# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa48be42-fd65-4d4c-93cf-17b55f5d6cbd/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 Cs3Nd(PS4)2 / P2_1/c (14) / materials id 572442](https://mdr.nims.go.jp/datasets/b92a6807-c1b7-40de-8429-6ee7447c9d1a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Cs Nd P S   1.0    15.2636213299999994    0.0000000000000000   -0.0109898500000000     0.0000000000000000    6.8811863600000001    0.0000000000000000   -12.7363565699999999    0.0000000000000000   15.2434764400000002 Cs Nd P S  12   4   8  32Direct   0.1546669300000000  0.7615453400000000  0.3803740300000000   0.0701675000000000  0.7571517300000000  0.1184572000000000   0.5847346700000000  0.7445168000000000  0.4739547400000000   0.4152653300000000  0.2554832000000000  0.5260452600000001   0.4152653300000000  0.2445168000000000  0.0260452600000000   0.8453330700000000  0.2615453400000000  0.1196259700000000   0.1546669300000000  0.7384546599999999  0.8803740300000000   0.5847346700000000  0.7554832000000000  0.9739547400000000   0.0701675000000000  0.7428482700000000  0.6184571999999999   0.9298325000000001  0.2571517300000000  0.3815428000000000   0.9298325000000001  0.2428482700000000  0.8815428000000000   0.8453330700000000  0.2384546600000000  0.6196259700000000   0.3512345100000000  0.2348568000000000  0.2296996300000000   0.6487654899999999  0.7348568000000000  0.2703003700000000   0.6487654899999999  0.7651432000000000  0.7703003700000000   0.3512345100000000  0.2651432000000000  0.7296996300000000   0.1936875800000000  0.2591220100000000  0.2793938200000000   0.6552401800000001  0.2232125900000000  0.8721066399999999   0.1936875800000000  0.2408779900000000  0.7793938200000000   0.3447598200000000  0.7767874100000001  0.1278933600000000   0.3447598200000000  0.7232125899999999  0.6278933600000001   0.8063124200000000  0.7591220100000000  0.2206061800000000   0.8063124200000000  0.7408779900000000  0.7206061800000000   0.6552401800000001  0.2767874100000000  0.3721066400000000   0.1110814200000000  0.2649335100000000  0.3273987500000000   0.5578621600000000  0.2499728500000000  0.9089721500000000   0.7507371500000000  0.0315483100000000  0.4061543600000000   0.2492628500000000  0.9684516900000000  0.5938456400000001   0.2943849500000000  0.0139098400000000  0.3206343800000000   0.2984808100000000  0.4956899500000000  0.3182738700000000   0.7623638600000000  0.5115980300000000  0.4303953800000000   0.5444361900000000  0.1598536700000000  0.7399411200000000   0.9034064400000000  0.7452999499999999  0.8545159000000000   0.0965935600000000  0.2547000500000000  0.1454841000000000   0.2376361400000000  0.0115980300000000  0.0696046200000000   0.0965935600000000  0.2452999500000000  0.6454841000000000   0.4421378400000000  0.7500271500000000  0.0910278500000000   0.5578621600000000  0.2500271500000000  0.4089721500000000   0.7623638600000000  0.9884019700000000  0.9303953800000000   0.7015191900000000  0.9956899500000000  0.1817261300000000   0.1110814200000000  0.2350664900000000  0.8273987500000000   0.2492628500000000  0.5315483100000000  0.0938456400000000   0.4421378400000000  0.7499728500000000  0.5910278500000000   0.2943849500000000  0.4860901600000000  0.8206343800000000   0.9034064400000000  0.7547000500000001  0.3545159000000000   0.2984808100000000  0.0043100500000000  0.8182738700000000   0.7507371500000000  0.4684516900000000  0.9061543600000000   0.8889185800000000  0.7649335100000000  0.1726012500000000   0.7056150500000000  0.5139098400000000  0.1793656200000000   0.5444361900000000  0.3401463300000000  0.2399411200000000   0.4555638100000000  0.8401463300000001  0.2600588800000000   0.7056150500000000  0.9860901600000000  0.6793656200000000   0.8889185800000000  0.7350664900000000  0.6726012500000000   0.4555638100000000  0.6598536699999999  0.7600588800000000   0.2376361400000000  0.4884019700000000  0.5696046200000000   0.7015191900000000  0.5043100500000000  0.6817261299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1 0.000 0.000 0.000