# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa24b4bd-5edd-4019-89c5-c057cee35139/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 Re3Te8Cl3 / P2_12_12 (18) / materials id 29499](https://mdr.nims.go.jp/datasets/d2006872-d8d7-45d8-8f0b-b1a2c7ac54ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl Te Re   1.0     8.4618768099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.2643629700000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6690547799999997 Cl Te Re  12  32  12Direct   0.1639768000000000  0.7485770100000000  0.3351652300000000   0.6639767999999999  0.7514229900000000  0.6648347700000000   0.8360232000000000  0.2514229900000000  0.3351652300000000   0.3360232000000000  0.2485770100000000  0.6648347700000000   0.5547359599999999  0.7043441900000000  0.3257888300000000   0.0547359600000000  0.7956558100000000  0.6742111700000000   0.4452640400000000  0.2956558100000000  0.3257888300000000   0.9452640400000000  0.2043441900000000  0.6742111700000000   0.6061702400000000  0.7188168600000000  0.9992922500000000   0.1061702400000000  0.7811831400000000  0.0007077500000000   0.3938297600000000  0.2811831400000000  0.9992922500000000   0.8938297600000000  0.2188168600000000  0.0007077500000000   0.3574403100000000  0.4306065100000000  0.8117320299999999   0.8574403100000000  0.0693934900000000  0.1882679700000000   0.6425596900000000  0.5693934899999999  0.8117320299999999   0.1425596900000000  0.9306065100000001  0.1882679700000000   0.1290388800000000  0.2554195900000000  0.8251412499999999   0.6290388800000000  0.2445804100000000  0.1748587500000000   0.8709611200000000  0.7445804100000000  0.8251412499999999   0.3709611200000000  0.7554195900000000  0.1748587500000000   0.0515127200000000  0.3972074400000000  0.0646610300000000   0.5515127200000001  0.1027925600000000  0.9353389700000000   0.9484872800000000  0.6027925599999999  0.0646610300000000   0.4484872800000000  0.8972074400000000  0.9353389700000000   0.3765991500000000  0.5562993300000000  0.5189451600000000   0.8765991500000000  0.9437006700000000  0.4810548400000000   0.6234008500000000  0.4437006700000000  0.5189451600000000   0.1234008500000000  0.0562993300000000  0.4810548400000000   0.7477121400000000  0.3617128100000000  0.8118141100000000   0.2477121400000000  0.1382871900000000  0.1881858900000000   0.2522878600000000  0.6382871900000000  0.8118141100000000   0.7522878600000000  0.8617128100000000  0.1881858900000000   0.3757128000000000  0.5562814700000001  0.1072817200000000   0.8757128000000000  0.9437185300000001  0.8927182800000000   0.6242871999999999  0.4437185300000000  0.1072817200000000   0.1242872000000000  0.0562814700000000  0.8927182800000000   0.0505873200000000  0.3962896500000000  0.5603739300000000   0.5505873200000000  0.1037103500000000  0.4396260700000000   0.9494126800000000  0.6037103500000001  0.5603739300000000   0.4494126800000000  0.8962896499999999  0.4396260700000000   0.2236656800000000  0.4952271800000000  0.3131769000000000   0.7236656800000000  0.0047728200000000  0.6868231000000000   0.7763343200000000  0.5047728200000000  0.3131769000000000   0.2763343200000000  0.9952271800000000  0.6868231000000000   0.3450222400000000  0.0170556300000000  0.0624183600000000   0.8450222400000000  0.4829443700000000  0.9375816400000000   0.6549777600000000  0.9829443700000000  0.0624183600000000   0.1549777600000000  0.5170556300000000  0.9375816400000000   0.4488404100000000  0.8985859200000000  0.1878673300000000   0.9488404100000000  0.6014140800000001  0.8121326700000000   0.5511595899999999  0.1014140800000000  0.1878673300000000   0.0511595900000000  0.3985859200000000  0.8121326700000000   0.3454560500000000  0.0168226000000000  0.3134578100000000   0.8454560500000000  0.4831774000000000  0.6865421899999999   0.6545439500000000  0.9831774000000000  0.3134578100000000   0.1545439500000000  0.5168226000000000  0.6865421899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     2 0.000 0.000 0.000