000   0.2197450800000000  0.0933230200000000  0.7409593000000000   0.7802549200000000  0.5933230199999999  0.2590407000000000   0.3690787600000000  0.7500000000000000  0.0470728700000000   0.6309212399999999  0.2500000000000000  0.9529271300000000   0.6444950199999999  0.7500000000000000  0.5112836199999999   0.3555049800000000  0.2500000000000000  0.4887163800000000   0.9660081100000000  0.7500000000000000  0.1363601700000000   0.0339918900000000  0.2500000000000000  0.8636398300000000   0.1764258700000000  0.4791794300000000  0.4398748800000000   0.8235741300000000  0.9791794300000000  0.5601251199999999   0.8235741300000000  0.5208205699999999  0.5601251199999999   0.1764258700000000  0.0208205700000000  0.4398748800000000   0.2311503600000000  0.6240036200000000  0.3951661500000000   0.7688496400000000  0.1240036200000000  0.6048338500000000   0.7688496400000000  0.3759963800000000  0.6048338500000000   0.2311503600000000  0.8759963800000000  0.3951661500000000   0.0766237900000000  0.7500000000000000  0.9783843100000000   0.9233762100000000  0.2500000000000000  0.0216156900000000   0.8997437699999999  0.7500000000000000  0.2258260700000000   0.1002562300000000  0.2500000000000000  0.7741739300000000   0.7610367000000000  0.7500000000000000  0.6796492199999999   0.2389633000000000  0.2500000000000000  0.3203507800000000   0.3512609500000000  0.7500000000000000  0.4694275600000000   0.6487390500000000  0.2500000000000000  0.5305724400000000   0.5161954000000000  0.7500000000000000  0.9279136500000000   0.4838046000000000  0.2500000000000000  0.0720863500000000   0.1353790900000000  0.5421328399999998  0.3554392100000000   0.8646209100000000  0.0421328400000000  0.6445607900000000   0.8646209100000000  0.4578671600000000  0.6445607900000000   0.1353790900000000  0.9578671600000001  0.3554392100000000   0.7466929700000000  0.6328254700000000  0.4471764100000000   0.2533070300000000  0.1328254700000000  0.5528235900000000   0.2533070300000000  0.3671745300000000  0.5528235900000000   0.7466929700000000  0.8671745300000000  0.4471764100000000   0.4434865500000000  0.6306227000000000  0.1467375700000000   0.5565134500000000  0.1306227000000000  0.8532624300000000   0.5565134500000000  0.3693773000000000  0.8532624300000000   0.4434865500000000  0.8693773000000000  0.1467375700000000   0.8594203100000000  0.5285841000000000  0.0953798200000000   0.1405796900000000  0.0285841000000000  0.9046201800000000   0.1405796900000000  0.4714159000000000  0.9046201800000000   0.8594203100000000  0.9714159000000000  0.0953798200000000   0.3399573200000000  0.5592405899999999  0.7117066800000000   0.6600426800000000  0.0592405900000000  0.2882933200000000   0.6600426800000000  0.4407594100000000  0.2882933200000000   0.3399573200000000  0.9407594100000000  0.7117066800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     2     2 0.000 0.000 0.000