# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6db7ef1f-1c30-4203-ad22-9695d4b4be7d/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 In4Br7 / C2/c (15) / materials id 680760](https://mdr.nims.go.jp/datasets/22a8009f-de63-4136-a6fa-70dbeb322c84)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  56</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 In Br   1.0    13.1189224099999997    0.0000000000000000    0.0512672600000000     0.0000000000000000    7.3907779400000004    0.0000000000000000    -4.5326153099999997    0.0000000000000000   30.5075933600000013 In Br  32  56Direct   0.9264309600000000  0.7533952500000000  0.5248817900000000   0.7089810999999999  0.2594514100000000  0.3733517000000000   0.7910189000000000  0.7594514100000000  0.1266483000000000   0.9264309600000000  0.2466047500000000  0.0248817900000000   0.6421158000000000  0.2736513100000000  0.1844255600000000   0.0000000000000000  0.8138259900000000  0.7500000000000000   0.2910189000000000  0.7405485900000000  0.6266483000000000   0.0735690400000000  0.2466047500000000  0.4751182100000000   0.3578842000000000  0.7263486900000000  0.8155744400000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.1421158000000000  0.2263486900000000  0.6844255600000000   0.2089811000000000  0.2405485900000000  0.8733517000000000   0.0735690400000000  0.7533952500000000  0.9751182100000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.1861740100000000  0.2500000000000000   0.8578842000000000  0.7736513100000000  0.3155744400000000   0.4264309600000000  0.2533952500000000  0.5248817900000000   0.2089811000000000  0.7594514100000000  0.3733517000000000   0.2910189000000000  0.2594514100000000  0.1266483000000000   0.4264309600000000  0.7466047499999999  0.0248817900000000   0.1421158000000000  0.7736513100000000  0.1844255600000000   0.5000000000000000  0.3138259900000000  0.7500000000000000   0.7910189000000000  0.2405485900000000  0.6266483000000000   0.5735690400000000  0.7466047499999999  0.4751182100000000   0.8578842000000000  0.2263486900000000  0.8155744400000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.6421158000000000  0.7263486900000000  0.6844255600000000   0.7089810999999999  0.7405485900000000  0.8733517000000000   0.5735690400000000  0.2533952500000000  0.9751182100000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.6861740100000000  0.2500000000000000   0.3578842000000000  0.2736513100000000  0.3155744400000000   0.6546150200000000  0.3395423100000000  0.2656944100000000   0.1825070800000000  0.6704790199999999  0.8369579500000000   0.1546150200000000  0.1604576900000000  0.7656944100000000   0.2159234400000000  0.4647703500000000  0.5503452600000001   0.0140091900000000  0.9937494700000000  0.6499143700000001   0.3174929200000000  0.1704790200000000  0.6630420500000000   0.0803683200000000  0.5395205800000000  0.6640889100000000   0.8453849800000000  0.8395423100000000  0.2343055900000000   0.6555382599999999  0.5346090900000000  0.0513849000000000   0.9303542499999999  0.3115164400000000  0.5509138099999999   0.9303542499999999  0.6884835600000000  0.0509138100000000   0.0803683200000000  0.4604794200000000  0.1640889100000000   0.8174929200000001  0.3295209800000000  0.1630420500000000   0.9859908100000000  0.9937494700000000  0.8500856300000000   0.0140091900000000  0.0062505300000000  0.1499143700000000   0.8444617400000000  0.0346090900000000  0.4486151000000000   0.6825070799999999  0.8295209800000000  0.3369579500000000   0.0696457500000000  0.3115164400000000  0.9490861900000001   0.3444617400000000  0.4653909100000000  0.9486151000000000   0.9196316800000000  0.4604794200000000  0.3359110900000000   0.7159234400000001  0.0352296500000000  0.0503452600000000   0.9859908100000000  0.0062505300000000  0.3500856300000000   0.0696457500000000  0.6884835600000000  0.4490861900000000   0.2840765600000000  0.9647703500000000  0.9496547399999999   0.9196316800000000  0.5395205800000000  0.8359110900000000   0.7840765600000000  0.5352296500000000  0.4496547400000000   0.3453849800000000  0.6604576900000000  0.7343055900000000   0.1555382600000000  0.9653909100000000  0.5513849000000000   0.1546150200000000  0.8395423100000000  0.2656944100000000   0.6825070799999999  0.1704790200000000  0.8369579500000000   0.6546150200000000  0.6604576900000000  0.7656944100000000   0.7159234400000001  0.9647703500000000  0.5503452600000001   0.5140091900000000  0.4937494700000000  0.6499143700000001   0.8174929200000001  0.6704790199999999  0.6630420500000000   0.5803683200000000  0.0395205800000000  0.6640889100000000   0.3453849800000000  0.3395423100000000  0.2343055900000000   0.1555382600000000  0.0346090900000000  0.0513849000000000   0.4303542500000000  0.8115164400000000  0.5509138099999999   0.4303542500000000  0.1884835600000000  0.0509138100000000   0.5803683200000000  0.9604794200000000  0.1640889100000000   0.3174929200000000  0.8295209800000000  0.1630420500000000   0.4859908100000000  0.4937494700000000  0.8500856300000000   0.5140091900000000  0.5062505300000000  0.1499143700000000   0.3444617400000000  0.5346090900000000  0.4486151000000000   0.1825070800000000  0.3295209800000000  0.3369579500000000   0.5696457500000001  0.8115164400000000  0.9490861900000001   0.8444617400000000  0.9653909100000000  0.9486151000000000   0.4196316800000000  0.9604794200000000  0.3359110900000000   0.2159234400000000  0.5352296500000000  0.0503452600000000   0.4859908100000000  0.5062505300000000  0.3500856300000000   0.5696457500000001  0.1884835600000000  0.4490861900000000   0.7840765600000000  0.4647703500000000  0.9496547399999999   0.4196316800000000  0.0395205800000000  0.8359110900000000   0.2840765600000000  0.0352296500000000  0.4496547400000000   0.8453849800000000  0.1604576900000000  0.7343055900000000   0.6555382599999999  0.4653909100000000  0.5513849000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1     3     1 0.000 0.000 0.000