# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9db9019f-2dcf-48e6-b0ed-a5cf79ebba15/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 Dy2Sb2O7 / P3_121 (152) / materials id 769138](https://mdr.nims.go.jp/datasets/affe9892-16cb-4c7a-9989-f4ade516fad4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </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 Dy Sb O   1.0     7.4453967199999997    0.0000000000000000    0.0000000000000000    -3.7226983699999998    6.4479027000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.3427883600000001 Dy Sb O  12  12  42Direct   0.1760208000000000  0.0000000000000000  0.8333333300000000   0.1632930300000000  0.0000000000000000  0.3333333300000000   0.3164667700000000  0.8172530900000000  0.4881365200000000   0.8239792000000000  0.8239792000000000  0.5000000000000000   0.1827469100000000  0.4992136900000000  0.8214698600000000   0.8367069700000000  0.8367069700000000  0.0000000000000000   0.5007863100000001  0.6835332300000000  0.1548031900000000   0.6835332300000000  0.5007863100000001  0.8451968100000000   0.8172530900000000  0.3164667700000000  0.5118634799999999   0.4992136900000000  0.1827469100000000  0.1785301400000000   0.0000000000000000  0.1632930300000000  0.6666666700000000   0.0000000000000000  0.1760208000000000  0.1666666700000000   0.6718303400000001  0.0000000000000000  0.3333333300000000   0.6987056899999999  0.0000000000000000  0.8333333300000000   0.3331271800000000  0.8350958300000000  0.9989780800000000   0.1649041700000000  0.4980313500000000  0.3323114200000000   0.5019686500000000  0.6668728200000000  0.6656447500000000   0.0000000000000000  0.6987056899999999  0.1666666700000000   0.3281696600000000  0.3281696600000000  0.0000000000000000   0.0000000000000000  0.6718303400000001  0.6666666700000000   0.3012943100000000  0.3012943100000000  0.5000000000000000   0.6668728200000000  0.5019686500000000  0.3343552500000000   0.8350958300000000  0.3331271800000000  0.0010219200000000   0.4980313500000000  0.1649041700000000  0.6676885800000000   0.1483362600000000  0.9847605699999999  0.2150611100000000   0.1979609700000000  0.0047095100000000  0.6958344400000001   0.3429202600000000  0.8934249400000001  0.1063278500000000   0.5703782100000000  0.9508919800000000  0.6929096400000000   0.0061734800000000  0.6704579900000001  0.5439423900000000   0.3078917500000000  0.7712897800000000  0.8933607800000000   0.6642845100000000  0.9938265200000000  0.2106090600000000   0.3185839200000000  0.7985485900000000  0.3606412600000000   0.0491080200000000  0.6194862300000000  0.0262429700000000   0.2287102200000000  0.5366019600000000  0.2266941100000000   0.2014514100000000  0.5200353400000000  0.6939745900000001   0.5505046900000000  0.6570797400000000  0.7729945100000000   0.8364243099999999  0.8516637400000000  0.8817277800000000   0.4799646600000000  0.6814160800000000  0.0273079200000000   0.8067485599999999  0.8020390300000000  0.3625011100000000   0.8516637400000000  0.8364243099999999  0.1182722200000000   0.4633980400000000  0.6921082500000000  0.5600274500000000   0.8020390300000000  0.8067485599999999  0.6374988900000000   0.1065750600000000  0.4494953100000000  0.4396611800000000   0.3805137700000000  0.4296217900000000  0.3595763100000000   0.9952904900000000  0.1932514400000000  0.0291677800000000   0.3295420100000000  0.3357154900000000  0.8772757300000000   0.6570797400000000  0.5505046900000000  0.2270054900000000   0.4296217900000000  0.3805137700000000  0.6404236900000000   0.9938265200000000  0.6642845100000000  0.7893909400000000   0.0152394300000000  0.1635756900000000  0.5483944500000000   0.6921082500000000  0.4633980400000000  0.4399725500000000   0.3357154900000000  0.3295420100000000  0.1227242700000000   0.6814160800000000  0.4799646600000000  0.9726920800000000   0.9508919800000000  0.5703782100000000  0.3070903600000000   0.7712897800000000  0.3078917500000000  0.1066392200000000   0.7985485900000000  0.3185839200000000  0.6393587400000000   0.4494953100000000  0.1065750600000000  0.5603388200000000   0.1635756900000000  0.0152394300000000  0.4516055500000000   0.5200353400000000  0.2014514100000000  0.3060254100000000   0.1932514400000000  0.9952904900000000  0.9708322200000000   0.5366019600000000  0.2287102200000000  0.7733058900000001   0.8934249400000001  0.3429202600000000  0.8936721500000000   0.6194862300000000  0.0491080200000000  0.9737570300000000   0.0047095100000000  0.1979609700000000  0.3041655600000000   0.6704579900000001  0.0061734800000000  0.4560576100000000   0.9847605699999999  0.1483362600000000  0.7849388900000001vasp-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