# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b8e46d9-2ba4-4c4c-82e2-60c502bee5ec/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 La(ClO4)3 / R3c (161) / materials id 780362](https://mdr.nims.go.jp/datasets/8cd37906-4158-4671-8372-60d0a89e6bd9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  18</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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 La Cl O   1.0     8.4948765399999999    0.0000000000000000    0.0000000000000000    -4.2474382700000000    7.3567788700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.5388324699999991 La Cl O   6  18  72Direct   0.3333333300000000  0.6666666700000000  0.7261873400000001   0.6666666700000000  0.3333333300000000  0.8928540000000000   0.0000000000000000  0.0000000000000000  0.0595206700000000   0.3333333300000000  0.6666666700000000  0.2261873400000000   0.6666666700000000  0.3333333300000000  0.3928540000000000   0.0000000000000000  0.0000000000000000  0.5595206699999999   0.3557898100000000  0.9911606400000000  0.8335389000000000   0.0088393600000000  0.3646291800000000  0.8335389000000000   0.0224564800000000  0.6979625100000000  0.6668722300000001   0.6353708200000000  0.6442101900000000  0.8335389000000000   0.6755060200000000  0.9775435200000000  0.6668722300000001   0.3020374900000000  0.3244939800000000  0.6668722300000001   0.0224564800000000  0.3244939800000000  0.1668722300000000   0.6755060200000000  0.6979625100000000  0.1668722300000000   0.6891231500000000  0.0312958500000000  0.0002055700000000   0.3020374900000000  0.9775435200000000  0.1668722300000000   0.3421726900000000  0.3108768500000000  0.0002055700000000   0.9687041500000000  0.6578273100000001  0.0002055700000000   0.6891231500000000  0.6578273100000001  0.5002055700000000   0.3421726900000000  0.0312958500000000  0.5002055700000000   0.3557898100000000  0.3646291800000000  0.3335389000000000   0.9687041500000000  0.3108768500000000  0.5002055700000000   0.0088393600000000  0.6442101900000000  0.3335389000000000   0.6353708200000000  0.9911606400000000  0.3335389000000000   0.1492278400000000  0.2388287900000000  0.9870922200000000   0.7611712100000000  0.9103990500000000  0.9870922200000000   0.4081562800000000  0.9087398600000000  0.7915153699999999   0.1029125900000000  0.2682253500000000  0.8407983300000000   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0.5918437200000000  0.7915153699999999   0.7317746500000000  0.8346872300000000  0.8407983300000000   0.6744074900000000  0.8796107000000000  0.7147149300000000   0.2052032000000000  0.3255925100000000  0.7147149300000000   0.8158945100000000  0.5721621200000000  0.3204255600000000   0.4278378800000000  0.2437323900000000  0.3204255600000000   0.0748229500000000  0.2420731900000000  0.1248487100000000   0.7695792500000000  0.6015586900000001  0.1741316600000000   0.1203893000000000  0.3255925100000000  0.2147149300000000   0.4362459200000000  0.5013539000000000  0.0074650000000000   0.4081562800000000  0.4994164300000000  0.2915153700000000   0.7562676100000000  0.1841054900000000  0.3204255600000000   0.8319794300000000  0.2304207500000000  0.1741316600000000   0.4825611700000000  0.5770657200000000  0.1537588900000000   0.7579268100000001  0.8327497600000000  0.1248487100000000   0.6744074900000000  0.7947968000000000  0.2147149300000000   0.0945045500000000  0.5174388300000000  0.1537588900000000   0.0651079800000000  0.5637540800000000  0.0074650000000000   0.0912601400000000  0.5918437200000000  0.2915153700000000   0.5005835700000000  0.9087398600000000  0.2915153700000000   0.4986461000000000  0.9348920200000000  0.0074650000000000   0.4229342800000000  0.9054954500000000  0.1537588900000000   0.7870559699999999  0.1281301300000000  0.0480482600000000   0.2052032000000000  0.8796107000000000  0.2147149300000000   0.1672502400000000  0.9251770500000001  0.1248487100000000   0.3984413100000000  0.1680205700000000  0.1741316600000000   0.3410741600000000  0.2129440300000000  0.0480482600000000   0.8718698700000000  0.6589258400000000  0.0480482600000000   0.4825611700000000  0.9054954500000000  0.6537588900000000   0.0945045500000000  0.5770657200000000  0.6537588900000000   0.7414896200000001  0.5754065200000000  0.4581820400000000   0.4362459200000000  0.9348920200000000  0.5074650000000001   0.7870559699999999  0.6589258400000000  0.5480482600000001   0.1029125900000000  0.8346872300000000  0.3407983300000000   0.0748229500000000  0.8327497600000000  0.6248487100000000   0.4229342800000000  0.5174388300000000  0.6537588900000000   0.4986461000000000  0.5637540800000000  0.5074650000000001   0.1492278400000000  0.9103990500000000  0.4870922200000000   0.4245934800000000  0.1660831000000000  0.4581820400000000   0.3410741600000000  0.1281301300000000  0.5480482600000001   0.7611712100000000  0.8507721600000000  0.4870922200000000   0.7317746500000000  0.8970874100000000  0.3407983300000000   0.7579268100000001  0.9251770500000001  0.6248487100000000   0.1672502400000000  0.2420731900000000  0.6248487100000000   0.1653127700000000  0.2682253500000000  0.3407983300000000   0.0896009500000000  0.2388287900000000  0.4870922200000000   0.4537226300000000  0.4614634700000000  0.3813816000000000   0.8718698700000000  0.2129440300000000  0.5480482600000001   0.8339169000000000  0.2585103800000000  0.4581820400000000   0.0651079800000000  0.5013539000000000  0.5074650000000001   0.0077408200000000  0.5462773700000000  0.3813816000000000   0.5385365300000000  0.9922591800000000  0.3813816000000000vasp-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