# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5b68ee0-f42e-4b98-a1ce-8f0f3b2cb784/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 LiAlSiO4 / P6_222 (180) / materials id 14399](https://mdr.nims.go.jp/datasets/42ca6557-1231-4edc-9620-fb879bb26f30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O Al Si   1.0    10.5161606200000008    0.0000000000000000    0.0000000000000000    -5.2580803200000004    9.1072622600000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3188993100000008 Li O Al Si  12  48  12  12Direct   0.5000000000000000  0.5000000000000000  0.6605049100000000   0.0000000000000000  0.5000000000000000  0.9938382400000000   0.5000000000000000  0.0000000000000000  0.3271715700000000   0.5000000000000000  0.5000000000000000  0.0061617600000000   0.0000000000000000  0.5000000000000000  0.3394950900000000   0.5000000000000000  0.0000000000000000  0.6728284300000000   0.5000000000000000  0.5000000000000000  0.3333333300000000   0.0000000000000000  0.5000000000000000  0.6666666700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3984817800000000  0.0947055900000000  0.5945939900000000   0.3037762100000000  0.9052944100000000  0.4054060100000000   0.0947055900000000  0.3984817800000000  0.0720726800000000   0.9052944100000000  0.6015182200000000  0.0720726800000000   0.6962237900000000  0.0947055900000000  0.4054060100000000   0.0947055900000000  0.6962237900000000  0.2612606600000000   0.3037762100000000  0.3984817800000000  0.9279273200000000   0.6015182200000000  0.6962237900000000  0.7387393400000000   0.6015182200000000  0.9052944100000000  0.5945939900000000   0.3984817800000000  0.3037762100000000  0.7387393400000000   0.9052944100000000  0.3037762100000000  0.2612606600000000   0.6962237900000000  0.6015182200000000  0.9279273200000000   0.8928031000000000  0.2938336900000000  0.7360369900000000   0.2938336900000000  0.4010306000000000  0.4027036600000000   0.5989694000000000  0.8928031000000000  0.0693703300000000   0.4010306000000000  0.1071969000000000  0.0693703300000000   0.7061663100000000  0.5989694000000000  0.4027036600000000   0.5989694000000000  0.7061663100000000  0.2639630100000000   0.2938336900000000  0.8928031000000000  0.9306296700000000   0.1071969000000000  0.7061663100000000  0.7360369900000000   0.1071969000000000  0.4010306000000000  0.5972963400000000   0.8928031000000000  0.5989694000000000  0.5972963400000000   0.4010306000000000  0.2938336900000000  0.2639630100000000   0.7061663100000000  0.1071969000000000  0.9306296700000000   0.4097804200000000  0.8006158999999999  0.7500664000000000   0.8006158999999999  0.3908354900000000  0.4167330600000000   0.6091645100000000  0.4097804200000000  0.0833997300000000   0.3908354900000000  0.5902195800000001  0.0833997300000000   0.1993841000000000  0.6091645100000000  0.4167330600000000   0.6091645100000000  0.1993841000000000  0.2499336000000000   0.8006158999999999  0.4097804200000000  0.9166002700000000   0.5902195800000001  0.1993841000000000  0.7500664000000000   0.5902195800000001  0.3908354900000000  0.5832669400000000   0.4097804200000000  0.6091645100000000  0.5832669400000000   0.3908354900000000  0.8006158999999999  0.2499336000000000   0.1993841000000000  0.5902195800000001  0.9166002700000000   0.8029170100000000  0.8881644600000000  0.4254385900000000   0.1118355400000000  0.9147525300000000  0.0921052600000000   0.8881644600000000  0.0852474700000000  0.0921052600000000   0.1970829900000000  0.1118355400000000  0.4254385900000000   0.1118355400000000  0.1970829900000000  0.2412280700000000   0.8029170100000000  0.9147525300000000  0.9078947400000000   0.0852474700000000  0.1970829900000000  0.7587719300000000   0.0852474700000000  0.8881644600000000  0.5745614100000001   0.9147525300000000  0.1118355400000000  0.5745614100000001   0.8881644600000000  0.8029170100000000  0.2412280700000000   0.1970829900000000  0.0852474700000000  0.9078947400000000   0.9147525300000000  0.8029170100000000  0.7587719300000000   0.2503074600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7496925400000001  0.1666666700000000   0.2503074600000000  0.2503074600000000  0.8333333300000000   0.7496925400000001  0.7496925400000001  0.8333333300000000   0.0000000000000000  0.2503074600000000  0.1666666700000000   0.2516489800000000  0.5032979600000000  0.5000000000000000   0.7483510200000000  0.4967020400000000  0.5000000000000000   0.4967020400000000  0.7483510200000000  0.1666666700000000   0.2516489800000000  0.7483510200000000  0.8333333300000000   0.7483510200000000  0.2516489800000000  0.8333333300000000   0.5032979600000000  0.2516489800000000  0.1666666700000000   0.7496925400000001  0.0000000000000000  0.5000000000000000   0.2476703000000000  0.4953406300000000  0.0000000000000000   0.7523297000000000  0.2476703000000000  0.3333333300000000   0.2476703000000000  0.7523297000000000  0.3333333300000000   0.5046593700000002  0.7523297000000000  0.6666666700000000   0.7523297000000000  0.5046593700000002  0.0000000000000000   0.7521710100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2478289900000000  0.6666666700000000   0.7521710100000000  0.7521710100000000  0.3333333300000000   0.2478289900000000  0.2478289900000000  0.3333333300000000   0.0000000000000000  0.7521710100000000  0.6666666700000000   0.2478289900000000  0.0000000000000000  0.0000000000000000   0.4953406300000000  0.2476703000000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2 0.000 0.000 0.000