Materials id 6299 / K2Mg2(SO4)3 / P2_13 (198)

Phonon band structure

../../_images/mp-6299-band.png

Phonon DOS

../../_images/mp-6299-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6299-tprops.png

POSCAR.yaml

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

lattice:
- [     9.9537722399999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.9537722399999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.9537722399999993 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5002169700000000,  0.5894342200000000,  0.8485934600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0002169700000000,  0.9105657800000000,  0.1514065400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4997830300000000,  0.0894342200000000,  0.6514065400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9105657800000000,  0.1514065400000000,  0.0002169700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6514065400000000,  0.4997830300000000,  0.0894342200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1514065400000000,  0.0002169700000000,  0.9105657800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5894342200000000,  0.8485934600000000,  0.5002169700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8485934600000000,  0.5002169700000000,  0.5894342200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0894342200000000,  0.6514065400000000,  0.4997830300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4105657800000000,  0.3485934600000000,  0.9997830300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3485934600000000,  0.9997830300000000,  0.4105657800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9997830300000000,  0.4105657800000000,  0.3485934600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4758123600000000,  0.9446654200000000,  0.2085782500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9758123600000000,  0.5553345800000000,  0.7914217500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5241876400000000,  0.4446654200000000,  0.2914217500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5553345800000000,  0.7914217500000000,  0.9758123600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2914217500000000,  0.5241876400000000,  0.4446654200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7914217500000000,  0.9758123600000000,  0.5553345800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5796341900000000,  0.6753631000000000,  0.2432485700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9446654200000000,  0.2085782500000000,  0.4758123600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4446654200000000,  0.2914217500000000,  0.5241876400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0553345800000000,  0.7085782500000000,  0.0241876400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7085782500000000,  0.0241876400000000,  0.0553345800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0241876400000000,  0.0553345800000000,  0.7085782500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3246369000000000,  0.7432485700000000,  0.9203658100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8246369000000000,  0.7567514300000000,  0.0796341900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6753631000000000,  0.2432485700000000,  0.5796341900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7567514300000000,  0.0796341900000000,  0.8246369000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0136283200000000,  0.1930076800000000,  0.2472258800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2472258800000000,  0.0136283200000000,  0.1930076800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1930076800000000,  0.2472258800000000,  0.0136283200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3069923200000000,  0.7527741200000000,  0.5136283200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7472258800000000,  0.4863716800000000,  0.8069923200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8069923200000000,  0.7472258800000000,  0.4863716800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2527741200000000,  0.9863716800000000,  0.6930076800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7527741200000000,  0.5136283200000000,  0.3069923200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6930076800000000,  0.2527741200000000,  0.9863716800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5136283200000000,  0.3069923200000000,  0.7527741200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9863716800000000,  0.6930076800000000,  0.2527741200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4863716800000000,  0.8069923200000000,  0.7472258800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1753631000000000,  0.2567514300000000,  0.4203658100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4203658100000000,  0.1753631000000000,  0.2567514300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2567514300000000,  0.4203658100000000,  0.1753631000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2432485700000000,  0.5796341900000000,  0.6753631000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9203658100000000,  0.3246369000000000,  0.7432485700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7432485700000000,  0.9203658100000000,  0.3246369000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0796341900000000,  0.8246369000000000,  0.7567514300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2085782500000000,  0.4758123600000000,  0.9446654200000000 ]
  mass: 15.999400
- symbol: Mg # 49
  coordinates: [  0.1512385700000000,  0.6512385700000000,  0.8487614300000000 ]
  mass: 24.305000
- symbol: Mg # 50
  coordinates: [  0.0853609200000000,  0.0853609200000000,  0.0853609200000000 ]
  mass: 24.305000
- symbol: Mg # 51
  coordinates: [  0.4146390800000000,  0.9146390800000000,  0.5853609200000000 ]
  mass: 24.305000
- symbol: Mg # 52
  coordinates: [  0.5853609200000000,  0.4146390800000000,  0.9146390800000000 ]
  mass: 24.305000
- symbol: Mg # 53
  coordinates: [  0.9146390800000000,  0.5853609200000000,  0.4146390800000000 ]
  mass: 24.305000
- symbol: Mg # 54
  coordinates: [  0.3487614300000000,  0.3487614300000000,  0.3487614300000000 ]
  mass: 24.305000
- symbol: Mg # 55
  coordinates: [  0.8487614300000000,  0.1512385700000000,  0.6512385700000000 ]
  mass: 24.305000
- symbol: Mg # 56
  coordinates: [  0.6512385700000000,  0.8487614300000000,  0.1512385700000000 ]
  mass: 24.305000
- symbol: S  # 57
  coordinates: [  0.4658088800000000,  0.7310317100000000,  0.8736653500000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.2689682900000000,  0.3736653500000000,  0.0341911200000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.3736653500000000,  0.0341911200000000,  0.2689682900000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.0341911200000000,  0.2689682900000000,  0.3736653500000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.8736653500000000,  0.4658088800000000,  0.7310317100000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.7310317100000000,  0.8736653500000000,  0.4658088800000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.2310317100000000,  0.6263346500000000,  0.5341911200000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.1263346500000000,  0.9658088800000000,  0.7689682900000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.6263346500000000,  0.5341911200000000,  0.2310317100000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.7689682900000000,  0.1263346500000000,  0.9658088800000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.9658088800000000,  0.7689682900000000,  0.1263346500000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.5341911200000000,  0.2310317100000000,  0.6263346500000000 ]
  mass: 32.065000
- symbol: K  # 69
  coordinates: [  0.2012073600000000,  0.2987926400000000,  0.7012073599999999 ]
  mass: 39.098300
- symbol: K  # 70
  coordinates: [  0.2987926400000000,  0.7012073599999999,  0.2012073600000000 ]
  mass: 39.098300
- symbol: K  # 71
  coordinates: [  0.7012073599999999,  0.2012073600000000,  0.2987926400000000 ]
  mass: 39.098300
- symbol: K  # 72
  coordinates: [  0.7987926400000001,  0.7987926400000001,  0.7987926400000001 ]
  mass: 39.098300
- symbol: K  # 73
  coordinates: [  0.4330601300000000,  0.0669398700000000,  0.9330601300000000 ]
  mass: 39.098300
- symbol: K  # 74
  coordinates: [  0.0669398700000000,  0.9330601300000000,  0.4330601300000000 ]
  mass: 39.098300
- symbol: K  # 75
  coordinates: [  0.9330601300000000,  0.4330601300000000,  0.0669398700000000 ]
  mass: 39.098300
- symbol: K  # 76
  coordinates: [  0.5669398700000000,  0.5669398700000000,  0.5669398700000000 ]
  mass: 39.098300
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
- 73
- 74
- 75
- 76

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