Materials id 28562 / RbAsSe2 / C2/c (15)

Phonon band structure

../../_images/mp-28562-band.png

Phonon DOS

../../_images/mp-28562-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28562-tprops.png

POSCAR.yaml

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

lattice:
- [    22.9900198200000005,     0.0000000000000000,    -0.0479251100000000 ] # a
- [     0.0000000000000000,     9.9007775200000001,     0.0000000000000000 ] # b
- [    -1.9463447899999999,     0.0000000000000000,     9.2148668899999997 ] # c
points:
- symbol: As # 1
  coordinates: [  0.8492976400000000,  0.6464079100000000,  0.9495541199999999 ]
  mass: 74.921600
- symbol: As # 2
  coordinates: [  0.8931063000000000,  0.2990451700000000,  0.8405823900000000 ]
  mass: 74.921600
- symbol: As # 3
  coordinates: [  0.6068937000000000,  0.7990451700000000,  0.6594176100000000 ]
  mass: 74.921600
- symbol: As # 4
  coordinates: [  0.6068937000000000,  0.2009548300000000,  0.1594176100000000 ]
  mass: 74.921600
- symbol: As # 5
  coordinates: [  0.8931063000000000,  0.7009548300000000,  0.3405823900000000 ]
  mass: 74.921600
- symbol: As # 6
  coordinates: [  0.6507023600000000,  0.1464079100000000,  0.5504458800000001 ]
  mass: 74.921600
- symbol: As # 7
  coordinates: [  0.6507023600000000,  0.8535920900000000,  0.0504458800000000 ]
  mass: 74.921600
- symbol: As # 8
  coordinates: [  0.8492976400000000,  0.3535920900000000,  0.4495541200000000 ]
  mass: 74.921600
- symbol: As # 9
  coordinates: [  0.3492976400000000,  0.1464079100000000,  0.9495541199999999 ]
  mass: 74.921600
- symbol: As # 10
  coordinates: [  0.3931063000000000,  0.7990451700000000,  0.8405823900000000 ]
  mass: 74.921600
- symbol: As # 11
  coordinates: [  0.1068937000000000,  0.2990451700000000,  0.6594176100000000 ]
  mass: 74.921600
- symbol: As # 12
  coordinates: [  0.1068937000000000,  0.7009548300000000,  0.1594176100000000 ]
  mass: 74.921600
- symbol: As # 13
  coordinates: [  0.3931063000000000,  0.2009548300000000,  0.3405823900000000 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.1507023600000000,  0.6464079100000000,  0.5504458800000001 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.1507023600000000,  0.3535920900000000,  0.0504458800000000 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.3492976400000000,  0.8535920900000000,  0.4495541200000000 ]
  mass: 74.921600
- symbol: Se # 17
  coordinates: [  0.8973148000000000,  0.9178107900000000,  0.4365301500000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.6026852000000000,  0.4178107900000000,  0.0634698500000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.6026852000000000,  0.5821892100000000,  0.5634698500000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.8022708400000000,  0.2832292400000000,  0.6482711799999999 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.8973148000000000,  0.0821892100000000,  0.9365301500000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.8022708400000000,  0.7167707600000000,  0.1482711800000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.6977291600000000,  0.2167707600000000,  0.3517288200000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.6977291600000000,  0.7832292400000000,  0.8517288200000001 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9456254900000000,  0.2710269100000000,  0.5129274300000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.5543745100000000,  0.7710269100000000,  0.9870725700000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5543745100000000,  0.2289730900000000,  0.4870725700000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.9456254900000000,  0.7289730900000000,  0.0129274300000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.8522430500000000,  0.5911234200000000,  0.5322234400000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.6477569500000000,  0.0911234200000000,  0.9677765600000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.6477569500000000,  0.9088765800000000,  0.4677765600000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.8522430500000000,  0.4088765800000000,  0.0322234400000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.3973148000000000,  0.4178107900000000,  0.4365301500000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.1026852000000000,  0.9178107900000000,  0.0634698500000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.1026852000000000,  0.0821892100000000,  0.5634698500000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.3022708400000000,  0.7832292400000000,  0.6482711799999999 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.3973148000000000,  0.5821892100000000,  0.9365301500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.3022708400000000,  0.2167707600000000,  0.1482711800000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.1977291600000000,  0.7167707600000000,  0.3517288200000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.1977291600000000,  0.2832292400000000,  0.8517288200000001 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.4456254900000000,  0.7710269100000000,  0.5129274300000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.0543745100000000,  0.2710269100000000,  0.9870725700000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.0543745100000000,  0.7289730900000000,  0.4870725700000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.4456254900000000,  0.2289730900000000,  0.0129274300000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.3522430500000000,  0.0911234200000000,  0.5322234400000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.1477569500000000,  0.5911234200000000,  0.9677765600000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.1477569500000000,  0.4088765800000000,  0.4677765600000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.3522430500000000,  0.9088765800000000,  0.0322234400000000 ]
  mass: 78.960000
- symbol: Rb # 49
  coordinates: [  0.5000000000000000,  0.0366186000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.5000000000000000,  0.9633814000000001,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.5000000000000000,  0.4786868000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.5000000000000000,  0.5213132000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.7995360500000001,  0.0736321900000000,  0.1628872400000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.7004639499999999,  0.5736321900000000,  0.3371127600000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.7004639499999999,  0.4263678100000000,  0.8371127600000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.7995360500000001,  0.9263678100000000,  0.6628872400000000 ]
  mass: 85.467800
- symbol: Rb # 57
  coordinates: [  0.0000000000000000,  0.5366185999999999,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.0000000000000000,  0.4633814000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.0000000000000000,  0.9786868000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 60
  coordinates: [  0.0000000000000000,  0.0213132000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 61
  coordinates: [  0.2995360500000000,  0.5736321900000000,  0.1628872400000000 ]
  mass: 85.467800
- symbol: Rb # 62
  coordinates: [  0.2004639500000000,  0.0736321900000000,  0.3371127600000000 ]
  mass: 85.467800
- symbol: Rb # 63
  coordinates: [  0.2004639500000000,  0.9263678100000000,  0.8371127600000000 ]
  mass: 85.467800
- symbol: Rb # 64
  coordinates: [  0.2995360500000000,  0.4263678100000000,  0.6628872400000000 ]
  mass: 85.467800
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

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