# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a00b005-875e-403a-b9ff-0e505a58cfd1/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 NaInAs2O7 / C2/c (15) / materials id 559710](https://mdr.nims.go.jp/datasets/30ab6b7a-df72-4b25-bb98-99fad646a919)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  56</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 Na In As O   1.0    10.3119339799999992    0.0000000000000000    0.0042437300000000     0.0000000000000000    8.7345427000000004    0.0000000000000000    -4.7574789600000003    0.0000000000000000   13.1523523900000008 Na In As O   8   8  16  56Direct   0.5976131000000000  0.6410897900000000  0.1224340100000000   0.9023869000000000  0.8589102100000000  0.8775659900000000   0.4023869000000000  0.6410897900000000  0.3775659900000000   0.0976131000000000  0.8589102100000000  0.6224340100000000   0.0976131000000000  0.1410897900000000  0.1224340100000000   0.4023869000000000  0.3589102100000000  0.8775659900000000   0.9023869000000000  0.1410897900000000  0.3775659900000000   0.5976131000000000  0.3589102100000000  0.6224340100000000   0.8629439100000000  0.2652539000000000  0.8608098100000000   0.8629439100000000  0.7347461000000000  0.3608098100000000   0.6370560900000000  0.7652539000000000  0.6391901900000000   0.6370560900000000  0.2347461000000000  0.1391901900000000   0.3629439100000000  0.7652539000000000  0.8608098100000000   0.3629439100000000  0.2347461000000000  0.3608098100000000   0.1370560900000000  0.2652539000000000  0.6391901900000000   0.1370560900000000  0.7347461000000000  0.1391901900000000   0.8760609800000000  0.5422188600000000  0.5757107400000000   0.3760609800000000  0.9577811400000000  0.0757107400000000   0.1239390200000000  0.5422188600000000  0.9242892600000000   0.6687641100000000  0.4232533500000000  0.3646219100000000   0.8312358900000000  0.0767466500000000  0.6353780900000000   0.6687641100000000  0.5767466500000000  0.8646219100000000   0.8312358900000000  0.9232533500000000  0.1353780900000000   0.6239390200000000  0.9577811400000000  0.4242892600000000   0.3760609800000000  0.0422188600000000  0.5757107400000000   0.8760609800000000  0.4577811400000000  0.0757107400000000   0.6239390200000000  0.0422188600000000  0.9242892600000000   0.1687641100000000  0.9232533500000000  0.3646219100000000   0.3312358900000000  0.5767466500000000  0.6353780900000000   0.1687641100000000  0.0767466500000000  0.8646219100000000   0.3312358900000000  0.4232533500000000  0.1353780900000000   0.1239390200000000  0.4577811400000000  0.4242892600000000   0.0231414200000000  0.9087193500000000  0.3932383700000000   0.6957863600000000  0.2724700500000000  0.3001255900000000   0.4768585800000000  0.5912806500000001  0.6067616300000001   0.4079818700000000  0.7954628000000000  0.0220287800000000   0.8042136400000000  0.2275299500000000  0.6998744100000001   0.8244616100000000  0.0974411500000000  0.1844564800000000   0.7448644300000000  0.9348063300000000  0.3704912600000000   0.6957863600000000  0.7275299500000000  0.8001255899999999   0.8080536400000000  0.5990617000000000  0.9794186300000000   0.0920181300000000  0.7045372000000000  0.9779712200000000   0.6755383900000000  0.4025588500000000  0.8155435200000000   0.6919463600000000  0.0990617000000000  0.5205813699999999   0.6919463600000000  0.9009383000000000  0.0205813700000000   0.5231414200000000  0.5912806500000001  0.8932383699999999   0.5920181300000000  0.7954628000000000  0.4779712200000000   0.2551355700000000  0.9348063300000000  0.1295087400000000   0.7551355700000000  0.5651936700000000  0.6295087400000000   0.0223972200000000  0.4633285200000000  0.6498647600000000   0.5223972200000000  0.0366714800000000  0.1498647600000000   0.8042136400000000  0.7724700500000000  0.1998744100000000   0.6755383900000000  0.5974411500000000  0.3155435200000000   0.8244616100000000  0.9025588500000000  0.6844564799999999   0.8080536400000000  0.4009383000000000  0.4794186300000000   0.2448644300000000  0.5651936700000000  0.8704912600000000   0.9776027800000000  0.4633285200000000  0.8501352400000000   0.9079818700000000  0.7045372000000000  0.5220287800000001   0.4776027800000000  0.0366714800000000  0.3501352400000000   0.9768585800000000  0.9087193500000000  0.1067616300000000   0.5231414200000000  0.4087193500000000  0.3932383700000000   0.1957863600000000  0.7724700500000000  0.3001255900000000   0.9768585800000000  0.0912806500000000  0.6067616300000001   0.9079818700000000  0.2954628000000000  0.0220287800000000   0.3042136400000000  0.7275299500000000  0.6998744100000001   0.3244616100000000  0.5974411500000000  0.1844564800000000   0.2448644300000000  0.4348063300000000  0.3704912600000000   0.1957863600000000  0.2275299500000000  0.8001255899999999   0.3080536400000000  0.0990617000000000  0.9794186300000000   0.5920181300000000  0.2045372000000000  0.9779712200000000   0.1755383900000000  0.9025588500000000  0.8155435200000000   0.1919463600000000  0.5990617000000000  0.5205813699999999   0.1919463600000000  0.4009383000000000  0.0205813700000000   0.0231414200000000  0.0912806500000000  0.8932383699999999   0.0920181300000000  0.2954628000000000  0.4779712200000000   0.7551355700000000  0.4348063300000000  0.1295087400000000   0.2551355700000000  0.0651936700000000  0.6295087400000000   0.5223972200000000  0.9633285200000000  0.6498647600000000   0.0223972200000000  0.5366714800000000  0.1498647600000000   0.3042136400000000  0.2724700500000000  0.1998744100000000   0.1755383900000000  0.0974411500000000  0.3155435200000000   0.3244616100000000  0.4025588500000000  0.6844564799999999   0.3080536400000000  0.9009383000000000  0.4794186300000000   0.7448644300000000  0.0651936700000000  0.8704912600000000   0.4776027800000000  0.9633285200000000  0.8501352400000000   0.4079818700000000  0.2045372000000000  0.5220287800000001   0.9776027800000000  0.5366714800000000  0.3501352400000000   0.4768585800000000  0.4087193500000000  0.1067616300000000vasp-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     1 0.000 0.000 0.000