Materials id 27127 / Te4O9 / R-3 (148)

Phonon band structure

../../_images/mp-27127-band.png

Phonon DOS

../../_images/mp-27127-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-27127-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3393389500000001,    -0.0000001200000000,     0.0000000000000000 ] # a
- [    -4.6696693600000003,     8.0881048399999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.5410631000000006 ] # c
points:
- symbol: Te # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1523887100000000 ]
  mass: 127.600000
- symbol: Te # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5142779600000000 ]
  mass: 127.600000
- symbol: Te # 3
  coordinates: [  0.4060050100000000,  0.3534004900000000,  0.7524793800000000 ]
  mass: 127.600000
- symbol: Te # 4
  coordinates: [  0.6465995100000000,  0.0526045200000000,  0.7524793800000000 ]
  mass: 127.600000
- symbol: Te # 5
  coordinates: [  0.9473954800000000,  0.5939949900000000,  0.7524793800000000 ]
  mass: 127.600000
- symbol: Te # 6
  coordinates: [  0.9273283300000000,  0.3132661700000000,  0.9141872800000000 ]
  mass: 127.600000
- symbol: Te # 7
  coordinates: [  0.6867338300000000,  0.6140621400000000,  0.9141872800000000 ]
  mass: 127.600000
- symbol: Te # 8
  coordinates: [  0.3859378600000000,  0.0726716700000000,  0.9141872800000000 ]
  mass: 127.600000
- symbol: Te # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4857220400000000 ]
  mass: 127.600000
- symbol: Te # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8476112900000000 ]
  mass: 127.600000
- symbol: Te # 11
  coordinates: [  0.0726716700000000,  0.6867338300000000,  0.0858127200000000 ]
  mass: 127.600000
- symbol: Te # 12
  coordinates: [  0.3132661700000000,  0.3859378600000000,  0.0858127200000000 ]
  mass: 127.600000
- symbol: Te # 13
  coordinates: [  0.6140621400000000,  0.9273283300000000,  0.0858127200000000 ]
  mass: 127.600000
- symbol: Te # 14
  coordinates: [  0.5939949900000000,  0.6465995100000000,  0.2475206200000000 ]
  mass: 127.600000
- symbol: Te # 15
  coordinates: [  0.3534004900000000,  0.9473954800000000,  0.2475206200000000 ]
  mass: 127.600000
- symbol: Te # 16
  coordinates: [  0.0526045200000000,  0.4060050100000000,  0.2475206200000000 ]
  mass: 127.600000
- symbol: Te # 17
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8190553800000000 ]
  mass: 127.600000
- symbol: Te # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1809446200000000 ]
  mass: 127.600000
- symbol: Te # 19
  coordinates: [  0.7393383400000000,  0.0200671600000000,  0.4191460500000000 ]
  mass: 127.600000
- symbol: Te # 20
  coordinates: [  0.9799328400000000,  0.7192711899999999,  0.4191460500000000 ]
  mass: 127.600000
- symbol: Te # 21
  coordinates: [  0.2807288100000000,  0.2606616600000000,  0.4191460500000000 ]
  mass: 127.600000
- symbol: Te # 22
  coordinates: [  0.2606616600000000,  0.9799328400000000,  0.5808539500000000 ]
  mass: 127.600000
- symbol: Te # 23
  coordinates: [  0.0200671600000000,  0.2807288100000000,  0.5808539500000000 ]
  mass: 127.600000
- symbol: Te # 24
  coordinates: [  0.7192711899999999,  0.7393383400000000,  0.5808539500000000 ]
  mass: 127.600000
- symbol: O  # 25
  coordinates: [  0.0319268100000000,  0.1802410600000000,  0.9009950000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8197589400000000,  0.8516857600000000,  0.9009950000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1483142400000000,  0.9680731900000000,  0.9009950000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3014065200000000,  0.4864256100000000,  0.7656716700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5135743900000000,  0.8149809099999999,  0.7656716700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1850190900000000,  0.6985934800000000,  0.7656716700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8211886800000000,  0.3130533500000000,  0.5932751500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6869466500000000,  0.5081353300000000,  0.5932751500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4918646700000000,  0.1788113200000000,  0.5932751500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5121446500000000,  0.3536133100000000,  0.0733915100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6463866900000000,  0.1585313400000000,  0.0733915100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8414686600000000,  0.4878553500000000,  0.0733915100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9203045900000000,  0.3592034500000000,  0.7855864400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6407965500000000,  0.5611011299999999,  0.7855864400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4388988700000000,  0.0796954100000000,  0.7855864400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4130287400000000,  0.3074632100000000,  0.8810802200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6925367900000000,  0.1055655400000000,  0.8810802200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8944344600000000,  0.5869712600000000,  0.8810802200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6985934800000000,  0.5135743900000000,  0.2343283300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4864256100000000,  0.1850190900000000,  0.2343283300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8149809099999999,  0.3014065200000000,  0.2343283300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9680731900000000,  0.8197589400000000,  0.0990050000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1802410600000000,  0.1483142400000000,  0.0990050000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8516857600000000,  0.0319268100000000,  0.0990050000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4878553500000000,  0.6463866900000000,  0.9266084900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3536133100000000,  0.8414686600000000,  0.9266084900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1585313400000000,  0.5121446500000000,  0.9266084900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1788113200000000,  0.6869466500000000,  0.4067248500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3130533500000000,  0.4918646700000000,  0.4067248500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5081353300000000,  0.8211886800000000,  0.4067248500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5869712600000000,  0.6925367900000000,  0.1189197800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3074632100000000,  0.8944344600000000,  0.1189197800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1055655400000000,  0.4130287400000000,  0.1189197800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0796954100000000,  0.6407965500000000,  0.2144135600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3592034500000000,  0.4388988700000000,  0.2144135600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5611011299999999,  0.9203045900000000,  0.2144135600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3652601400000000,  0.8469077200000000,  0.5676616600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1530922800000000,  0.5183524200000000,  0.5676616600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4816475800000000,  0.6347398600000000,  0.5676616600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6347398600000000,  0.1530922800000000,  0.4323383400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8469077200000000,  0.4816475800000000,  0.4323383400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.5183524200000000,  0.3652601400000000,  0.4323383400000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.1545220100000000,  0.9797200200000000,  0.2599418200000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0202799800000000,  0.1748019900000000,  0.2599418200000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.8251980100000000,  0.8454779900000000,  0.2599418200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.8454779900000000,  0.0202799800000000,  0.7400581800000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.9797200200000000,  0.8251980100000000,  0.7400581800000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.1748019900000000,  0.1545220100000000,  0.7400581800000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.2536379200000000,  0.0258701200000000,  0.4522531100000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.9741298800000000,  0.2277677900000000,  0.4522531100000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.7722322100000000,  0.7463620800000000,  0.4522531100000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.7463620800000000,  0.9741298800000000,  0.5477468900000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.0258701200000000,  0.7722322100000000,  0.5477468900000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.2277677900000000,  0.2536379200000000,  0.5477468900000000 ]
  mass: 15.999400
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
- 77
- 78

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