Materials id 554505 / KHo(PO3)4 / C2/c (15)

Phonon band structure

../../_images/mp-554505-band.png

Phonon DOS

../../_images/mp-554505-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554505-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8169487000000002,     0.0000000000000000,    -0.0193518300000000 ] # a
- [     0.0000000000000000,    12.3818116699999994,     0.0000000000000000 ] # b
- [    -3.7492212000000000,     0.0000000000000000,     9.7159546399999996 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.5000000000000000,  0.6858130099999999,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0000000000000000,  0.8141869900000001,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.0000000000000000,  0.1858130100000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.5000000000000000,  0.3141869900000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: Ho # 5
  coordinates: [  0.5000000000000000,  0.6192690600000000,  0.2500000000000000 ]
  mass: 164.930320
- symbol: Ho # 6
  coordinates: [  0.0000000000000000,  0.8807309400000000,  0.7500000000000000 ]
  mass: 164.930320
- symbol: Ho # 7
  coordinates: [  0.0000000000000000,  0.1192690600000000,  0.2500000000000000 ]
  mass: 164.930320
- symbol: Ho # 8
  coordinates: [  0.5000000000000000,  0.3807309400000000,  0.7500000000000000 ]
  mass: 164.930320
- symbol: P  # 9
  coordinates: [  0.7215298000000000,  0.9751894100000000,  0.9419237200000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.7215298000000000,  0.0248105900000000,  0.4419237200000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.7784702000000000,  0.4751894100000000,  0.5580762800000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.4557844400000000,  0.8291020000000000,  0.0050263400000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.5442155600000000,  0.8291020000000000,  0.4949736600000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.0442155600000000,  0.6708980000000000,  0.9949736600000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.9557844400000000,  0.6708980000000000,  0.5050263400000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.7784702000000000,  0.5248105900000000,  0.0580762800000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.2215298000000000,  0.4751894100000000,  0.9419237200000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.2215298000000000,  0.5248105900000000,  0.4419237200000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.2784702000000000,  0.9751894100000000,  0.5580762800000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.9557844400000000,  0.3291020000000000,  0.0050263400000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.0442155600000000,  0.3291020000000000,  0.4949736600000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.5442155600000000,  0.1708980000000000,  0.9949736600000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.4557844400000000,  0.1708980000000000,  0.5050263400000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.2784702000000000,  0.0248105900000000,  0.0580762800000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.3996248800000000,  0.8695198000000000,  0.5633889600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8560162600000000,  0.9900102300000000,  0.0861138400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7160719300000000,  0.5326866000000000,  0.1765525400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6439837400000000,  0.5099897700000000,  0.9138861600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7839280700000000,  0.0326866000000000,  0.3234474600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7849900100000000,  0.3017153200000000,  0.8856280399999999 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8560162600000000,  0.0099897700000000,  0.5861138400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9310704200000000,  0.4304170100000000,  0.0915225100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7839280700000000,  0.9673134000000000,  0.8234474600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5689295800000000,  0.0695829900000000,  0.9084774900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6439837400000000,  0.4900102300000000,  0.4138861600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7150099900000000,  0.1982846800000000,  0.1143719600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7849900100000000,  0.6982846800000000,  0.3856280400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0544751500000000,  0.7572954000000000,  0.6052228500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6003751200000000,  0.8695198000000000,  0.9366110400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4455248500000000,  0.7427046000000000,  0.3947771500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1003751200000000,  0.6304802000000000,  0.4366110400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5544751500000000,  0.7427046000000000,  0.1052228500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9455248500000000,  0.7572954000000000,  0.8947771500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8996248800000000,  0.6304802000000000,  0.0633889600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9310704200000000,  0.5695829900000000,  0.5915225100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5689295800000000,  0.9304170100000000,  0.4084774900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7150099900000000,  0.8017153200000000,  0.6143719600000001 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7160719300000000,  0.4673134000000000,  0.6765525400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8996248800000000,  0.3695198000000000,  0.5633889600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3560162600000000,  0.4900102300000000,  0.0861138400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2160719300000000,  0.0326866000000000,  0.1765525400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1439837400000000,  0.0099897700000000,  0.9138861600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2839280700000000,  0.5326866000000000,  0.3234474600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2849900100000000,  0.8017153200000000,  0.8856280399999999 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3560162600000000,  0.5099897700000000,  0.5861138400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4310704200000000,  0.9304170100000000,  0.0915225100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2839280700000000,  0.4673134000000000,  0.8234474600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0689295800000000,  0.5695829900000000,  0.9084774900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1439837400000000,  0.9900102300000000,  0.4138861600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2150099900000000,  0.6982846800000000,  0.1143719600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2849900100000000,  0.1982846800000000,  0.3856280400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.5544751500000000,  0.2572954000000000,  0.6052228500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1003751200000000,  0.3695198000000000,  0.9366110400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9455248500000000,  0.2427046000000000,  0.3947771500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6003751200000000,  0.1304802000000000,  0.4366110400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0544751500000000,  0.2427046000000000,  0.1052228500000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.4455248500000000,  0.2572954000000000,  0.8947771500000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.3996248800000000,  0.1304802000000000,  0.0633889600000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.4310704200000000,  0.0695829900000000,  0.5915225100000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.0689295800000000,  0.4304170100000000,  0.4084774900000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2150099900000000,  0.3017153200000000,  0.6143719600000001 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2160719300000000,  0.9673134000000000,  0.6765525400000000 ]
  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