# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73cc323e-e57d-4519-9404-373a825fc019/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 Nd2Te4O11 / C2/c (15) / materials id 5121](https://mdr.nims.go.jp/datasets/8bc84b14-8712-4d95-91bb-ced21cdf1c32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 O Te Nd   1.0    12.5316285100000009    0.0000000000000000   -0.1350435900000000     0.0000000000000000    5.2027657400000002    0.0000000000000000    -4.2945036800000000    0.0000000000000000   15.6475412800000004 O Te Nd  44  16   8Direct   0.0000000000000000  0.1366155400000000  0.2500000000000000   0.0000000000000000  0.8633844600000000  0.7500000000000000   0.3483762900000000  0.4417864600000000  0.3267977300000000   0.1516237100000000  0.9417864600000000  0.1732022700000000   0.6516237100000000  0.5582135400000000  0.6732022700000000   0.8483762900000000  0.0582135400000000  0.8267977300000000   0.9754060600000000  0.4116823500000000  0.3989334800000000   0.0245939400000000  0.4116823500000000  0.1010665200000000   0.0245939400000000  0.5883176500000000  0.6010665200000000   0.9754060600000000  0.5883176500000000  0.8989334800000000   0.0704046600000000  0.8817352700000000  0.4526796000000000   0.9295953400000000  0.8817352700000000  0.0473204000000000   0.7512272400000000  0.5684242300000000  0.8690550600000000   0.7487727600000000  0.0684242300000000  0.6309449400000000   0.2487727600000000  0.4315757700000000  0.1309449400000000   0.2512272400000000  0.9315757700000000  0.3690550600000000   0.2076511100000000  0.5411316900000001  0.9431913600000000   0.7923488900000000  0.5411316900000001  0.5568086400000001   0.7923488900000000  0.4588683100000000  0.0568086400000000   0.2076511100000000  0.4588683100000000  0.4431913600000000   0.0704046600000000  0.1182647300000000  0.9526796000000000   0.9295953400000000  0.1182647300000000  0.5473204000000000   0.5000000000000000  0.6366155400000000  0.2500000000000000   0.5000000000000000  0.3633844600000000  0.7500000000000000   0.8483762900000000  0.9417864600000000  0.3267977300000000   0.6516237100000000  0.4417864600000000  0.1732022700000000   0.1516237100000000  0.0582135400000000  0.6732022700000000   0.3483762900000000  0.5582135400000000  0.8267977300000000   0.4754060600000000  0.9116823500000000  0.3989334800000000   0.5245939399999999  0.9116823500000000  0.1010665200000000   0.5245939399999999  0.0883176500000000  0.6010665200000000   0.4754060600000000  0.0883176500000000  0.8989334800000000   0.5704046600000000  0.3817352700000000  0.4526796000000000   0.4295953400000000  0.3817352700000000  0.0473204000000000   0.2512272400000000  0.0684242300000000  0.8690550600000000   0.2487727600000000  0.5684242300000000  0.6309449400000000   0.7487727600000000  0.9315757700000000  0.1309449400000000   0.7512272400000000  0.4315757700000000  0.3690550600000000   0.7076511100000000  0.0411316900000000  0.9431913600000000   0.2923488900000000  0.0411316900000000  0.5568086400000001   0.2923488900000000  0.9588683099999999  0.0568086400000000   0.7076511100000000  0.9588683099999999  0.4431913600000000   0.5704046600000000  0.6182647299999999  0.9526796000000000   0.4295953400000000  0.6182647299999999  0.5473204000000000   0.1233286000000000  0.2738585900000000  0.2035439300000000   0.3766714000000000  0.7738585900000000  0.2964560700000000   0.8766714000000000  0.7261414100000000  0.7964560700000000   0.6233286000000000  0.2261414100000000  0.7035439299999999   0.1267734100000000  0.7166303100000000  0.3699370300000000   0.8732265900000000  0.7166303100000000  0.1300629700000000   0.8732265900000000  0.2833696900000000  0.6300629700000000   0.1267734100000000  0.2833696900000000  0.8699370300000000   0.6233286000000000  0.7738585900000000  0.2035439300000000   0.8766714000000000  0.2738585900000000  0.2964560700000000   0.3766714000000000  0.2261414100000000  0.7964560700000000   0.1233286000000000  0.7261414100000000  0.7035439299999999   0.6267734100000000  0.2166303100000000  0.3699370300000000   0.3732265900000000  0.2166303100000000  0.1300629700000000   0.3732265900000000  0.7833696900000000  0.6300629700000000   0.6267734100000000  0.7833696900000000  0.8699370300000000   0.1182223700000000  0.7444856000000000  0.0374880300000000   0.3817776300000000  0.2444856000000000  0.4625119700000000   0.8817776300000000  0.2555144000000000  0.9625119700000000   0.6182223700000000  0.7555144000000000  0.5374880300000000   0.6182223700000000  0.2444856000000000  0.0374880300000000   0.8817776300000000  0.7444856000000000  0.4625119700000000   0.3817776300000000  0.7555144000000000  0.9625119700000000   0.1182223700000000  0.2555144000000000  0.5374880300000000vasp-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     2     4     1 0.000 0.000 0.000