# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1fc46a08-d1fd-427d-8672-16f43c36324e/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 Y2SiO5 / C2/c (15) / materials id 3520](https://mdr.nims.go.jp/datasets/941d3c98-49cb-4c0f-84f0-6d7b6292752b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 O Si Y   1.0    14.4136279399999996    0.0000000000000000    0.0285112100000000     0.0000000000000000    6.7079394299999997    0.0000000000000000    -5.5393197399999998    0.0000000000000000    8.7554822199999993 O Si Y  40   8  16Direct   0.9821835300000000  0.5956664500000000  0.1023484400000000   0.0178164700000000  0.5956664500000000  0.3976515600000000   0.0178164700000000  0.4043335500000000  0.8976515600000000   0.9821835300000000  0.4043335500000000  0.6023484400000000   0.2010047200000000  0.9313020800000000  0.4394629900000000   0.7989952800000000  0.9313020800000000  0.0605370100000000   0.7989952800000000  0.0686979200000000  0.5605370100000000   0.2010047200000000  0.0686979200000000  0.9394629900000000   0.7977269600000000  0.6474853899999999  0.3254565900000000   0.7022730400000000  0.1474853900000000  0.1745434100000000   0.2022730400000000  0.3525146100000000  0.6745434100000001   0.2977269600000000  0.8525146100000001  0.8254565899999999   0.1183927200000000  0.7112018600000001  0.8199389300000000   0.8816072800000000  0.7112018600000001  0.6800610700000000   0.8816072800000000  0.2887981400000000  0.1800610700000000   0.1183927200000000  0.2887981400000000  0.3199389300000000   0.0890392500000000  0.9990867300000000  0.6404254899999999   0.4109607500000000  0.4990867300000000  0.8595745100000001   0.9109607500000000  0.0009132700000000  0.3595745100000000   0.5890392500000000  0.5009132700000001  0.1404254900000000   0.4821835300000000  0.0956664500000000  0.1023484400000000   0.5178164700000000  0.0956664500000000  0.3976515600000000   0.5178164700000000  0.9043335500000000  0.8976515600000000   0.4821835300000000  0.9043335500000000  0.6023484400000000   0.7010047200000000  0.4313020800000000  0.4394629900000000   0.2989952800000000  0.4313020800000000  0.0605370100000000   0.2989952800000000  0.5686979200000000  0.5605370100000000   0.7010047200000000  0.5686979200000000  0.9394629900000000   0.2977269600000000  0.1474853900000000  0.3254565900000000   0.2022730400000000  0.6474853899999999  0.1745434100000000   0.7022730400000000  0.8525146100000001  0.6745434100000001   0.7977269600000000  0.3525146100000000  0.8254565899999999   0.6183927200000000  0.2112018600000000  0.8199389300000000   0.3816072800000000  0.2112018600000000  0.6800610700000000   0.3816072800000000  0.7887981400000000  0.1800610700000000   0.6183927200000000  0.7887981400000000  0.3199389300000000   0.5890392500000000  0.4990867300000000  0.6404254899999999   0.9109607500000000  0.9990867300000000  0.8595745100000001   0.4109607500000000  0.5009132700000001  0.3595745100000000   0.0890392500000000  0.0009132700000000  0.1404254900000000   0.6819347099999999  0.5908173299999999  0.3079115500000000   0.8180652900000001  0.0908173300000000  0.1920884500000000   0.3180652900000000  0.4091826700000000  0.6920884500000000   0.1819347100000000  0.9091826700000000  0.8079115500000000   0.1819347100000000  0.0908173300000000  0.3079115500000000   0.3180652900000000  0.5908173299999999  0.1920884500000000   0.8180652900000001  0.9091826700000000  0.6920884500000000   0.6819347099999999  0.4091826700000000  0.8079115500000000   0.9639845900000000  0.2559115000000000  0.0357119800000000   0.0360154100000000  0.2559115000000000  0.4642880200000000   0.0360154100000000  0.7440884999999999  0.9642880200000000   0.9639845900000000  0.7440884999999999  0.5357119800000000   0.1407389300000000  0.6248662200000000  0.3348386900000000   0.8592610700000000  0.6248662200000000  0.1651613100000000   0.8592610700000000  0.3751337800000000  0.6651613100000000   0.1407389300000000  0.3751337800000000  0.8348386900000000   0.4639845900000000  0.7559115000000000  0.0357119800000000   0.5360154100000001  0.7559115000000000  0.4642880200000000   0.5360154100000001  0.2440885000000000  0.9642880200000000   0.4639845900000000  0.2440885000000000  0.5357119800000000   0.6407389299999999  0.1248662200000000  0.3348386900000000   0.3592610700000000  0.1248662200000000  0.1651613100000000   0.3592610700000000  0.8751337800000000  0.6651613100000000   0.6407389299999999  0.8751337800000000  0.8348386900000000vasp-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     2     3     2 0.000 0.000 0.000