Materials id 6268 / KTiPO5 / Pna2_1 (33)

Phonon band structure

../../_images/mp-6268-band.png

Phonon DOS

../../_images/mp-6268-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6268-tprops.png

POSCAR.yaml

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

lattice:
- [    12.8544647600000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.4329139700000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.5938371799999995 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7523077300000000,  0.9635746500000000,  0.8983829800000001 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2476922700000000,  0.0364253500000000,  0.3983829800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2523077300000000,  0.5364253500000000,  0.8983829800000001 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7476922700000000,  0.4635746500000000,  0.3983829800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7527862300000000,  0.0389169700000000,  0.1287428900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2472137700000000,  0.9610830299999999,  0.6287428900000001 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2527862300000000,  0.4610830300000000,  0.1287428900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7472137700000000,  0.5389169700000001,  0.6287428900000001 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6119851200000000,  0.1955072000000000,  0.9869312900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3880148800000000,  0.8044928000000000,  0.4869312900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1119851200000000,  0.3044928000000000,  0.9869312900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8880148800000000,  0.6955072000000000,  0.4869312900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6112688700000000,  0.8132373200000000,  0.0414109800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3887311300000000,  0.1867626800000000,  0.5414109800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1112688700000000,  0.6867626800000000,  0.0414109800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0944737400000000,  0.6969246400000000,  0.7404543400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8887311300000000,  0.3132373200000000,  0.5414109800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2765386500000000,  0.4497642400000000,  0.3887919600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2234613500000000,  0.9497642400000000,  0.8887919600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7765386500000000,  0.0502357600000000,  0.3887919600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7228166700000000,  0.4637451700000000,  0.1418359300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2771833300000000,  0.5362548300000000,  0.6418359300000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2228166700000000,  0.0362548300000000,  0.1418359300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7771833300000000,  0.9637451700000000,  0.6418359300000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5142397800000000,  0.4892761800000000,  0.1506889900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4857602200000000,  0.5107238200000001,  0.6506889900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0142397800000000,  0.0107238200000000,  0.1506889900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9857602200000000,  0.9892761799999999,  0.6506889900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4898051700000000,  0.4670264600000000,  0.3854516000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5101948300000000,  0.5329735400000000,  0.8854516000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9898051700000000,  0.0329735400000000,  0.3854516000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0101948300000000,  0.9670264600000000,  0.8854516000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5993090700000000,  0.1995195700000000,  0.2805950700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4006909300000000,  0.8004804300000000,  0.7805950699999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0993090700000000,  0.3004804300000000,  0.2805950700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9006909300000000,  0.6995195700000000,  0.7805950699999999 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4055262600000000,  0.1969246400000000,  0.2404543400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5944737400000000,  0.8030753600000000,  0.7404543400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9055262600000000,  0.3030753600000000,  0.2404543400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7234613500000000,  0.5502357600000000,  0.8887919600000000 ]
  mass: 15.999400
- symbol: P  # 41
  coordinates: [  0.9981071600000000,  0.8388370100000000,  0.7620730700000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.5018928400000000,  0.3388370100000000,  0.2620730700000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.4981071600000000,  0.6611629900000000,  0.7620730700000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.0018928400000000,  0.1611629900000000,  0.2620730700000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.8196840300000000,  0.5037423200000000,  0.5129541300000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.1803159700000000,  0.4962576800000000,  0.0129541300000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.3196840300000000,  0.9962576800000000,  0.5129541300000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.6803159700000000,  0.0037423200000000,  0.0129541300000000 ]
  mass: 30.973762
- symbol: K  # 49
  coordinates: [  0.6072526200000000,  0.1992942000000000,  0.5635877000000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.3747427400000000,  0.2210070500000000,  0.8094611400000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.1252572600000000,  0.7210070500000000,  0.3094611400000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.8747427400000000,  0.2789929500000000,  0.8094611400000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.6252572600000000,  0.7789929500000000,  0.3094611400000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.8927473800000000,  0.6992942000000000,  0.0635877000000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.1072526200000000,  0.3007058000000000,  0.5635877000000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.3927473800000000,  0.8007058000000000,  0.0635877000000000 ]
  mass: 39.098300
- symbol: Ti # 57
  coordinates: [  0.7453876200000000,  0.7622458900000000,  0.7559847500000000 ]
  mass: 47.867000
- symbol: Ti # 58
  coordinates: [  0.2546123800000000,  0.2377541100000000,  0.2559847500000000 ]
  mass: 47.867000
- symbol: Ti # 59
  coordinates: [  0.2453876200000000,  0.7377541100000000,  0.7559847500000000 ]
  mass: 47.867000
- symbol: Ti # 60
  coordinates: [  0.7546123800000000,  0.2622458900000000,  0.2559847500000000 ]
  mass: 47.867000
- symbol: Ti # 61
  coordinates: [  0.8718553900000000,  0.9999735400000000,  0.5063931800000000 ]
  mass: 47.867000
- symbol: Ti # 62
  coordinates: [  0.1281446100000000,  0.0000264600000000,  0.0063931800000000 ]
  mass: 47.867000
- symbol: Ti # 63
  coordinates: [  0.3718553900000000,  0.5000264600000000,  0.5063931800000000 ]
  mass: 47.867000
- symbol: Ti # 64
  coordinates: [  0.6281446100000000,  0.4999735400000000,  0.0063931800000000 ]
  mass: 47.867000
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