# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0c2c2c7-b338-415a-8caa-2091ac55ca99/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 Y(PO3)3 / P2_1/m (11) / materials id 31062](https://mdr.nims.go.jp/datasets/c2773200-37c2-48a3-a659-c2e767f00609)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>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 P Y   1.0     7.0026584300000003    0.0000000000000000    0.0129109800000000     0.0000000000000000    9.7125003700000008    0.0000000000000000    -0.3783102300000000    0.0000000000000000   11.0406768300000007 O P Y  36  12   4Direct   0.1499291100000000  0.6246357100000000  0.6970938099999999   0.8500708900000000  0.1246357100000000  0.3029061900000000   0.8500708900000000  0.3753642900000000  0.3029061900000000   0.1499291100000000  0.8753642900000000  0.6970938099999999   0.7061701100000000  0.3723219900000000  0.7764862100000001   0.2938298900000000  0.8723219900000000  0.2235137900000000   0.2938298900000000  0.6276780100000000  0.2235137900000000   0.7061701100000000  0.1276780100000000  0.7764862100000001   0.3745019900000000  0.7500000000000000  0.5565304099999999   0.6254980100000000  0.2500000000000000  0.4434695900000000   0.4904641400000000  0.2500000000000000  0.9231256999999999   0.5095358600000000  0.7500000000000000  0.0768743000000000   0.0087421600000000  0.7500000000000000  0.5176974500000000   0.9912578399999999  0.2500000000000000  0.4823025500000000   0.8551126400000000  0.2500000000000000  0.9599685999999999   0.1448873600000000  0.7500000000000000  0.0400314000000000   0.7200154500000000  0.9088642900000000  0.6626033900000000   0.2799845500000000  0.4088642900000000  0.3373966100000000   0.2799845500000000  0.0911357100000000  0.3373966100000000   0.7200154500000000  0.5911357100000000  0.6626033900000000   0.3280135800000000  0.0853764100000000  0.6213488899999999   0.6719864200000000  0.5853764100000001  0.3786511100000000   0.6719864200000000  0.9146235900000000  0.3786511100000000   0.3280135800000000  0.4146235900000000  0.6213488899999999   0.7718255500000000  0.9073368500000000  0.8947068700000000   0.2281744500000000  0.4073368500000000  0.1052931300000000   0.2281744500000000  0.0926631500000000  0.1052931300000000   0.7718255500000000  0.5926631500000000  0.8947068700000000   0.4491175800000000  0.9495425600000000  0.8054574700000000   0.5508824200000000  0.4495425600000000  0.1945425300000000   0.5508824200000000  0.0504574400000000  0.1945425300000000   0.4491175800000000  0.5504574400000000  0.8054574700000000   0.1490218600000000  0.0873354100000000  0.8209266500000000   0.8509781400000000  0.5873354100000000  0.1790733500000000   0.8509781400000000  0.9126645900000000  0.1790733500000000   0.1490218600000000  0.4126645900000000  0.8209266500000000   0.8230256100000000  0.2500000000000000  0.3955741900000000   0.1769743900000000  0.7500000000000000  0.6044258100000000   0.3134547900000000  0.7500000000000000  0.1270804200000000   0.6865452100000000  0.2500000000000000  0.8729195800000000   0.6739009100000000  0.5346865500000000  0.7838218500000000   0.3260990900000000  0.0346865500000000  0.2161781500000000   0.3260990900000000  0.4653134500000000  0.2161781500000000   0.6739009100000000  0.9653134500000000  0.7838218500000000   0.2662637900000000  0.4889395500000000  0.7324287500000000   0.7337362100000000  0.9889395500000000  0.2675712500000000   0.7337362100000000  0.5110604500000000  0.2675712500000000   0.2662637900000000  0.0110604500000000  0.7324287500000000   0.1743594700000000  0.2500000000000000  0.9631118000000000   0.8256405300000000  0.7500000000000000  0.0368882000000000   0.6876954700000000  0.7500000000000000  0.5185851100000001   0.3123045300000000  0.2500000000000000  0.4814148900000000vasp-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     2 0.000 0.000 0.000