# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e061cd10-7ce7-44e8-a59d-491e6dd7e7f1/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 Tm2Sb2O7 / P3_121 (152) / materials id 777990](https://mdr.nims.go.jp/datasets/06907542-6d5d-47f1-9b21-920e1c91e6dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  42</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 Tm Sb O   1.0     7.3959356500000002    0.0000000000000000    0.0000000000000000    -3.6979678200000001    6.4050681599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.1571802600000005 Tm Sb O  12  12  42Direct   0.0000000000000000  0.8354219300000000  0.6666666700000000   0.0000000000000000  0.8345856600000000  0.1666666700000000   0.1784860200000000  0.6828697400000000  0.0117561800000000   0.1645780700000000  0.1645780700000000  0.0000000000000000   0.5043837099999999  0.8215139800000000  0.6784228500000000   0.1654143400000000  0.1654143400000000  0.5000000000000000   0.3171302600000000  0.4956162900000000  0.3450895100000000   0.4956162900000000  0.3171302600000000  0.6549104900000000   0.6828697400000000  0.1784860200000000  0.9882438200000000   0.8215139800000000  0.5043837099999999  0.3215771500000000   0.8345856600000000  0.0000000000000000  0.8333333300000000   0.8354219300000000  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.3254898000000000  0.1666666700000000   0.0000000000000000  0.3088202700000000  0.6666666700000000   0.1670811100000000  0.6677076500000000  0.5009598199999998   0.5006265300000000  0.8329188900000000  0.1676264900000000   0.3322923500000000  0.4993734700000000  0.8342931600000000   0.3088202700000000  0.0000000000000000  0.3333333300000000   0.6745102000000001  0.6745102000000001  0.5000000000000000   0.3254898000000000  0.0000000000000000  0.8333333300000000   0.6911797300000000  0.6911797300000000  0.0000000000000000   0.4993734700000000  0.3322923500000000  0.1657068400000000   0.6677076500000000  0.1670811100000000  0.4990401800000000   0.8329188900000000  0.5006265300000000  0.8323735100000000   0.0183219500000000  0.8527136900000000  0.2842330000000000   0.9893061800000000  0.8029335399999999  0.8031784100000000   0.1050980600000000  0.6550626800000000  0.3930193700000000   0.0525972600000000  0.4390862700000000  0.8038091300000000   0.3260964300000000  0.9926149700000000  0.9570609000000000   0.2376606100000000  0.6934306299999999  0.6065901200000000   0.0073850300000000  0.3334814600000000  0.2903942300000000   0.1986206800000000  0.6847805900000000  0.1380871400000000   0.3864890100000000  0.9474027400000000  0.4704758000000000   0.4557700100000000  0.7623393900000000  0.2732567900000000   0.4861599100000000  0.8013793200000000  0.8047538100000000   0.3449373200000000  0.4500353900000000  0.7263527100000000   0.1472863100000000  0.1656082600000000  0.6175663300000001   0.3152194100000000  0.5138400900000000  0.4714204700000000   0.1970664600000000  0.1863726200000000  0.1365117500000000   0.1656082600000000  0.1472863100000000  0.3824336700000000   0.3065693700000000  0.5442299900000001  0.9399234500000000   0.1863726200000000  0.1970664600000000  0.8634882500000001   0.5499646100000000  0.8949019400000000  0.0596860400000000   0.5609137300000000  0.6135109900000000  0.1371424700000000   0.8136273800000000  0.0106938200000000  0.4698450800000000   0.6665185400000000  0.6739035700000000  0.6237275600000001   0.4500353900000000  0.3449373200000000  0.2736472900000000   0.6135109900000000  0.5609137300000000  0.8628575300000000   0.3334814600000000  0.0073850300000000  0.7096057700000000   0.8343917400000000  0.9816780500000000  0.9508996600000000   0.5442299900000001  0.3065693700000000  0.0600765500000000   0.6739035700000000  0.6665185400000000  0.3762724400000000   0.5138400900000000  0.3152194100000000  0.5285795300000000   0.4390862700000000  0.0525972600000000  0.1961908700000000   0.6934306299999999  0.2376606100000000  0.3934098800000000   0.6847805900000000  0.1986206800000000  0.8619128600000000   0.8949019400000000  0.5499646100000000  0.9403139600000000   0.9816780500000000  0.8343917400000000  0.0491003400000000   0.8013793200000000  0.4861599100000000  0.1952461900000000   0.0106938200000000  0.8136273800000000  0.5301549200000000   0.7623393900000000  0.4557700100000000  0.7267432100000000   0.6550626800000000  0.1050980600000000  0.6069806300000000   0.9474027400000000  0.3864890100000000  0.5295242000000000   0.8029335399999999  0.9893061800000000  0.1968215900000000   0.9926149700000000  0.3260964300000000  0.0429391000000000   0.8527136900000000  0.0183219500000000  0.7157670000000000vasp-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     3     1 0.000 0.000 0.000