Materials id 559020 / KBi(PO3)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-559020-band.png

Phonon DOS

../../_images/mp-559020-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559020-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4804813200000009,     0.0000000000000000,    -0.0008729100000000 ] # a
- [     0.0000000000000000,     9.0457857799999992,     0.0000000000000000 ] # b
- [    -7.5185326400000001,     0.0000000000000000,    10.4106049800000005 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.2526589200000000,  0.0732670800000000,  0.0449283600000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.2526589200000000,  0.4267329200000000,  0.5449283600000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.7473410800000000,  0.5732670800000000,  0.4550716400000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.7473410800000000,  0.9267329200000000,  0.9550716400000000 ]
  mass: 39.098300
- symbol: Bi # 5
  coordinates: [  0.3142291000000000,  0.7745826600000000,  0.3136687300000000 ]
  mass: 208.980400
- symbol: Bi # 6
  coordinates: [  0.6857709000000000,  0.2254173400000000,  0.6863312700000000 ]
  mass: 208.980400
- symbol: Bi # 7
  coordinates: [  0.6857709000000000,  0.2745826600000000,  0.1863312700000000 ]
  mass: 208.980400
- symbol: Bi # 8
  coordinates: [  0.3142291000000000,  0.7254173400000000,  0.8136687300000000 ]
  mass: 208.980400
- symbol: P  # 9
  coordinates: [  0.1968953500000000,  0.8940759500000000,  0.5181505400000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.0185372500000000,  0.0222073100000000,  0.2664751500000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.8031046500000000,  0.1059240500000000,  0.4818494600000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.3186735700000000,  0.3300278500000000,  0.8576935000000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.3186735700000000,  0.1699721500000000,  0.3576935000000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.0185372500000000,  0.4777926900000000,  0.7664751500000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.8031046500000000,  0.3940759500000000,  0.9818494600000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.6813264300000000,  0.8300278500000000,  0.6423065000000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.6145660300000000,  0.5943499100000000,  0.7591798700000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.6145660300000000,  0.9056500900000000,  0.2591798700000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.3854339700000000,  0.0943499100000000,  0.7408201300000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.9814627500000001,  0.5222073100000000,  0.2335248500000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.1968953500000000,  0.6059240500000000,  0.0181505400000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.9814627500000001,  0.9777926900000000,  0.7335248500000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.6813264300000000,  0.6699721500000000,  0.1423065000000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.3854339700000000,  0.4056500900000000,  0.2408201300000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.8515619200000000,  0.8477983600000000,  0.6695666100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7275289200000000,  0.7950489500000000,  0.2484475600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6370590300000000,  0.9660981100000000,  0.6812953400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4853916100000000,  0.6839407000000000,  0.7451537300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9647284300000000,  0.4526143700000000,  0.1103210700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4307512200000000,  0.5362423100000000,  0.3278861900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0352715700000000,  0.5473856300000000,  0.8896789300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4222640500000000,  0.2354351300000000,  0.4894700500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5692487800000000,  0.0362423100000000,  0.1721138100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7275289200000000,  0.7049510500000000,  0.7484475600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2591050400000000,  0.4505715800000000,  0.0938118000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3058913800000000,  0.6533060100000000,  0.9849994600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4307512200000000,  0.9637576900000000,  0.8278861900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1484380800000000,  0.1522016400000000,  0.3304333900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3629409700000000,  0.4660981100000000,  0.8187046600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3629409700000000,  0.0339018900000000,  0.3187046600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5692487800000000,  0.4637576900000000,  0.6721138100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9403855800000001,  0.0891181600000000,  0.7966582500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2591050400000000,  0.0494284200000000,  0.5938118000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1419088000000000,  0.9102219600000000,  0.8173262600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9647284300000000,  0.0473856300000000,  0.6103210700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1484380800000000,  0.3477983600000000,  0.8304333900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2724710800000000,  0.2049510500000000,  0.7515524400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8427084200000000,  0.2114313500000000,  0.4147135900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5777359500000000,  0.7354351300000000,  0.0105299500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4222640500000000,  0.2645648700000000,  0.9894700500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8580912000000001,  0.4102219600000000,  0.6826737400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5146083900000000,  0.3160593000000000,  0.2548462700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7408949600000000,  0.9505715800000000,  0.4061882000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6941086200000000,  0.3466939900000000,  0.0150005400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0596144200000000,  0.5891181599999999,  0.7033417500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1572915800000000,  0.7885686500000000,  0.5852864100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9403855800000001,  0.4108818400000000,  0.2966582500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1572915800000000,  0.7114313500000000,  0.0852864100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8515619200000000,  0.6522016400000000,  0.1695666100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5777359500000000,  0.7645648700000000,  0.5105299500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8427084200000000,  0.2885686500000000,  0.9147135900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1419088000000000,  0.5897780400000000,  0.3173262600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.0352715700000000,  0.9526143700000000,  0.3896789300000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0596144200000000,  0.9108818400000001,  0.2033417500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.5146083900000000,  0.1839407000000000,  0.7548462700000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2724710800000000,  0.2950489500000000,  0.2515524400000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.4853916100000000,  0.8160593000000000,  0.2451537300000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.6370590300000000,  0.5339018900000000,  0.1812953400000000 ]
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- symbol: O  # 69
  coordinates: [  0.8580912000000001,  0.0897780400000000,  0.1826737400000000 ]
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- symbol: O  # 70
  coordinates: [  0.7408949600000000,  0.5494284200000000,  0.9061882000000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.3058913800000000,  0.8466939900000000,  0.4849994600000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.6941086200000000,  0.1533060100000000,  0.5150005400000000 ]
  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

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