Materials id 29215 / Te4P2O13 / P2_1/c (14)

Phonon band structure

../../_images/mp-29215-band.png

Phonon DOS

../../_images/mp-29215-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29215-tprops.png

POSCAR.yaml

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

lattice:
- [    11.2309197699999999,     0.0000000000000000,    -0.0561451000000000 ] # a
- [     0.0000000000000000,     4.6472483599999999,     0.0000000000000000 ] # b
- [   -10.0518040299999996,     0.0000000000000000,    20.0433020699999993 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0935046400000000,  0.1613973500000000,  0.6429952900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9064953600000000,  0.6613973500000000,  0.8570047100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9064953600000000,  0.8386026500000000,  0.3570047100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0935046400000000,  0.3386026500000000,  0.1429952900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1499920700000000,  0.4087747900000000,  0.9285907400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8500079300000000,  0.9087747900000001,  0.5714092600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8500079300000000,  0.5912252099999999,  0.0714092600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1499920700000000,  0.0912252100000000,  0.4285907400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3066107800000000,  0.0598454700000000,  0.1525661300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6933892200000000,  0.5598454700000000,  0.3474338700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6933892200000000,  0.9401545300000000,  0.8474338700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3066107800000000,  0.4401545300000000,  0.6525661300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4596305600000000,  0.3299942100000000,  0.2659516600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5403694400000000,  0.8299942100000000,  0.2340483400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5403694400000000,  0.6700057900000000,  0.7340483400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4596305600000000,  0.1700057900000000,  0.7659516600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9340150400000000,  0.3413740700000000,  0.4262492400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0659849600000000,  0.8413740700000000,  0.0737507600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9371115800000001,  0.0503138800000000,  0.7036878000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0659849600000000,  0.6586259300000000,  0.5737507600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6831540000000000,  0.0161040300000000,  0.6304880000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3168460000000000,  0.5161040300000000,  0.8695120000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3168460000000000,  0.9838959700000000,  0.3695120000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6831540000000000,  0.4838959700000000,  0.1304880000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5068523600000000,  0.0657625000000000,  0.8978944500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4931476400000000,  0.5657624999999999,  0.6021055500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4931476400000000,  0.9342375000000001,  0.1021055500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5068523600000000,  0.4342375000000000,  0.3978944500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7536422600000000,  0.0346949200000000,  0.9797493500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2463577400000000,  0.5346949200000000,  0.5202506500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2463577400000000,  0.9653050800000000,  0.0202506500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7536422600000000,  0.4653050800000000,  0.4797493500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6632223100000000,  0.4788451600000000,  0.9037987700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3367776900000000,  0.9788451600000000,  0.5962012300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3367776900000000,  0.5211548400000000,  0.0962012300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6632223100000000,  0.0211548400000000,  0.4037987700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6030056400000000,  0.3718877900000000,  0.9985766600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3969943600000000,  0.8718877900000001,  0.5014233400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3969943600000000,  0.6281122099999999,  0.0014233400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6030056400000000,  0.1281122100000000,  0.4985766600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8105468000000000,  0.0235374100000000,  0.1353795100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1894532000000000,  0.5235374100000000,  0.3646204900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1894532000000000,  0.9764625900000000,  0.8646204900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8105468000000000,  0.4764625900000000,  0.6353795100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7735156300000000,  0.1921014200000000,  0.2347450500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2264843700000000,  0.6921014200000000,  0.2652549500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2264843700000000,  0.8078985800000000,  0.7652549500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7735156300000000,  0.3078985800000000,  0.7347450500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9371115800000001,  0.4496861200000000,  0.2036878000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0628884200000000,  0.9496861200000000,  0.2963122000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0628884200000000,  0.5503138800000000,  0.7963122000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9340150400000000,  0.1586259300000000,  0.9262492400000000 ]
  mass: 15.999400
- symbol: P  # 53
  coordinates: [  0.8048579900000000,  0.2161605500000000,  0.6787611900000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.1951420100000000,  0.7161605500000000,  0.8212388100000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.1951420100000000,  0.7838394500000000,  0.3212388100000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.8048579900000000,  0.2838394500000000,  0.1787611900000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.6330658000000000,  0.2578239000000000,  0.4424771300000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.3669342000000000,  0.7578239000000000,  0.0575228700000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.3669342000000000,  0.7421761000000000,  0.5575228700000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.6330658000000000,  0.2421761000000000,  0.9424771300000000 ]
  mass: 30.973762
- symbol: Te # 61
  coordinates: [  0.6824260599999999,  0.7589735600000000,  0.5605232300000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.3175739400000000,  0.2589735600000000,  0.9394767700000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.3175739400000000,  0.2410264400000000,  0.4394767700000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.6824260599999999,  0.7410264400000000,  0.0605232300000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.9777912400000000,  0.3008738200000000,  0.8495380100000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.0222087600000000,  0.8008738200000000,  0.6504619900000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.0222087600000000,  0.6991261800000000,  0.1504619900000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.9777912400000000,  0.1991261800000000,  0.3495380100000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.1525405200000000,  0.2023736900000000,  0.0741669600000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.8474594800000000,  0.7023736900000001,  0.4258330400000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.8474594800000000,  0.7976263099999999,  0.9258330400000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.1525405200000000,  0.2976263100000000,  0.5741669600000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.5087094300000000,  0.6945797900000000,  0.3110307500000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.4912905700000000,  0.1945797900000000,  0.1889692500000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.4912905700000000,  0.3054202100000000,  0.6889692500000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.5087094300000000,  0.8054202100000000,  0.8110307500000000 ]
  mass: 127.600000
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