Materials id 23174 / ReCl3 / R-3m (166)

Phonon band structure

../../_images/mp-23174-band.png

Phonon DOS

../../_images/mp-23174-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23174-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    10.1324982400000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.0662491300000001,     8.7750008800000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.9972709900000005 ] # c
points:
- symbol: Cl # 1
  coordinates: [  0.1575447300000000,  0.3150894600000000,  0.7209467800000000 ]
  mass: 35.453000
- symbol: Cl # 2
  coordinates: [  0.6849105400000000,  0.8424552700000000,  0.7209467800000000 ]
  mass: 35.453000
- symbol: Cl # 3
  coordinates: [  0.1575447300000000,  0.8424552700000000,  0.7209467800000000 ]
  mass: 35.453000
- symbol: Cl # 4
  coordinates: [  0.8424552700000000,  0.1575447300000000,  0.2790532200000000 ]
  mass: 35.453000
- symbol: Cl # 5
  coordinates: [  0.8424552700000000,  0.6849105400000000,  0.2790532200000000 ]
  mass: 35.453000
- symbol: Cl # 6
  coordinates: [  0.3150894600000000,  0.1575447300000000,  0.2790532200000000 ]
  mass: 35.453000
- symbol: Cl # 7
  coordinates: [  0.7889853999999999,  0.8944927200000000,  0.3836744000000000 ]
  mass: 35.453000
- symbol: Cl # 8
  coordinates: [  0.1055072800000000,  0.2110146000000000,  0.3836744000000000 ]
  mass: 35.453000
- symbol: Cl # 9
  coordinates: [  0.1055072800000000,  0.8944927200000000,  0.3836744000000000 ]
  mass: 35.453000
- symbol: Cl # 10
  coordinates: [  0.8944927200000000,  0.1055072800000000,  0.6163256000000000 ]
  mass: 35.453000
- symbol: Cl # 11
  coordinates: [  0.2110146000000000,  0.1055072800000000,  0.6163256000000000 ]
  mass: 35.453000
- symbol: Cl # 12
  coordinates: [  0.8944927200000000,  0.7889853999999999,  0.6163256000000000 ]
  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.4572247000000000,  0.2286123300000000,  0.5110432000000000 ]
  mass: 35.453000
- symbol: Cl # 14
  coordinates: [  0.7713876700000000,  0.5427753000000000,  0.5110432000000000 ]
  mass: 35.453000
- symbol: Cl # 15
  coordinates: [  0.7713876700000000,  0.2286123300000000,  0.5110432000000000 ]
  mass: 35.453000
- symbol: Cl # 16
  coordinates: [  0.2286123300000000,  0.7713876700000000,  0.4889568000000000 ]
  mass: 35.453000
- symbol: Cl # 17
  coordinates: [  0.5427753000000000,  0.7713876700000000,  0.4889568000000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.2286123300000000,  0.4572247000000000,  0.4889568000000000 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.8242113900000000,  0.6484227900000000,  0.0542801100000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.3515772100000000,  0.1757886100000000,  0.0542801100000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.8242113900000000,  0.1757886100000000,  0.0542801100000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.5091219400000000,  0.4908780600000000,  0.6123865500000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.5091219400000000,  0.0182438700000000,  0.6123865500000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.9817561299999999,  0.4908780600000000,  0.6123865500000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.4556520700000000,  0.2278260500000000,  0.7170077400000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.7721739500000000,  0.5443479300000000,  0.7170077400000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.7721739500000000,  0.2278260500000000,  0.7170077400000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.5611593900000000,  0.4388406100000000,  0.9496589300000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.8776812700000000,  0.4388406100000000,  0.9496589300000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.5611593900000000,  0.1223187300000000,  0.9496589300000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1238913700000000,  0.5619456700000000,  0.8443765300000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.4380543300000000,  0.8761086300000001,  0.8443765300000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.4380543300000000,  0.5619456700000000,  0.8443765300000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.8952790000000000,  0.1047210000000000,  0.8222901400000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.2094419700000000,  