# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c10260e6-2b8c-4cfc-8438-264206c56806/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 Ca2SiO4 / Pna2_1 (33) / materials id 560821](https://mdr.nims.go.jp/datasets/49bd8e09-acbb-4fd8-9622-abeea539e72a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ca Si O   1.0    20.2093429899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2048082999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5086814500000001 Ca Si O  24  12  48Direct   0.2804290900000000  0.5741763300000000  0.2337054400000000   0.5565855900000001  0.0596458000000000  0.7869139500000000   0.3893971900000000  0.4241722000000000  0.7663679900000000   0.9434144100000000  0.5596458000000000  0.2869139500000000   0.8360017800000000  0.7039453600000001  0.7339315500000000   0.6701467100000000  0.7912380300000000  0.7553566100000000   0.7195709100000001  0.4258236700000000  0.7337054400000000   0.9968435300000000  0.2000500900000000  0.2943729400000000   0.4434144100000000  0.9403542000000000  0.2869139500000000   0.1639982200000000  0.2960546400000000  0.2339315500000000   0.6639982200000000  0.2039453600000000  0.2339315500000000   0.0031564700000000  0.7999499100000000  0.7943729400000000   0.1701467100000000  0.7087619700000001  0.7553566100000000   0.0565855900000000  0.4403542000000000  0.7869139500000000   0.5031564700000000  0.7000500900000000  0.7943729400000000   0.4968435300000000  0.2999499100000000  0.2943729400000000   0.8893971899999999  0.0758278000000000  0.7663679900000000   0.7804290899999999  0.9258236700000000  0.2337054400000000   0.2195709100000000  0.0741763300000000  0.7337054400000000   0.3298532900000000  0.2087619700000000  0.2553566100000000   0.3360017800000000  0.7960546400000000  0.7339315500000000   0.8298532900000000  0.2912380300000000  0.2553566100000000   0.6106028100000001  0.5758278000000000  0.2663679900000000   0.1106028100000000  0.9241722000000000  0.2663679900000000   0.4280682300000000  0.5898525299999999  0.2593994600000000   0.0960192400000000  0.5891863500000001  0.2902481600000000   0.9280682300000000  0.9101474700000000  0.2593994600000000   0.4039807600000000  0.0891863500000000  0.7902481600000000   0.7415319000000000  0.0797216900000000  0.7390972300000000   0.0719317700000000  0.0898525300000000  0.7593994600000000   0.2415319000000000  0.4202783100000000  0.7390972300000000   0.7584681000000000  0.5797216900000000  0.2390972300000000   0.5719317700000000  0.4101474700000000  0.7593994600000000   0.9039807600000000  0.4108136500000000  0.7902481600000000   0.2584681000000000  0.9202783100000000  0.2390972300000000   0.5960192400000000  0.9108136500000000  0.2902481600000000   0.0766467700000000  0.6603123500000000  0.0272065600000000   0.5773368600000000  0.7930439800000000  0.5037031500000000   0.3859815400000000  0.4445765100000000  0.3418621200000000   0.2503931300000000  0.2946707800000000  0.5302613500000000   0.2202869800000000  0.8662568600000000  0.4889882700000000   0.5498213100000000  0.0577194500000000  0.3343289000000000   0.9501786900000000  0.5577194500000000  0.8343289000000000   0.6077260900000000  0.3536726400000000  0.5049700300000000   0.1140184600000000  0.9445765100000000  0.8418621200000000   0.4226631400000000  0.2069560200000000  0.0037031500000000   0.0766733500000000  0.2152628100000000  0.9701095400000000   0.8266661000000000  0.4551352400000000  0.8095310000000000   0.5035545600000000  0.5485432400000000  0.1827463300000000   0.7797130200000000  0.1337431400000000  0.9889882700000000   0.0035545600000000  0.9514567600000000  0.1827463300000000   0.9233266500000000  0.7847371900000000  0.4701095400000000   0.0773368600000000  0.7069560200000000  0.5037031500000000   0.6649799400000000  0.0497906900000000  0.8115856500000000   0.3922739100000000  0.6463273600000000  0.0049700300000000   0.9226631400000000  0.2930439800000000  0.0037031500000000   0.7801200600000000  0.9282319999999999  0.6606137700000000   0.4233532300000000  0.1603123500000000  0.5272065600000000   0.8922739100000000  0.8536726400000000  0.0049700300000000   0.7198799400000000  0.4282320000000000  0.1606137700000000   0.3266661000000000  0.0448647600000000  0.8095310000000000   0.2801200600000000  0.5717680000000001  0.6606137700000000   0.4233266500000000  0.7152628100000000  0.4701095400000000   0.2198799400000000  0.0717680000000000  0.1606137700000000   0.2496068700000000  0.7946707800000000  0.0302613500000000   0.6733339000000000  0.9551352400000001  0.3095310000000000   0.9964454400000000  0.0485432400000000  0.6827463300000001   0.1649799400000000  0.4502093100000000  0.8115856500000000   0.8350200600000000  0.5497906900000000  0.3115856500000000   0.2797130200000000  0.3662568600000000  0.9889882700000000   0.4964454400000000  0.4514567600000000  0.6827463300000001   0.0498213100000000  0.4422805500000000  0.3343289000000000   0.5766467700000000  0.8396876500000000  0.0272065600000000   0.1077260900000000  0.1463273600000000  0.5049700300000000   0.8859815400000000  0.0554234900000000  0.3418621200000000   0.7503931300000000  0.2053292200000000  0.5302613500000000   0.6140184600000000  0.5554234900000000  0.8418621200000000   0.3350200600000000  0.9502093100000000  0.3115856500000000   0.9233532300000000  0.3396876500000000  0.5272065600000000   0.4501786900000000  0.9422805500000000  0.8343289000000000   0.7202869800000000  0.6337431400000000  0.4889882700000000   0.5766733500000000  0.2847371900000000  0.9701095400000000   0.7496068700000000  0.7053292200000000  0.0302613500000000   0.1733339000000000  0.5448647599999998  0.3095310000000000vasp-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     1     2     4 0.000 0.000 0.000