# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d706feef-d5e2-4a45-83be-a3022be6ee0c/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 LiHo(PO3)4 / C2/c (15) / materials id 555366](https://mdr.nims.go.jp/datasets/994e9aa0-11f5-4148-80c5-7dd55307e5d0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</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 = 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 Ho P O   1.0    16.1968055500000006    0.0000000000000000   -0.0067892900000000     0.0000000000000000    7.0067759399999998    0.0000000000000000    -5.6027921899999997    0.0000000000000000    7.7147319799999998 Li Ho P O   4   4  16  48Direct   0.0000000000000000  0.7079138400000000  0.2500000000000000   0.0000000000000000  0.2920861600000000  0.7500000000000000   0.5000000000000000  0.2079138400000000  0.2500000000000000   0.5000000000000000  0.7920861600000000  0.7500000000000000   0.0000000000000000  0.2053441300000000  0.2500000000000000   0.0000000000000000  0.7946558699999999  0.7500000000000000   0.5000000000000000  0.7053441300000001  0.2500000000000000   0.5000000000000000  0.2946558700000000  0.7500000000000000   0.8636395700000000  0.4499996100000000  0.3845664600000000   0.1449544900000000  0.1462773500000000  0.6931917300000000   0.3550455100000000  0.6462773500000000  0.8068082700000000   0.6449544899999999  0.3537226500000000  0.1931917300000000   0.3636395700000000  0.0500003900000000  0.8845664600000001   0.1363604300000000  0.5500003900000000  0.6154335399999999   0.6363604300000000  0.9499996100000000  0.1154335400000000   0.8550455100000001  0.8537226500000000  0.3068082700000000   0.3636395700000000  0.9499996100000000  0.3845664600000000   0.6449544899999999  0.6462773500000000  0.6931917300000000   0.8550455100000001  0.1462773500000000  0.8068082700000000   0.1449544900000000  0.8537226500000000  0.1931917300000000   0.8636395700000000  0.5500003900000000  0.8845664600000001   0.6363604300000000  0.0500003900000000  0.6154335399999999   0.1363604300000000  0.4499996100000000  0.1154335400000000   0.3550455100000000  0.3537226500000000  0.3068082700000000   0.8451081400000000  0.6283134600000000  0.2650574600000000   0.0640289300000000  0.4992135100000000  0.9256903300000000   0.0687862700000000  0.9218306700000000  0.2229191000000000   0.3451081400000000  0.8716865400000000  0.7650574600000000   0.8880373800000000  0.2839477700000000  0.3163117400000000   0.8732187200000000  0.8841841900000000  0.4778741500000000   0.6267812800000000  0.3841841900000000  0.0221258500000000   0.3880373800000000  0.2160522300000000  0.8163117400000000   0.6119626200000000  0.7839477699999999  0.1836882600000000   0.9312137300000000  0.0781693300000000  0.7770809000000000   0.7548255000000000  0.4256044800000000  0.3505937900000000   0.6548918600000000  0.1283134600000000  0.2349425400000000   0.9359710700000000  0.4992135100000000  0.5743096700000000   0.9312137300000000  0.9218306700000000  0.2770809000000000   0.3732187200000000  0.6158158100000000  0.9778741500000000   0.1119626200000000  0.7160522300000001  0.6836882600000000   0.9359710700000000  0.5007864900000000  0.0743096700000000   0.2451745000000000  0.5743955199999999  0.6494062100000000   0.0687862700000000  0.0781693300000000  0.7229190999999999   0.7451745000000001  0.9256044800000000  0.1494062100000000   0.2548255000000000  0.0743955200000000  0.8505937900000000   0.0640289300000000  0.5007864900000000  0.4256903300000000   0.1267812800000000  0.1158158100000000  0.5221258500000000   0.1548918600000000  0.3716865400000000  0.7349425400000000   0.3451081400000000  0.1283134600000000  0.2650574600000000   0.5640289300000000  0.9992135100000000  0.9256903300000000   0.5687862699999999  0.4218306700000000  0.2229191000000000   0.8451081400000000  0.3716865400000000  0.7650574600000000   0.3880373800000000  0.7839477699999999  0.3163117400000000   0.3732187200000000  0.3841841900000000  0.4778741500000000   0.1267812800000000  0.8841841900000000  0.0221258500000000   0.8880373800000000  0.7160522300000001  0.8163117400000000   0.1119626200000000  0.2839477700000000  0.1836882600000000   0.4312137300000000  0.5781693299999999  0.7770809000000000   0.2548255000000000  0.9256044800000000  0.3505937900000000   0.1548918600000000  0.6283134600000000  0.2349425400000000   0.4359710700000000  0.9992135100000000  0.5743096700000000   0.4312137300000000  0.4218306700000000  0.2770809000000000   0.8732187200000000  0.1158158100000000  0.9778741500000000   0.6119626200000000  0.2160522300000000  0.6836882600000000   0.4359710700000000  0.0007864900000000  0.0743096700000000   0.7451745000000001  0.0743955200000000  0.6494062100000000   0.5687862699999999  0.5781693299999999  0.7229190999999999   0.2451745000000000  0.4256044800000000  0.1494062100000000   0.7548255000000000  0.5743955199999999  0.8505937900000000   0.5640289300000000  0.0007864900000000  0.4256903300000000   0.6267812800000000  0.6158158100000000  0.5221258500000000   0.6548918600000000  0.8716865400000000  0.7349425400000000vasp-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     3     3 0.000 0.000 0.000