0.1047210000000000,  0.8222901400000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.8952790000000000,  0.7905580300000000,  0.8222901400000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.4908780600000000,  0.9817561299999999,  0.3876134500000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.0182438700000000,  0.5091219400000000,  0.3876134500000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.4908780600000000,  0.5091219400000000,  0.3876134500000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.1757886100000000,  0.8242113900000000,  0.9457198900000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.1757886100000000,  0.3515772100000000,  0.9457198900000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.6484227900000000,  0.8242113900000000,  0.9457198900000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.1223187300000000,  0.5611593900000000,  0.0503410700000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.4388406100000000,  0.8776812700000000,  0.0503410700000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.4388406100000000,  0.5611593900000000,  0.0503410700000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.2278260500000000,  0.7721739500000000,  0.2829922600000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.5443479300000000,  0.7721739500000000,  0.2829922600000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.2278260500000000,  0.4556520700000000,  0.2829922600000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.7905580300000000,  0.8952790000000000,  0.1777098600000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.1047210000000000,  0.2094419700000000,  0.1777098600000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.1047210000000000,  0.8952790000000000,  0.1777098600000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.5619456700000000,  0.4380543300000000,  0.1556234700000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.8761086300000001,  0.4380543300000000,  0.1556234700000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.5619456700000000,  0.1238913700000000,  0.1556234700000000 ]
  mass: 35.453000
- symbol: Re # 55
  coordinates: [  0.9199458100000000,  0.8398916100000000,  0.7222625499999999 ]
  mass: 186.207000
- symbol: Re # 56
  coordinates: [  0.1601083900000000,  0.0800541900000000,  0.7222625499999999 ]
  mass: 186.207000
- symbol: Re # 57
  coordinates: [  0.9199458100000000,  0.0800541900000000,  0.7222625499999999 ]
  mass: 186.207000
- symbol: Re # 58
  coordinates: [  0.0800541900000000,  0.9199458100000000,  0.2777374500000000 ]
  mass: 186.207000
- symbol: Re # 59
  coordinates: [  0.0800541900000000,  0.1601083900000000,  0.2777374500000000 ]
  mass: 186.207000
- symbol: Re # 60
  coordinates: [  0.8398916100000000,  0.9199458100000000,  0.2777374500000000 ]
  mass: 186.207000
- symbol: Re # 61
  coordinates: [  0.5866124800000000,  0.1732249400000000,  0.0555958900000000 ]
  mass: 186.207000
- symbol: Re # 62
  coordinates: [  0.8267750600000000,  0.4133875200000000,  0.0555958900000000 ]
  mass: 186.207000
- symbol: Re # 63
  coordinates: [  0.5866124800000000,  0.4133875200000000,  0.0555958900000000 ]
  mass: 186.207000
- symbol: Re # 64
  coordinates: [  0.7467208500000000,  0.2532791500000000,  0.6110707800000000 ]
  mass: 186.207000
- symbol: Re # 65
  coordinates: [  0.7467208500000000,  0.4934417300000000,  0.6110707800000000 ]
  mass: 186.207000
- symbol: Re # 66
  coordinates: [  0.5065582700000000,  0.2532791500000000,  0.6110707800000000 ]
  mass: 186.207000
- symbol: Re # 67
  coordinates: [  0.2532791500000000,  0.5065582700000000,  0.3889292200000000 ]
  mass: 186.207000
- symbol: Re # 68
  coordinates: [  0.4934417300000000,  0.7467208500000000,  0.3889292200000000 ]
  mass: 186.207000
- symbol: Re # 69
  coordinates: [  0.2532791500000000,  0.7467208500000000,  0.3889292200000000 ]
  mass: 186.207000
- symbol: Re # 70
  coordinates: [  0.4133875200000000,  0.5866124800000000,  0.9444041100000000 ]
  mass: 186.207000
- symbol: Re # 71
  coordinates: [  0.4133875200000000,  0.8267750600000000,  0.9444041100000000 ]
  mass: 186.207000
- symbol: Re # 72
  coordinates: [  0.1732249400000000,  0.5866124800000000,  0.9444041100000000 ]
  mass: 186.207000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license