# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30a561d1-7e52-4aa6-8580-764cb8c599d9/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 Ca3SiO5 / R3m (160) / materials id 558273](https://mdr.nims.go.jp/datasets/d7af3721-25a1-442e-bcd2-47be67e75524)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   9</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  45</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     7.0910084600000003    0.0000000000000000    0.0000000000000000    -3.5455042300000001    6.1409934599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.0615237700000009 Ca Si O  27   9  45Direct   0.9992626999999999  0.4996313500000000  0.0017813500000000   0.5003686500000000  0.0007373000000000  0.0017813500000000   0.1831829900000000  0.3663660000000000  0.1119764700000000   0.4835321600000000  0.5164678400000000  0.2240639900000000   0.0329356800000000  0.5164678400000000  0.2240639900000000   0.4835321600000000  0.9670643200000000  0.2240639900000000   0.1831829900000000  0.8168170100000001  0.1119764700000000   0.6336340000000000  0.8168170100000001  0.1119764700000000   0.5003686500000000  0.4996313500000000  0.0017813500000000   0.6659293700000000  0.8329646800000000  0.3351146800000000   0.1670353200000000  0.3340706300000000  0.3351146800000000   0.8498496600000001  0.6996993300000001  0.4453098100000000   0.1501988200000000  0.8498011800000000  0.5573973200000000   0.6996023499999999  0.8498011800000000  0.5573973200000000   0.1501988200000000  0.3003976500000000  0.5573973200000000   0.8498496600000001  0.1501503400000000  0.4453098100000000   0.3003006700000000  0.1501503400000000  0.4453098100000000   0.1670353200000000  0.8329646800000000  0.3351146800000000   0.3325960400000000  0.1662980200000000  0.6684480100000000   0.8337019800000001  0.6674039600000000  0.6684480100000000   0.5165163300000000  0.0330326700000000  0.7786431400000000   0.8168654900000000  0.1831345100000000  0.8907306600000000   0.3662690100000000  0.1831345100000000  0.8907306600000000   0.8168654900000000  0.6337309900000000  0.8907306600000000   0.5165163300000000  0.4834836700000000  0.7786431400000000   0.9669673300000000  0.4834836700000000  0.7786431400000000   0.8337019800000001  0.1662980200000000  0.6684480100000000   0.0000000000000000  0.0000000000000000  0.2214214500000000   0.0000000000000000  0.0000000000000000  0.0074867600000000   0.6666666700000000  0.3333333300000000  0.1197367800000000   0.6666666700000000  0.3333333300000000  0.5547547800000000   0.6666666700000000  0.3333333300000000  0.3408200900000000   0.3333333300000000  0.6666666700000000  0.4530701100000000   0.3333333300000000  0.6666666700000000  0.8880881200000000   0.3333333300000000  0.6666666700000000  0.6741534200000000   0.0000000000000000  0.0000000000000000  0.7864034500000000   0.0000000000000000  0.0000000000000000  0.0738060800000000   0.5416168200000000  0.0832336300000000  0.0964986400000000   0.7466918400000000  0.8733459100000001  0.2009123000000000   0.0000000000000000  0.0000000000000000  0.2864661600000000   0.1266540900000000  0.8733459100000001  0.2009123000000000   0.9167663699999999  0.4583831800000000  0.0964986400000000   0.5404268000000000  0.0808536100000000  0.3184838600000000   0.6666666700000000  0.3333333300000000  0.1861990900000000   0.1266540900000000  0.2533081600000000  0.2009123000000000   0.5404268000000000  0.4595732000000000  0.3184838600000000   0.3333333300000000  0.6666666700000000  0.1669574400000000   0.9191463900000000  0.4595732000000000  0.3184838600000000   0.3333333300000000  0.6666666700000000  0.0531399900000000   0.3333333300000000  0.6666666700000000  0.2823030600000000   0.5416168200000000  0.4583831800000000  0.0964986400000000   0.6666666700000000  0.3333333300000000  0.4071394200000000   0.2082834900000000  0.4165669700000000  0.4298319700000000   0.4133585100000000  0.2066792500000000  0.5342456400000000   0.6666666700000000  0.3333333300000000  0.6197994900000000   0.7933207500000000  0.2066792500000000  0.5342456400000000   0.5834330300000000  0.7917165100000000  0.4298319700000000   0.2070934700000000  0.4141869500000000  0.6518171900000000   0.3333333300000000  0.6666666700000000  0.5195324200000000   0.7933207500000000  0.5866414900000000  0.5342456400000000   0.2070934700000000  0.7929065300000000  0.6518171900000000   0.0000000000000000  0.0000000000000000  0.5002907700000000   0.5858130500000001  0.7929065300000000  0.6518171900000000   0.0000000000000000  0.0000000000000000  0.3864733200000000   0.0000000000000000  0.0000000000000000  0.6156363899999999   0.2082834900000000  0.7917165100000000  0.4298319700000000   0.3333333300000000  0.6666666700000000  0.7404727500000000   0.8749501500000000  0.7499003000000000  0.7631653100000000   0.0800251700000000  0.5400125800000000  0.8675789700000001   0.3333333300000000  0.6666666700000000  0.9531328300000000   0.4599874200000000  0.5400125800000000  0.8675789700000001   0.2500997000000000  0.1250498500000000  0.7631653100000000   0.8737601300000000  0.7475202800000000  0.9851505300000000   0.0000000000000000  0.0000000000000000  0.8528657500000000   0.4599874200000000  0.9199748300000000  0.8675789700000001   0.8737601300000000  0.1262398700000000  0.9851505300000000   0.6666666700000000  0.3333333300000000  0.8336241000000000   0.2524797200000000  0.1262398700000000  0.9851505300000000   0.6666666700000000  0.3333333300000000  0.7198066500000000   0.6666666700000000  0.3333333300000000  0.9489697300000000   0.8749501500000000  0.1250498500000000  0.7631653100000000vasp-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     3     3     1 0.000 0.000 0.000