# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47a688e1-bc94-41d7-8ee3-24072ff18872/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 Nd2(SO4)3 / C2/c (15) / materials id 29265](https://mdr.nims.go.jp/datasets/2bc2e8d6-b9d9-4ac4-a1bf-76fcf5860622)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 O S Nd   1.0    21.9764861399999987    0.0000000000000000   -0.0325253200000000     0.0000000000000000    6.6486524600000001    0.0000000000000000    -2.4169387400000000    0.0000000000000000    6.4826734100000003 O S Nd  48  12   8Direct   0.5560280000000000  0.0336037800000000  0.2559389000000000   0.9439720000000000  0.5336037800000000  0.2440611000000000   0.9439720000000000  0.4663962200000000  0.7440610999999999   0.5560280000000000  0.9663962200000000  0.7559389000000000   0.6478975400000000  0.5064535299999999  0.1643102500000000   0.8521024600000000  0.0064535300000000  0.3356897500000000   0.8521024600000000  0.9935464700000000  0.8356897500000000   0.6478975400000000  0.4935464700000000  0.6643102500000000   0.5240124800000000  0.2861938900000000  0.4399510000000000   0.9759875200000000  0.7861938900000001  0.0600490000000000   0.8469170699999999  0.6893137300000001  0.5040736200000000   0.6530829300000001  0.1893137300000000  0.9959263800000000   0.6530829300000001  0.8106862699999999  0.4959263800000000   0.8469170699999999  0.3106862700000000  0.0040736200000000   0.7519538000000000  0.6472377400000000  0.7151341600000001   0.7480462000000000  0.1472377400000000  0.7848658400000000   0.7480462000000000  0.8527622600000000  0.2848658400000000   0.7519538000000000  0.3527622600000000  0.2151341600000000   0.6762172399999999  0.8077205900000000  0.8541414100000000   0.8237827600000001  0.3077205900000000  0.6458585900000000   0.8237827600000001  0.6922794100000000  0.1458585900000000   0.6762172399999999  0.1922794100000000  0.3541414100000000   0.5240124800000000  0.7138061099999999  0.9399510000000000   0.9759875200000000  0.2138061100000000  0.5600490000000000   0.0560280000000000  0.5336037800000000  0.2559389000000000   0.4439720000000000  0.0336037800000000  0.2440611000000000   0.4439720000000000  0.9663962200000000  0.7440610999999999   0.0560280000000000  0.4663962200000000  0.7559389000000000   0.1478975400000000  0.0064535300000000  0.1643102500000000   0.3521024600000000  0.5064535299999999  0.3356897500000000   0.3521024600000000  0.4935464700000000  0.8356897500000000   0.1478975400000000  0.9935464700000000  0.6643102500000000   0.0240124800000000  0.7861938900000001  0.4399510000000000   0.4759875200000000  0.2861938900000000  0.0600490000000000   0.3469170700000000  0.1893137300000000  0.5040736200000000   0.1530829300000000  0.6893137300000001  0.9959263800000000   0.1530829300000000  0.3106862700000000  0.4959263800000000   0.3469170700000000  0.8106862699999999  0.0040736200000000   0.2519538000000000  0.1472377400000000  0.7151341600000001   0.2480462000000000  0.6472377400000000  0.7848658400000000   0.2480462000000000  0.3527622600000000  0.2848658400000000   0.2519538000000000  0.8527622600000000  0.2151341600000000   0.1762172400000000  0.3077205900000000  0.8541414100000000   0.3237827600000000  0.8077205900000000  0.6458585900000000   0.3237827600000000  0.1922794100000000  0.1458585900000000   0.1762172400000000  0.6922794100000000  0.3541414100000000   0.0240124800000000  0.2138061100000000  0.9399510000000000   0.4759875200000000  0.7138061099999999  0.5600490000000000   0.5000000000000000  0.1658909100000000  0.2500000000000000   0.5000000000000000  0.8341090900000000  0.7500000000000000   0.6838062000000000  0.3173238500000000  0.1853589200000000   0.8161938000000000  0.8173238500000000  0.3146410800000000   0.8161938000000000  0.1826761500000000  0.8146410800000000   0.6838062000000000  0.6826761500000000  0.6853589200000000   0.0000000000000000  0.6658909100000000  0.2500000000000000   0.0000000000000000  0.3341090900000000  0.7500000000000000   0.1838062000000000  0.8173238500000000  0.1853589200000000   0.3161938000000000  0.3173238500000000  0.3146410800000000   0.3161938000000000  0.6826761500000000  0.8146410800000000   0.1838062000000000  0.1826761500000000  0.6853589200000000   0.8682523799999999  0.3580022900000000  0.3714915400000000   0.6317476200000001  0.8580022899999999  0.1285084600000000   0.6317476200000001  0.1419977100000000  0.6285084599999999   0.8682523799999999  0.6419977100000001  0.8714915400000001   0.3682523800000000  0.8580022899999999  0.3714915400000000   0.1317476200000000  0.3580022900000000  0.1285084600000000   0.1317476200000000  0.6419977100000001  0.6285084599999999   0.3682523800000000  0.1419977100000000  0.8714915400000001vasp-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     1     3     3 0.000 0.000 0.000