# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68f28332-f042-4695-ab40-28e898f20bde/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 Na2YC(OF)3 / Pbca (61) / materials id 559833](https://mdr.nims.go.jp/datasets/78f63c7b-fcb3-4734-b254-5a1dd20b9b69)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Y C O F   1.0     6.4221878600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6250837899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0884098600000005 Na Y C O F  16   8   8  24  24Direct   0.5531416700000000  0.9935938300000000  0.6059048200000000   0.7352322700000000  0.2793270600000000  0.2556198500000000   0.0531416700000000  0.5064061700000000  0.3940951800000000   0.5531416700000000  0.5064061700000000  0.1059048200000000   0.2647677300000000  0.7793270600000000  0.2443801500000000   0.7352322700000000  0.2206729400000000  0.7556198500000000   0.7647677300000000  0.7793270600000000  0.2556198500000000   0.7647677300000000  0.7206729400000000  0.7556198500000000   0.4468583300000000  0.4935938300000000  0.8940951800000000   0.9468583300000000  0.0064061700000000  0.1059048200000000   0.2352322700000000  0.2793270600000000  0.2443801500000000   0.2647677300000000  0.7206729400000000  0.7443801500000000   0.0531416700000000  0.9935938300000000  0.8940951800000000   0.9468583300000000  0.4935938300000000  0.6059048200000000   0.2352322700000000  0.2206729400000000  0.7443801500000000   0.4468583300000000  0.0064061700000000  0.3940951800000000   0.4970215000000000  0.3156167000000000  0.5141139900000000   0.5029785000000000  0.6843833000000000  0.4858860100000000   0.4970215000000000  0.1843833000000000  0.0141139900000000   0.5029785000000000  0.8156167000000000  0.9858860100000000   0.0029785000000000  0.8156167000000000  0.5141139900000000   0.0029785000000000  0.6843833000000000  0.0141139900000000   0.9970215000000000  0.3156167000000000  0.9858860100000000   0.9970215000000000  0.1843833000000000  0.4858860100000000   0.4965893200000000  0.5190161700000000  0.3256113700000000   0.0034106800000000  0.0190161700000000  0.3256113700000000   0.5034106800000000  0.4809838300000000  0.6743886299999999   0.4965893200000000  0.9809838300000000  0.8256113700000001   0.0034106800000000  0.4809838300000000  0.8256113700000001   0.9965893200000000  0.9809838300000000  0.6743886299999999   0.9965893200000000  0.5190161700000000  0.1743886300000000   0.5034106800000000  0.0190161700000000  0.1743886300000000   0.9319429200000000  0.4868472900000000  0.0888400700000000   0.4994290900000000  0.4401711900000000  0.2579999300000000   0.4319429200000000  0.0131527100000000  0.9111599300000000   0.5005709100000000  0.9401711900000000  0.2420000700000000   0.0499334600000000  0.8642276400000000  0.6831000800000000   0.5499334600000000  0.6357723600000000  0.3168999200000000   0.5499334600000000  0.8642276400000000  0.8168999200000000   0.4500665400000000  0.1357723600000000  0.1831000800000000   0.5680570800000000  0.5131527100000000  0.5888400700000000   0.9319429200000000  0.0131527100000000  0.5888400700000000   0.0005709100000000  0.9401711900000000  0.2579999300000000   0.5005709100000000  0.5598288100000000  0.7420000700000000   0.0499334600000000  0.6357723600000000  0.1831000800000000   0.9500665400000000  0.1357723600000000  0.3168999200000000   0.0680570800000000  0.5131527100000000  0.9111599300000000   0.9994290900000000  0.4401711900000000  0.2420000700000000   0.0680570800000000  0.9868472900000000  0.4111599300000000   0.0005709100000000  0.5598288100000000  0.7579999300000000   0.4994290900000000  0.0598288100000000  0.7579999300000000   0.9500665400000000  0.3642276400000000  0.8168999200000000   0.4319429200000000  0.4868472900000000  0.4111599300000000   0.5680570800000000  0.9868472900000000  0.0888400700000000   0.4500665400000000  0.3642276400000000  0.6831000800000000   0.9994290900000000  0.0598288100000000  0.7420000700000000   0.3462834300000000  0.6262940000000000  0.0206449300000000   0.2071738200000000  0.6601266299999999  0.5786909099999999   0.6537165700000001  0.3737060000000000  0.9793550700000000   0.8462834299999999  0.8737060000000000  0.9793550700000000   0.6947660800000000  0.7799747600000000  0.6013797800000000   0.3052339200000000  0.2799747600000000  0.8986202200000000   0.6947660800000000  0.7200252400000000  0.1013797800000000   0.8052339200000000  0.2799747600000000  0.6013797800000000   0.2928261800000000  0.3398733700000000  0.0786909100000000   0.1947660800000000  0.7200252400000000  0.3986202200000000   0.7928261800000000  0.3398733700000000  0.4213090900000000   0.7071738200000000  0.8398733700000001  0.4213090900000000   0.3052339200000000  0.2200252400000000  0.3986202200000000   0.3462834300000000  0.8737060000000000  0.5206449300000000   0.1537165700000000  0.3737060000000000  0.5206449300000000   0.8052339200000000  0.2200252400000000  0.1013797800000000   0.6537165700000001  0.1262940000000000  0.4793550700000000   0.7928261800000000  0.1601266300000000  0.9213090900000001   0.1947660800000000  0.7799747600000000  0.8986202200000000   0.7071738200000000  0.6601266299999999  0.9213090900000001   0.8462834299999999  0.6262940000000000  0.4793550700000000   0.2928261800000000  0.1601266300000000  0.5786909099999999   0.2071738200000000  0.8398733700000001  0.0786909100000000   0.1537165700000000  0.1262940000000000  0.0206449300000000vasp-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     2     1 0.000 0.000 0.000