# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08df3900-2651-4b08-9e63-0660921e60e7/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 Nd4Re2O11 / P4_2/n (86) / materials id 13758](https://mdr.nims.go.jp/datasets/f43829de-9b83-497c-a54d-622012f72770)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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 Nd Re   1.0    12.6432858699999997   -0.0000000100000000    0.0000000000000000     0.0000000100000000   12.6432858699999997   -0.0000000000000000     0.0000000000000000   -0.0000000000000000    5.5939912800000000 O Nd Re  44  16   8Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7042221600000000  0.5920717200000001  0.0566305100000000   0.9079282800000000  0.2042221600000000  0.5566305100000000   0.0920717200000000  0.7957778400000000  0.5566305100000000   0.2957778400000000  0.4079282800000000  0.0566305100000000   0.7957778400000000  0.9079282800000000  0.4433694900000000   0.5920717200000001  0.2957778400000000  0.9433694900000000   0.4079282800000000  0.7042221600000000  0.9433694900000000   0.2042221600000000  0.0920717200000000  0.4433694900000000   0.3980067700000000  0.0531212400000000  0.2597276800000000   0.4468787600000000  0.8980067700000000  0.7597276800000000   0.5531212400000001  0.1019932300000000  0.7597276800000000   0.6019932299999999  0.9468787600000000  0.2597276800000000   0.2067374900000000  0.6203735300000000  0.0385699600000000   0.1019932300000000  0.4468787600000000  0.2402723200000000   0.9468787600000000  0.3980067700000000  0.7402723200000000   0.8980067700000000  0.5531212400000001  0.2402723200000000   0.2932625100000000  0.8796264700000000  0.4614300400000000   0.6203735300000000  0.7932625100000000  0.9614300400000000   0.3796264700000000  0.2067374900000000  0.9614300400000000   0.7067374900000001  0.1203735300000000  0.4614300400000000   0.7802193600000000  0.9421184200000000  0.9556165900000000   0.5578815800000000  0.2802193600000000  0.4556165900000000   0.4421184200000000  0.7197806400000000  0.4556165900000000   0.2197806400000000  0.0578815800000000  0.9556165900000000   0.7197806400000000  0.5578815800000000  0.5443834100000000   0.9421184200000000  0.2197806400000000  0.0443834100000000   0.0578815800000000  0.7802193600000000  0.0443834100000000   0.2802193600000000  0.4421184200000000  0.5443834100000000   0.7509060700000000  0.1584007400000000  0.9471925400000000   0.3415992600000000  0.2509060700000000  0.4471925400000000   0.6584007400000000  0.7490939300000000  0.4471925400000000   0.2490939300000000  0.8415992600000000  0.9471925400000000   0.7490939300000000  0.3415992600000000  0.5528074599999999   0.1584007400000000  0.2490939300000000  0.0528074600000000   0.8415992600000000  0.7509060700000000  0.0528074600000000   0.2509060700000000  0.6584007400000000  0.5528074599999999   0.7932625100000000  0.3796264700000000  0.0385699600000000   0.1203735300000000  0.2932625100000000  0.5385699600000000   0.8796264700000000  0.7067374900000001  0.5385699600000000   0.0531212400000000  0.6019932299999999  0.7402723200000000   0.9347210600000000  0.8678809800000000  0.7519197700000000   0.6321190200000000  0.4347210600000000  0.2519197700000000   0.3678809800000000  0.5652789400000000  0.2519197700000000   0.0652789400000000  0.1321190200000000  0.7519197700000000   0.5652789400000000  0.6321190200000000  0.7480802300000000   0.8678809800000000  0.0652789400000000  0.2480802300000000   0.1321190200000000  0.9347210600000000  0.2480802300000000   0.4347210600000000  0.3678809800000000  0.7480802300000000   0.3613086600000000  0.0570575700000000  0.6787279300000000   0.4429424300000000  0.8613086599999999  0.1787279300000000   0.5570575700000000  0.1386913400000000  0.1787279300000000   0.6386913400000001  0.9429424300000000  0.6787279300000000   0.1386913400000000  0.4429424300000000  0.8212720700000000   0.0570575700000000  0.6386913400000001  0.3212720700000000   0.9429424300000000  0.3613086600000000  0.3212720700000000   0.8613086599999999  0.5570575700000000  0.8212720700000000   0.7741643300000001  0.6632023200000000  0.3195952200000000   0.8367976800000000  0.2741643300000000  0.8195952200000001   0.1632023200000000  0.7258356699999999  0.8195952200000001   0.2258356700000000  0.3367976800000000  0.3195952200000000   0.7258356699999999  0.8367976800000000  0.1804047800000000   0.6632023200000000  0.2258356700000000  0.6804047799999999   0.3367976800000000  0.7741643300000001  0.6804047799999999   0.2741643300000000  0.1632023200000000  0.1804047800000000vasp-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     2     4 0.000 0.000 0.000