# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49c80e90-fda0-4d13-a975-2110ef040054/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 Na4UC3O11 / P-3c1 (165) / materials id 6046](https://mdr.nims.go.jp/datasets/d0701127-c62e-4728-8bfa-6a681423d458)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 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 C O Na U   1.0     9.3224757900000004    0.0000000000000000    0.0000000000000000    -4.6612378799999998    8.0735008599999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9674334899999995 C O Na U  12  44  16   4Direct   0.0767095300000000  0.7472437100000000  0.1281948300000000   0.6705341700000000  0.9232904700000000  0.1281948300000000   0.2527562900000000  0.3294658300000000  0.1281948300000000   0.9232904700000000  0.6705341700000000  0.3718051700000000   0.3294658300000000  0.2527562900000000  0.3718051700000000   0.7472437100000000  0.0767095300000000  0.3718051700000000   0.9232904700000000  0.2527562900000000  0.8718051700000000   0.3294658300000000  0.0767095300000000  0.8718051700000000   0.7472437100000000  0.6705341700000000  0.8718051700000000   0.0767095300000000  0.3294658300000000  0.6281948300000000   0.6705341700000000  0.7472437100000000  0.6281948300000000   0.2527562900000000  0.9232904700000000  0.6281948300000000   0.1437307300000000  0.3773175200000000  0.1422999900000000   0.2335867800000000  0.8562692700000000  0.1422999900000000   0.6226824799999999  0.7664132200000000  0.1422999900000000   0.8562692700000000  0.2335867800000000  0.3577000100000000   0.7664132200000000  0.6226824799999999  0.3577000100000000   0.3773175200000000  0.1437307300000000  0.3577000100000000   0.8562692700000000  0.6226824799999999  0.8577000100000001   0.7664132200000000  0.1437307300000000  0.8577000100000001   0.3773175200000000  0.2335867800000000  0.8577000100000001   0.1437307300000000  0.7664132200000000  0.6422999899999999   0.2335867800000000  0.3773175200000000  0.6422999899999999   0.6226824799999999  0.8562692700000000  0.6422999899999999   0.0478153500000000  0.5953635900000001  0.1189035800000000   0.5475482300000001  0.9521846500000000  0.1189035800000000   0.4046364100000000  0.4524517700000000  0.1189035800000000   0.9521846500000000  0.5475482300000001  0.3810964200000000   0.4524517700000000  0.4046364100000000  0.3810964200000000   0.5953635900000001  0.0478153500000000  0.3810964200000000   0.9521846500000000  0.4046364100000000  0.8810964200000000   0.4524517700000000  0.0478153500000000  0.8810964200000000   0.5953635900000001  0.5475482300000001  0.8810964200000000   0.0478153500000000  0.4524517700000000  0.6189035800000000   0.5475482300000001  0.5953635900000001  0.6189035800000000   0.4046364100000000  0.9521846500000000  0.6189035800000000   0.9647093600000000  0.7853929400000000  0.1230174300000000   0.8206835800000000  0.0352906400000000  0.1230174300000000   0.2146070600000000  0.1793164200000000  0.1230174300000000   0.0352906400000000  0.8206835800000000  0.3769825700000000   0.1793164200000000  0.2146070600000000  0.3769825700000000   0.7853929400000000  0.9647093600000000  0.3769825700000000   0.0352906400000000  0.2146070600000000  0.8769825700000000   0.1793164200000000  0.9647093600000000  0.8769825700000000   0.7853929400000000  0.8206835800000000  0.8769825700000000   0.9647093600000000  0.1793164200000000  0.6230174300000000   0.8206835800000000  0.7853929400000000  0.6230174300000000   0.2146070600000000  0.0352906400000000  0.6230174300000000   0.6666666700000000  0.3333333300000000  0.5135103000000000   0.3333333300000000  0.6666666700000000  0.9864897000000000   0.3333333300000000  0.6666666700000000  0.4864897000000000   0.6666666700000000  0.3333333300000000  0.0135103000000000   0.6666666700000000  0.3333333300000000  0.2276366600000000   0.3333333300000000  0.6666666700000000  0.2723633400000000   0.3333333300000000  0.6666666700000000  0.7723633400000001   0.6666666700000000  0.3333333300000000  0.7276366599999999   0.8702952300000000  0.3080154200000000  0.1249131200000000   0.4377202100000000  0.1297047700000000  0.1249131200000000   0.6919845800000000  0.5622797900000001  0.1249131200000000   0.1297047700000000  0.4377202100000000  0.3750868800000000   0.5622797900000001  0.6919845800000000  0.3750868800000000   0.3080154200000000  0.8702952300000000  0.3750868800000000   0.1297047700000000  0.6919845800000000  0.8750868800000000   0.5622797900000001  0.8702952300000000  0.8750868800000000   0.3080154200000000  0.4377202100000000  0.8750868800000000   0.8702952300000000  0.5622797900000001  0.6249131200000000   0.4377202100000000  0.3080154200000000  0.6249131200000000   0.6919845800000000  0.1297047700000000  0.6249131200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.3706411900000000   0.3333333300000000  0.6666666700000000  0.1293588100000000   0.3333333300000000  0.6666666700000000  0.6293588100000000   0.6666666700000000  0.3333333300000000  0.8706411900000000vasp-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     2     2     2 0.000 0.000 0.000