# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32220941-ef0e-4b60-8b63-f046c11cf2f3/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 Th4P6O23 / Pmc2_1 (26) / materials id 757224](https://mdr.nims.go.jp/datasets/c5f35e10-0e80-4e16-b1bc-644ade53a83f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  92</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 Th P O   1.0     7.0793029599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4422946700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8645975999999997 Th P O   8  12  46Direct   0.0000000000000000  0.4898654000000000  0.9158036300000000   0.5000000000000000  0.0228237800000000  0.8160961400000000   0.0000000000000000  0.0194208300000000  0.6856585800000000   0.5000000000000000  0.4895454800000000  0.5878750300000000   0.0000000000000000  0.5101346000000000  0.4158036300000000   0.5000000000000000  0.9771762200000000  0.3160961400000000   0.0000000000000000  0.9805791700000001  0.1856585800000000   0.5000000000000000  0.5104545200000000  0.0878750300000000   0.0000000000000000  0.1249107800000000  0.9174283200000000   0.5000000000000000  0.3766133100000000  0.8656609399999999   0.2112264800000000  0.7241269800000000  0.7413577800000000   0.7887735200000000  0.7241269800000000  0.7413577800000000   0.0000000000000000  0.3728836500000000  0.6374538500000000   0.5000000000000000  0.1258456900000000  0.5833048900000000   0.0000000000000000  0.8750892200000000  0.4174283200000000   0.5000000000000000  0.6233866900000000  0.3656609400000000   0.7887735200000000  0.2758730200000000  0.2413577800000000   0.2112264800000000  0.2758730200000000  0.2413577800000000   0.0000000000000000  0.6271163500000000  0.1374538500000000   0.5000000000000000  0.8741543100000000  0.0833048900000000   0.5000000000000000  0.9460939000000000  0.9790709600000000   0.0000000000000000  0.2681450200000000  0.9366132100000000   0.6698357300000000  0.4257953400000000  0.9313124600000000   0.3301642700000000  0.4257953400000000  0.9313124600000000   0.5000000000000000  0.2307085800000000  0.8597905200000000   0.1685844600000000  0.0806240400000000  0.8474944200000000   0.8314155400000001  0.0806240400000000  0.8474944200000000   0.8076661199999999  0.6528153100000000  0.8428726800000000   0.1923338800000000  0.6528153100000000  0.8428726800000000   0.5000000000000000  0.4332076600000000  0.7565272300000000   0.2821787700000000  0.8628575100000000  0.7548669200000000   0.7178212300000000  0.8628575100000000  0.7548669200000000   0.0000000000000000  0.4324684200000000  0.7458060600000000   0.0000000000000000  0.7590675200000000  0.6973203100000001   0.6930861600000000  0.6529934200000000  0.6544279800000000   0.3069138400000000  0.6529934200000000  0.6544279800000000   0.6707141599999999  0.0818325300000000  0.6521409400000000   0.3292858400000000  0.0818325300000000  0.6521409400000000   0.0000000000000000  0.2267153100000000  0.6463545200000000   0.8306990400000001  0.4207997700000000  0.5709953900000000   0.1693009600000000  0.4207997700000000  0.5709953900000000   0.5000000000000000  0.2694952800000000  0.5656648500000000   0.0000000000000000  0.9494971500000000  0.5209358800000000   0.5000000000000000  0.0539061000000000  0.4790709600000000   0.0000000000000000  0.7318549800000000  0.4366132100000000   0.6698357300000000  0.5742046599999999  0.4313124600000000   0.3301642700000000  0.5742046599999999  0.4313124600000000   0.5000000000000000  0.7692914200000001  0.3597905200000000   0.1685844600000000  0.9193759600000000  0.3474944200000000   0.8314155400000001  0.9193759600000000  0.3474944200000000   0.1923338800000000  0.3471846900000000  0.3428726800000000   0.8076661199999999  0.3471846900000000  0.3428726800000000   0.5000000000000000  0.5667923400000000  0.2565272300000000   0.7178212300000000  0.1371424900000000  0.2548669200000000   0.2821787700000000  0.1371424900000000  0.2548669200000000   0.0000000000000000  0.5675315800000000  0.2458060600000000   0.0000000000000000  0.2409324800000000  0.1973203100000000   0.6930861600000000  0.3470065800000000  0.1544279800000000   0.3069138400000000  0.3470065800000000  0.1544279800000000   0.6707141599999999  0.9181674700000000  0.1521409400000000   0.3292858400000000  0.9181674700000000  0.1521409400000000   0.0000000000000000  0.7732846900000000  0.1463545200000000   0.1693009600000000  0.5792002300000000  0.0709953900000000   0.8306990400000001  0.5792002300000000  0.0709953900000000   0.5000000000000000  0.7305047200000000  0.0656648500000000   0.0000000000000000  0.0505028500000000  0.0209358800000000vasp-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     3     2     2 0.000 0.000 0.000