Materials id 559610 / Rb2NaAl2(PO4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-559610-band.png

Phonon DOS

../../_images/mp-559610-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559610-tprops.png

POSCAR.yaml

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

lattice:
- [     4.8614434500000003,     0.0000000000000000,    -0.0056089000000000 ] # a
- [     0.0000000000000000,     8.2217521799999993,     0.0000000000000000 ] # b
- [    -0.2794063200000000,     0.0000000000000000,    28.4678911200000009 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.2366242700000000,  0.5206926400000000,  0.8291543099999999 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.2246228000000000,  0.8569105299999999,  0.9526923400000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.7633757300000000,  0.4793073600000000,  0.1708456900000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.2366242700000000,  0.9793073600000000,  0.3291543100000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.2246228000000000,  0.6430894700000001,  0.4526923400000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.7753772000000000,  0.1430894700000000,  0.0473076600000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.7633757300000000,  0.0206926400000000,  0.6708456900000001 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.7753772000000000,  0.3569105300000000,  0.5473076600000000 ]
  mass: 85.467800
- symbol: Na # 9
  coordinates: [  0.2803025700000000,  0.4476464400000000,  0.0461549000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.7196974300000000,  0.5523535600000000,  0.9538451000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7196974300000000,  0.9476464400000000,  0.4538451000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.2803025700000000,  0.0523535600000000,  0.5461549000000000 ]
  mass: 22.989769
- symbol: Al # 13
  coordinates: [  0.2314374800000000,  0.9686268500000000,  0.7929544300000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.3138435100000000,  0.8126638800000000,  0.1044425700000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.6861564900000000,  0.3126638800000000,  0.3955574300000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.7685625200000000,  0.4686268500000000,  0.7070455700000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.2314374800000000,  0.5313731500000000,  0.2929544300000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.7685625200000000,  0.0313731500000000,  0.2070455700000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.6861564900000000,  0.1873361200000000,  0.8955574300000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.3138435100000000,  0.6873361200000000,  0.6044425700000000 ]
  mass: 26.981539
- symbol: P  # 21
  coordinates: [  0.2585227900000000,  0.1619136200000000,  0.1426464000000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.7414772100000000,  0.8380863800000000,  0.8573536000000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.1969296000000000,  0.3093486800000000,  0.9518753200000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.7414772100000000,  0.6619136200000000,  0.3573536000000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.2585227900000000,  0.3380863800000000,  0.6426464000000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.7257709000000000,  0.2852568300000000,  0.2912680300000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.2742291000000000,  0.7147431700000000,  0.7087319700000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.8030704000000000,  0.6906513200000000,  0.0481246800000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.1969296000000000,  0.1906513200000000,  0.4518753200000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.7257709000000000,  0.2147431700000000,  0.7912680300000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.8030704000000000,  0.8093486800000000,  0.5481246800000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.2742291000000000,  0.7852568300000000,  0.2087319700000000 ]
  mass: 30.973762
- symbol: O  # 33
  coordinates: [  0.3491956900000000,  0.2521524900000000,  0.9062899800000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2545444600000000,  0.6264459800000000,  0.2365868700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9182655700000000,  0.4145932200000000,  0.2718647900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2803415600000000,  0.2921222800000000,  0.4943898200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2545444600000000,  0.8735540200000000,  0.7365868700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6508043100000001,  0.7521524900000000,  0.5937100199999999 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7307097100000000,  0.8247635300000000,  0.3821456200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9182655700000000,  0.0854067800000000,  0.7718647900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5762143199999999,  0.6579910200000000,  0.7069607200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7653969700000000,  0.5079274499999999,  0.0410980900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9634104100000001,  0.3710371300000000,  0.6608459700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3491956900000000,  0.2478475100000000,  0.4062899800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2346030300000000,  0.0079274500000000,  0.4589019100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8820119199999999,  0.2760651100000000,  0.9407994800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6508043100000001,  0.7478475100000000,  0.0937100200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8110813700000000,  0.2634723300000000,  0.8425464800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1889186300000000,  0.7365276700000000,  0.1574535200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7454555400000000,  0.1264459800000000,  0.2634131300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7454555400000000,  0.3735540200000000,  0.7634131300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5316357600000000,  0.6480527300000000,  0.3171341500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0817344300000000,  0.5854067800000000,  0.7281352100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8110813700000000,  0.2365276700000000,  0.3425464800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0365895900000000,  0.6289628700000000,  0.3391540300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2692902900000000,  0.3247635300000000,  0.1178543800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1179880800000000,  0.7239348900000000,  0.0592005200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4683642400000000,  0.3519472700000000,  0.6828658500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2803415600000000,  0.2078777200000000,  0.9943898200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2692902900000000,  0.1752364700000000,  0.6178543800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7196584400000000,  0.7921222800000000,  0.0056101800000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6871882400000000,  0.5250416700000000,  0.3955575400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5762143199999999,  0.8420089800000000,  0.2069607200000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4237856800000000,  0.3420089800000000,  0.2930392800000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6871882400000000,  0.9749583300000000,  0.8955575400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.7307097100000000,  0.6752364700000000,  0.8821456200000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.1889186300000000,  0.7634723300000000,  0.6574535200000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7653969700000000,  0.9920725500000001,  0.5410980900000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.1179880800000000,  0.7760651100000000,  0.5592005200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.7196584400000000,  0.7078777200000000,  0.5056101800000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.9634104100000001,  0.1289628700000000,  0.1608459700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.8820119199999999,  0.2239348900000000,  0.4407994800000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.0817344300000000,  0.9145932200000000,  0.2281352100000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.4237856800000000,  0.1579910200000000,  0.7930392800000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.3128117600000000,  0.0250416700000000,  0.1044424600000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.3128117600000000,  0.4749583300000000,  0.6044424600000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.2346030300000000,  0.4920725500000000,  0.9589019100000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.0365895900000000,  0.8710371300000000,  0.8391540300000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.4683642400000000,  0.1480527300000000,  0.1828658500000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.5316357600000000,  0.8519472700000000,  0.8171341500000000 ]
  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
- 79
- 80

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