# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/76501e06-7743-4548-aae5-dd016e8eb2c9/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 Ca3Tl4O9 / P2_1/c (14) / materials id 765585](https://mdr.nims.go.jp/datasets/b430dc9a-ca85-49d8-86ed-13b8f57b5a30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 Ca Tl O   1.0    12.3024129700000007    0.0000000000000000   -0.0195793100000000     0.0000000000000000    6.6530458399999999    0.0000000000000000    -2.4299323199999998    0.0000000000000000   10.8533628300000000 Ca Tl O  12  16  36Direct   0.7955573800000000  0.8719459899999999  0.8017065600000000   0.7832217400000000  0.3766212100000000  0.7984465900000000   0.3722237600000000  0.1243586000000000  0.9869650900000000   0.6277762400000000  0.8756414000000000  0.0130349100000000   0.2167782600000000  0.6233787900000001  0.2015534100000000   0.2044426200000000  0.1280540100000000  0.1982934400000000   0.7832217400000000  0.1233787900000000  0.2984465900000000   0.7955573800000000  0.6280540100000001  0.3017065600000000   0.3722237600000000  0.3756414000000000  0.4869650900000000   0.6277762400000000  0.6243586000000000  0.5130349100000000   0.2044426200000000  0.3719459900000000  0.6982934400000000   0.2167782600000000  0.8766212100000000  0.7015534100000000   0.0646138000000000  0.1250593900000000  0.8995596400000000   0.0624812700000000  0.6251357500000000  0.9017233300000000   0.3706728700000000  0.6280612600000000  0.9900440300000000   0.6293271300000001  0.3719387400000000  0.0099559700000000   0.9375187300000000  0.3748642500000000  0.0982766700000000   0.9353861999999999  0.8749406100000000  0.1004403600000000   0.4996482800000000  0.8748666100000000  0.2519606900000000   0.5003517200000001  0.3748666100000000  0.2480393100000000   0.0646138000000000  0.3749406100000000  0.3995596400000000   0.0624812700000000  0.8748642500000000  0.4017233300000000   0.3706728700000000  0.8719387400000000  0.4900440300000000   0.6293271300000001  0.1280612600000000  0.5099559700000000   0.9375187300000000  0.1251357500000000  0.5982766700000000   0.9353861999999999  0.6250593900000000  0.6004403600000000   0.5003517200000001  0.1251333900000000  0.7480393100000000   0.4996482800000000  0.6251333900000000  0.7519606900000000   0.4435263000000000  0.8714468800000000  0.8773988000000000   0.4528953000000000  0.3765456900000000  0.8835107100000000   0.2168445400000000  0.1250651400000000  0.8420407900000000   0.2200019300000000  0.6230953200000000  0.8461286400000000   0.6631064600000001  0.6208054800000000  0.8751305900000000   0.6623511700000000  0.1243917200000000  0.8739560900000000   0.8960674300000000  0.6213860500000000  0.9432543100000000   0.8984206000000000  0.1286295200000000  0.9412519800000000   0.1015794000000000  0.8713704799999999  0.0587480200000000   0.1039325700000000  0.3786139500000000  0.0567456900000000   0.3368935400000000  0.3791945200000000  0.1248694100000000   0.3376488300000000  0.8756082800000000  0.1260439100000000   0.7799980700000000  0.3769046800000000  0.1538713600000000   0.7831554600000000  0.8749348600000000  0.1579592100000000   0.5471047000000000  0.6234543100000001  0.1164892900000000   0.5564737000000000  0.1285531200000000  0.1226012000000000   0.9944004600000000  0.6247399100000000  0.2531069700000000   0.0055995400000000  0.1247399100000000  0.2468930300000000   0.4435263000000000  0.6285531200000001  0.3773988000000000   0.4528953000000000  0.1234543100000000  0.3835107100000000   0.2168445400000000  0.3749348600000000  0.3420407900000000   0.2200019300000000  0.8769046800000000  0.3461286400000000   0.6631064600000001  0.8791945200000000  0.3751305900000000   0.6623511700000000  0.3756082800000000  0.3739560900000000   0.8984206000000000  0.3713704800000000  0.4412519800000000   0.8960674300000000  0.8786139500000000  0.4432543100000000   0.1039325700000000  0.1213860500000000  0.5567456900000001   0.1015794000000000  0.6286295200000001  0.5587480200000000   0.3368935400000000  0.1208054800000000  0.6248694100000001   0.3376488300000000  0.6243917200000000  0.6260439099999999   0.7799980700000000  0.1230953200000000  0.6538713600000000   0.7831554600000000  0.6250651400000000  0.6579592100000000   0.5471047000000000  0.8765456900000000  0.6164892900000001   0.5564737000000000  0.3714468800000000  0.6226012000000001   0.9944004600000000  0.8752600900000000  0.7531069699999999   0.0055995400000000  0.3752600900000000  0.7468930300000001vasp-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     2 0.000 0.000 0.000