# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57b150a9-eace-416a-ac48-99e623f0adf1/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 NaSc(BH4)4 / Cmcm (63) / materials id 866649](https://mdr.nims.go.jp/datasets/db6c149f-f32f-4e57-b1f9-c4704760ae53)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 Sc B H   1.0     7.8913582900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5103124799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6040788900000003 Na Sc B H   4   4  16  64Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.6425661300000001  0.2500000000000000   0.0000000000000000  0.3574338700000000  0.7500000000000000   0.5000000000000000  0.1425661300000000  0.2500000000000000   0.5000000000000000  0.8574338699999999  0.7500000000000000   0.0000000000000000  0.7554662400000001  0.4673009100000000   0.0000000000000000  0.2445337600000000  0.9673009100000000   0.0000000000000000  0.2445337600000000  0.5326990899999999   0.0000000000000000  0.7554662400000001  0.0326990900000000   0.2365832200000000  0.5264333400000001  0.2500000000000000   0.7634167800000000  0.4735666600000000  0.7500000000000000   0.2365832200000000  0.4735666600000000  0.7500000000000000   0.7634167800000000  0.5264333400000001  0.2500000000000000   0.5000000000000000  0.2554662400000000  0.4673009100000000   0.5000000000000000  0.7445337599999999  0.9673009100000000   0.5000000000000000  0.7445337599999999  0.5326990899999999   0.5000000000000000  0.2554662400000000  0.0326990900000000   0.7365832200000000  0.0264333400000000  0.2500000000000000   0.2634167800000000  0.9735666600000000  0.7500000000000000   0.7365832200000000  0.9735666600000000  0.7500000000000000   0.2634167800000000  0.0264333400000000  0.2500000000000000   0.0000000000000000  0.6504579200000000  0.4992092400000000   0.0000000000000000  0.3495420800000000  0.9992092400000000   0.0000000000000000  0.3495420800000000  0.5007907600000000   0.0000000000000000  0.6504579200000000  0.0007907600000000   0.1266091400000000  0.7729468900000001  0.3842503000000000   0.8733908600000000  0.2270531100000000  0.8842503000000000   0.1266091400000000  0.2270531100000000  0.6157497000000001   0.8733908600000000  0.7729468900000001  0.1157497000000000   0.8733908600000000  0.2270531100000000  0.6157497000000001   0.1266091400000000  0.7729468900000001  0.1157497000000000   0.8733908600000000  0.7729468900000001  0.3842503000000000   0.1266091400000000  0.2270531100000000  0.8842503000000000   0.0000000000000000  0.8121739600000000  0.5854965599999999   0.0000000000000000  0.1878260400000000  0.0854965600000000   0.0000000000000000  0.1878260400000000  0.4145034400000000   0.0000000000000000  0.8121739600000000  0.9145034400000001   0.1472878200000000  0.5071397600000001  0.3655458200000000   0.8527121799999999  0.4928602400000000  0.8655458200000000   0.1472878200000000  0.4928602400000000  0.6344541800000000   0.8527121799999999  0.5071397600000001  0.1344541800000000   0.8527121799999999  0.4928602400000000  0.6344541800000000   0.1472878200000000  0.5071397600000001  0.1344541800000000   0.8527121799999999  0.5071397600000001  0.3655458200000000   0.1472878200000000  0.4928602400000000  0.8655458200000000   0.3618458100000000  0.4655543500000000  0.2500000000000000   0.6381541900000001  0.5344456500000000  0.7500000000000000   0.3618458100000000  0.5344456500000000  0.7500000000000000   0.6381541900000001  0.4655543500000000  0.2500000000000000   0.2712707500000000  0.6315012900000000  0.2500000000000000   0.7287292500000000  0.3684987100000000  0.7500000000000000   0.2712707500000000  0.3684987100000000  0.7500000000000000   0.7287292500000000  0.6315012900000000  0.2500000000000000   0.5000000000000000  0.1504579200000000  0.4992092400000000   0.5000000000000000  0.8495420800000000  0.9992092400000000   0.5000000000000000  0.8495420800000000  0.5007907600000000   0.5000000000000000  0.1504579200000000  0.0007907600000000   0.6266091400000000  0.2729468900000000  0.3842503000000000   0.3733908600000000  0.7270531099999999  0.8842503000000000   0.6266091400000000  0.7270531099999999  0.6157497000000001   0.3733908600000000  0.2729468900000000  0.1157497000000000   0.3733908600000000  0.7270531099999999  0.6157497000000001   0.6266091400000000  0.2729468900000000  0.1157497000000000   0.3733908600000000  0.2729468900000000  0.3842503000000000   0.6266091400000000  0.7270531099999999  0.8842503000000000   0.5000000000000000  0.3121739600000000  0.5854965599999999   0.5000000000000000  0.6878260400000000  0.0854965600000000   0.5000000000000000  0.6878260400000000  0.4145034400000000   0.5000000000000000  0.3121739600000000  0.9145034400000001   0.6472878200000001  0.0071397600000000  0.3655458200000000   0.3527121800000000  0.9928602399999999  0.8655458200000000   0.6472878200000001  0.9928602399999999  0.6344541800000000   0.3527121800000000  0.0071397600000000  0.1344541800000000   0.3527121800000000  0.9928602399999999  0.6344541800000000   0.6472878200000001  0.0071397600000000  0.1344541800000000   0.3527121800000000  0.0071397600000000  0.3655458200000000   0.6472878200000001  0.9928602399999999  0.8655458200000000   0.8618458099999999  0.9655543500000000  0.2500000000000000   0.1381541900000000  0.0344456500000000  0.7500000000000000   0.8618458099999999  0.0344456500000000  0.7500000000000000   0.1381541900000000  0.9655543500000000  0.2500000000000000   0.7712707500000000  0.1315012900000000  0.2500000000000000   0.2287292500000000  0.8684987100000000  0.7500000000000000   0.7712707500000000  0.8684987100000000  0.7500000000000000   0.2287292500000000  0.1315012900000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2     2 0.000 0.000 0.000