# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2e7d4d4-70ef-49fc-b9a6-95943e6a14c9/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 Lu2Sb2O7 / P3_121 (152) / materials id 772486](https://mdr.nims.go.jp/datasets/b510e118-885f-432e-bf1c-355be3c3fddc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_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 Lu Sb O   1.0     7.3733467099999999    0.0000000000000000    0.0000000000000000    -3.6866733400000000    6.3855055600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0485883800000018 Lu Sb O  12  12  42Direct   0.0000000000000000  0.8502190000000001  0.6666666700000000   0.0000000000000000  0.8311364800000001  0.1666666700000000   0.1731447700000000  0.6812105399999999  0.0113152500000000   0.1497810000000000  0.1497810000000000  0.0000000000000000   0.5080657600000000  0.8268552300000001  0.6779819200000000   0.1688635200000000  0.1688635200000000  0.5000000000000000   0.3187894600000000  0.4919342400000000  0.3446485800000000   0.4919342400000000  0.3187894600000000  0.6553514200000000   0.6812105399999999  0.1731447700000000  0.9886847500000000   0.8268552300000001  0.5080657600000000  0.3220180800000000   0.8311364800000001  0.0000000000000000  0.8333333300000000   0.8502190000000001  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.3213222700000000  0.1666666700000000   0.0000000000000000  0.3183093600000000  0.6666666700000000   0.1708122700000000  0.6695115400000000  0.5005280400000001   0.4986992700000000  0.8291877300000000  0.1671947000000000   0.3304884600000000  0.5013007300000001  0.8338613699999999   0.3183093600000000  0.0000000000000000  0.3333333300000000   0.6786777300000000  0.6786777300000000  0.5000000000000000   0.3213222700000000  0.0000000000000000  0.8333333300000000   0.6816906400000000  0.6816906400000000  0.0000000000000000   0.5013007300000001  0.3304884600000000  0.1661386300000000   0.6695115400000000  0.1708122700000000  0.4994719600000000   0.8291877300000000  0.4986992700000000  0.8328053000000000   0.0249443700000000  0.8548056700000000  0.2835143800000000   0.9822541600000000  0.8026035200000000  0.8025081199999999   0.1062462300000000  0.6562465700000000  0.3924489900000000   0.0554176100000000  0.4502489700000000  0.8014961300000000   0.3211741500000000  0.9916639600000000  0.9580768500000000   0.2502615600000000  0.6928916500000000  0.6051803000000000   0.0083360400000000  0.3295101900000000  0.2914101900000000   0.1962724300000000  0.6866557900000000  0.1365676700000000   0.3948313600000000  0.9445823900000000  0.4681628000000000   0.4426300900000000  0.7497384400000000  0.2718469600000000   0.4903833500000000  0.8037275699999999  0.8032343300000000   0.3437534300000000  0.4499996700000000  0.7257823299999999   0.1451943300000000  0.1701387100000000  0.6168477100000000   0.3133442100000000  0.5096166500000000  0.4699010000000000   0.1973964800000000  0.1796506300000000  0.1358414600000000   0.1701387100000000  0.1451943300000000  0.3831522900000000   0.3071083500000000  0.5573699100000000  0.9385136300000000   0.1796506300000000  0.1973964800000000  0.8641585400000000   0.5500003300000000  0.8937537700000000  0.0591156600000000   0.5497510299999999  0.6051686400000000  0.1348294600000000   0.8203493700000000  0.0177458400000000  0.4691747900000000   0.6704898100000001  0.6788258500000000  0.6247435200000000   0.4499996700000000  0.3437534300000000  0.2742176700000000   0.6051686400000000  0.5497510299999999  0.8651705400000000   0.3295101900000000  0.0083360400000000  0.7085898100000000   0.8298612900000000  0.9750556300000000  0.9501810400000000   0.5573699100000000  0.3071083500000000  0.0614863700000000   0.6788258500000000  0.6704898100000001  0.3752564800000000   0.5096166500000000  0.3133442100000000  0.5300990000000000   0.4502489700000000  0.0554176100000000  0.1985038700000000   0.6928916500000000  0.2502615600000000  0.3948197000000000   0.6866557900000000  0.1962724300000000  0.8634323300000000   0.8937537700000000  0.5500003300000000  0.9408843400000000   0.9750556300000000  0.8298612900000000  0.0498189600000000   0.8037275699999999  0.4903833500000000  0.1967656700000000   0.0177458400000000  0.8203493700000000  0.5308252099999999   0.7497384400000000  0.4426300900000000  0.7281530400000000   0.6562465700000000  0.1062462300000000  0.6075510100000000   0.9445823900000000  0.3948313600000000  0.5318372000000000   0.8026035200000000  0.9822541600000000  0.1974918800000000   0.9916639600000000  0.3211741500000000  0.0419231500000000   0.8548056700000000  0.0249443700000000  0.7164856200000000vasp-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