# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/199fc3b8-f255-496f-88eb-d6202f634114/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 Nd2Ti3(ClO4)2 / Pbcn (60) / materials id 559560](https://mdr.nims.go.jp/datasets/debb0ba7-3da8-440e-ac3b-cc94b2beb8f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</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 Nd Ti Cl O   1.0    14.7205339300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4827672300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0079076899999997 Nd Ti Cl O   8  12   8  32Direct   0.3380045500000000  0.3647034000000000  0.0224183100000000   0.6619954500000000  0.3647034000000000  0.4775816900000000   0.8380045500000000  0.8647034000000000  0.4775816900000000   0.1619954500000000  0.1352966000000000  0.5224183100000002   0.8380045500000000  0.1352966000000000  0.9775816899999999   0.6619954500000000  0.6352966000000000  0.9775816899999999   0.1619954500000000  0.8647034000000000  0.0224183100000000   0.3380045500000000  0.6352966000000000  0.5224183100000002   0.5000000000000000  0.0919935500000000  0.7500000000000000   0.8370157000000000  0.4217398300000000  0.8707086200000000   0.1629843000000000  0.5782601700000001  0.1292913800000000   0.3370157000000000  0.0782601700000000  0.1292913800000000   0.0000000000000000  0.4080064500000000  0.2500000000000000   0.6629843000000000  0.0782601700000000  0.3707086200000000   0.5000000000000000  0.9080064500000000  0.2500000000000000   0.8370157000000000  0.5782601700000001  0.3707086200000000   0.3370157000000000  0.9217398300000000  0.6292913800000000   0.1629843000000000  0.4217398300000000  0.6292913800000000   0.0000000000000000  0.5919935500000000  0.7500000000000000   0.6629843000000000  0.9217398300000000  0.8707086200000000   0.4240200100000000  0.6022696900000000  0.0179572800000000   0.9240200100000000  0.1022696900000000  0.4820427200000000   0.9240200100000000  0.8977303100000000  0.9820427200000000   0.5759799900000000  0.6022696900000000  0.4820427200000000   0.0759799900000000  0.1022696900000000  0.0179572800000000   0.0759799900000000  0.8977303100000000  0.5179572800000001   0.4240200100000000  0.3977303100000000  0.5179572800000001   0.5759799900000000  0.3977303100000000  0.9820427200000000   0.5766316200000000  0.0455648500000000  0.0629389800000000   0.9233683800000000  0.5455648500000000  0.0629389800000000   0.9183473400000000  0.6841817500000000  0.5737929600000000   0.4183473400000000  0.8158182500000000  0.4262070400000000   0.2387505500000000  0.4694870700000000  0.3297173700000000   0.4233683800000000  0.0455648500000000  0.4370610200000000   0.7215825700000000  0.7964961200000000  0.7476271600000000   0.9183473400000000  0.3158182500000000  0.0737929600000000   0.2215825700000000  0.7035038800000000  0.2523728400000000   0.7387505500000000  0.9694870700000000  0.1702826300000000   0.7784174300000000  0.7035038800000000  0.2476271600000000   0.2784174300000000  0.2035038800000000  0.2523728400000000   0.7612494500000000  0.4694870700000000  0.1702826300000000   0.2612494500000000  0.0305129300000000  0.8297173700000000   0.2215825700000000  0.2964961200000000  0.7523728400000000   0.0766316200000000  0.5455648500000000  0.4370610200000000   0.5766316200000000  0.9544351500000000  0.5629389800000000   0.4233683800000000  0.9544351500000000  0.9370610200000000   0.4183473400000000  0.1841817500000000  0.9262070400000000   0.7387505500000000  0.0305129300000000  0.6702826300000000   0.2387505500000000  0.5305129300000000  0.8297173700000000   0.9233683800000000  0.4544351500000000  0.5629389800000000   0.2784174300000000  0.7964961200000000  0.7523728400000000   0.0816526600000000  0.6841817500000000  0.9262070400000000   0.0816526600000000  0.3158182500000000  0.4262070400000000   0.7784174300000000  0.2964961200000000  0.7476271600000000   0.7612494500000000  0.5305129300000000  0.6702826300000000   0.0766316200000000  0.4544351500000000  0.9370610200000000   0.7215825700000000  0.2035038800000000  0.2476271600000000   0.2612494500000000  0.9694870700000000  0.3297173700000000   0.5816526600000000  0.1841817500000000  0.5737929600000000   0.5816526600000000  0.8158182500000000  0.0737929600000000vasp-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     1     2     4 0.000 0.000 0.000