# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f305a0b8-442f-4120-9bd5-8127781378cd/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 ThZrF8 / P2_1/c (14) / materials id 29063](https://mdr.nims.go.jp/datasets/8d849768-69bb-468d-939a-47d0d6051559)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   8</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 F Zr Th   1.0     8.2376575499999998    0.0000000000000000    0.0130633500000000     0.0000000000000000    8.5236079900000004    0.0000000000000000    -3.1198848699999999    0.0000000000000000   16.0874377300000013 F Zr Th  64   8   8Direct   0.0797262400000000  0.2787815400000000  0.0745070800000000   0.9202737599999999  0.7787815400000000  0.4254929200000000   0.9202737599999999  0.7212184600000000  0.9254929199999999   0.0797262400000000  0.2212184600000000  0.5745070800000001   0.5429559200000000  0.2064206900000000  0.8528447700000000   0.4570440800000000  0.7064206900000001  0.6471552300000001   0.4570440800000000  0.7935793100000000  0.1471552300000000   0.5429559200000000  0.2935793100000000  0.3528447700000000   0.9565541600000000  0.4096146900000000  0.9035609700000000   0.0434458400000000  0.9096146899999999  0.5964390300000000   0.0434458400000000  0.5903853100000001  0.0964390300000000   0.9565541600000000  0.0903853100000000  0.4035609700000000   0.5455057700000000  0.3657670900000000  0.0902026300000000   0.4544942300000000  0.8657670900000000  0.4097973700000000   0.4544942300000000  0.6342329099999999  0.9097973699999999   0.5455057700000000  0.1342329100000000  0.5902026300000001   0.7566348700000000  0.1243260400000000  0.7481682700000001   0.2433651300000000  0.6243260400000000  0.7518317300000000   0.2433651300000000  0.8756739600000000  0.2518317300000000   0.7566348700000000  0.3756739600000000  0.2481682700000000   0.3461292600000000  0.2870811100000000  0.2006536900000000   0.6538707400000000  0.7870811100000000  0.2993463100000000   0.6538707400000000  0.7129188900000001  0.7993463100000000   0.3461292600000000  0.2129188900000000  0.7006536900000000   0.3380084900000000  0.1327346100000000  0.9680174000000000   0.6619915100000000  0.6327346100000000  0.5319826000000001   0.6619915100000000  0.8672653900000000  0.0319826000000000   0.3380084900000000  0.3672653900000000  0.4680174000000000   0.0288501200000000  0.1340850200000000  0.8747951800000000   0.9711498800000000  0.6340850200000000  0.6252048200000000   0.9711498800000000  0.8659149800000000  0.1252048200000000   0.0288501200000000  0.3659149800000000  0.3747951800000000   0.2919725600000000  0.9092089500000000  0.7122368500000000   0.7080274400000000  0.4092089500000000  0.7877631500000000   0.7080274400000000  0.0907910500000000  0.2877631500000000   0.2919725600000000  0.5907910500000000  0.2122368500000000   0.7685603700000000  0.2580226300000000  0.9846803800000000   0.2314396300000000  0.7580226300000000  0.5153196200000000   0.2314396300000000  0.7419773700000001  0.0153196200000000   0.7685603700000000  0.2419773700000000  0.4846803800000000   0.4800073600000000  0.9131700000000000  0.8758941900000000   0.5199926400000000  0.4131700000000000  0.6241058100000000   0.5199926400000000  0.0868300000000000  0.1241058100000000   0.4800073600000000  0.5868300000000000  0.3758941900000000   0.7751910000000000  0.9868783900000000  0.9012660700000000   0.2248090000000000  0.4868783900000000  0.5987339300000001   0.2248090000000000  0.0131216100000000  0.0987339300000000   0.7751910000000000  0.5131216100000000  0.4012660700000000   0.9510747900000001  0.6116235900000000  0.7790713300000001   0.0489252100000000  0.1116235900000000  0.7209286699999999   0.0489252100000000  0.3883764100000000  0.2209286700000000   0.9510747900000001  0.8883764100000000  0.2790713300000000   0.1634224200000000  0.8568910300000000  0.8525764000000000   0.8365775799999999  0.3568910300000000  0.6474236000000000   0.8365775799999999  0.1431089700000000  0.1474236000000000   0.1634224200000000  0.6431089700000000  0.3525764000000000   0.2721843500000000  0.4289779600000000  0.0023888400000000   0.7278156499999999  0.9289779600000000  0.4976111600000000   0.7278156499999999  0.5710220400000000  0.9976111600000001   0.2721843500000000  0.0710220400000000  0.5023888399999998   0.2344471600000000  0.3592472800000000  0.8366355100000000   0.7655528400000000  0.8592472799999999  0.6633644900000000   0.7655528400000000  0.6407527200000001  0.1633644900000000   0.2344471600000000  0.1407527200000000  0.3366355100000000   0.7959953900000000  0.2234156500000000  0.8637116000000000   0.2040046100000000  0.7234156500000000  0.6362884000000000   0.2040046100000000  0.7765843500000000  0.1362884000000000   0.7959953900000000  0.2765843500000000  0.3637116000000000   0.3248963700000000  0.2349455500000000  0.0787412200000000   0.6751036300000000  0.7349455499999999  0.4212587800000000   0.6751036300000000  0.7650544500000001  0.9212587800000001   0.3248963700000000  0.2650544500000000  0.5787412199999999   0.2787617700000000  0.0929808600000000  0.8220636800000000   0.7212382300000000  0.5929808599999999  0.6779363199999999   0.7212382300000000  0.9070191400000001  0.1779363200000000   0.2787617700000000  0.4070191400000000  0.3220636800000000   0.1660717900000000  0.5970965100000001  0.8890391700000000   0.8339282100000001  0.0970965100000000  0.6109608300000000   0.8339282100000001  0.4029034900000000  0.1109608300000000   0.1660717900000000  0.9029034900000000  0.3890391700000000vasp-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     1 0.000 0.000 0.000