# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74faa26e-e966-47db-9e8a-f0f21654451b/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 Sr4Ta2O9 / P2_1/c (14) / materials id 769246](https://mdr.nims.go.jp/datasets/56e39474-23b5-4d83-b95d-717bcf5a1415)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  72</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 Sr Ta O   1.0    10.0960647800000007    0.0000000000000000   -0.0064502100000000     0.0000000000000000    5.7497595099999996    0.0000000000000000    -9.8968860400000001    0.0000000000000000   14.7000736199999995 Sr Ta O  16   8  36Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2239723800000000  0.9989322100000000  0.2335057800000000   0.4523201800000000  0.5172835300000000  0.6042049100000000   0.8877992100000001  0.4861498300000000  0.0784615900000000   0.1122007900000000  0.9861498300000000  0.4215384100000000   0.5476798199999999  0.0172835300000000  0.8957950900000000   0.7760276200000000  0.4989322100000000  0.2664942200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2239723800000000  0.5010677900000000  0.7335057800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4523201800000000  0.9827164700000000  0.1042049100000000   0.8877992100000001  0.0138501700000000  0.5784615900000001   0.1122007900000000  0.5138501700000000  0.9215384100000000   0.5476798199999999  0.4827164700000000  0.3957950900000000   0.7760276200000000  0.0010677900000000  0.7664942200000000   0.6710756200000000  0.5076474700000000  0.8334576100000000   0.1647001600000000  0.4900935500000000  0.3328070500000000   0.3289243800000000  0.0076474700000000  0.6665423900000000   0.8352998400000000  0.9900935500000000  0.1671929500000000   0.1647001600000000  0.0099064500000000  0.8328070500000000   0.6710756200000000  0.9923525300000000  0.3334576100000000   0.8352998400000000  0.5099064500000000  0.6671929500000000   0.3289243800000000  0.4923525300000000  0.1665423900000000   0.7333738400000001  0.4320507600000000  0.7397645100000000   0.8653322300000000  0.6819146500000000  0.8955814100000000   0.2970610400000000  0.2146271800000000  0.3719180700000000   0.3222264500000000  0.6690765300000000  0.4371076800000000   0.7645839400000000  0.2235422900000000  0.8993392099999999   0.9394036500000000  0.8983608300000000  0.1084027600000000   0.3844837800000000  0.0994228600000000  0.5831068200000000   0.5350751800000000  0.7884179700000000  0.7512058100000000   0.9817685600000000  0.2753571400000000  0.2239189400000000   0.0182314400000000  0.7753571400000000  0.2760810600000000   0.4649248200000000  0.2884179700000000  0.7487941900000000   0.6155162199999999  0.5994228600000000  0.9168931800000000   0.0605963500000000  0.3983608300000000  0.3915972400000000   0.2354160600000000  0.7235422899999999  0.6006607900000001   0.6777735499999999  0.1690765300000000  0.0628923200000000   0.7029389600000000  0.7146271799999999  0.1280819300000000   0.1346677700000000  0.1819146500000000  0.6044185900000000   0.2666261600000000  0.9320507600000000  0.7602354900000000   0.7333738400000001  0.0679492400000000  0.2397645100000000   0.8653322300000000  0.8180853500000000  0.3955814100000000   0.2970610400000000  0.2853728200000000  0.8719180700000000   0.3222264500000000  0.8309234700000000  0.9371076800000000   0.7645839400000000  0.2764577100000000  0.3993392100000000   0.9394036500000000  0.6016391700000000  0.6084027599999999   0.3844837800000000  0.4005771400000000  0.0831068200000000   0.5350751800000000  0.7115820300000000  0.2512058100000000   0.9817685600000000  0.2246428600000000  0.7239189400000000   0.0182314400000000  0.7246428600000000  0.7760810600000000   0.4649248200000000  0.2115820300000000  0.2487941900000000   0.6155162199999999  0.9005771400000000  0.4168931800000000   0.0605963500000000  0.1016391700000000  0.8915972400000000   0.2354160600000000  0.7764577100000000  0.1006607900000000   0.6777735499999999  0.3309234700000000  0.5628923200000000   0.7029389600000000  0.7853728200000000  0.6280819300000000   0.1346677700000000  0.3180853500000000  0.1044185900000000   0.2666261600000000  0.5679492400000000  0.2602354900000000vasp-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     3     1 0.000 0.000 0.000