Materials id 23621 / NaBi(PO3)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-23621-band.png

Phonon DOS

../../_images/mp-23621-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23621-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2070225800000003,     0.0000000000000000,     0.0122742300000000 ] # a
- [     0.0000000000000000,    13.1412247799999999,     0.0000000000000000 ] # b
- [    -7.1338075099999996,     0.0000000000000000,     9.8819151200000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3523608300000000,  0.5229338700000000,  0.6350828600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6476391700000000,  0.0229338700000000,  0.8649171400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6476391700000000,  0.4770661300000000,  0.3649171400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3523608300000000,  0.9770661300000000,  0.1350828600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3394795600000000,  0.3389561100000000,  0.5828531900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6605204400000000,  0.8389561100000000,  0.9171468100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6605204400000000,  0.6610438900000000,  0.4171468100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3394795600000000,  0.1610438900000000,  0.0828531900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3214378300000000,  0.7123787499999999,  0.6051795599999999 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6785621700000000,  0.2123787500000000,  0.8948204400000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6785621700000000,  0.2876212500000000,  0.3948204400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3214378300000000,  0.7876212500000001,  0.1051795600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2005010200000000,  0.3343309500000000,  0.2905942700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7994989800000000,  0.8343309500000000,  0.2094057300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7994989800000000,  0.6656690500000000,  0.7094057300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2005010200000000,  0.1656690500000000,  0.7905942700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5302677400000000,  0.6334996100000000,  0.8455321000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0950710700000000,  0.3535751400000000,  0.9006216800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4697322600000000,  0.1334996100000000,  0.6544679000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5302677400000000,  0.8665003900000000,  0.3455321000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3594660600000000,  0.3925216900000000,  0.7925141300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6405339400000000,  0.8925216900000000,  0.7074858700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6405339400000000,  0.6074783100000000,  0.2074858700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3594660600000000,  0.1074783100000000,  0.2925141300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7905410700000000,  0.1891835400000000,  0.1510255100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2094589300000000,  0.6891835400000000,  0.3489744900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2094589300000000,  0.8108164600000000,  0.8489744900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7905410700000000,  0.3108164600000000,  0.6510255100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0977910400000000,  0.8734780300000000,  0.1695521200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9022089599999999,  0.3734780300000000,  0.3304478800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9022089599999999,  0.1265219700000000,  0.8304478800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0977910400000000,  0.6265219700000000,  0.6695521200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9293326200000001,  0.0126685600000000,  0.2121756200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0706673800000000,  0.5126685600000001,  0.2878243800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0706673800000000,  0.9873314399999999,  0.7878243800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9293326200000001,  0.4873314400000000,  0.7121756200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8049933100000000,  0.1081354600000000,  0.5907443999999999 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1950066900000000,  0.6081354600000000,  0.9092556000000001 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1950066900000000,  0.8918645400000000,  0.4092556000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8049933100000000,  0.3918645400000000,  0.0907444000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7025118400000000,  0.0810972300000000,  0.2906336700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2974881600000000,  0.5810972300000000,  0.2093663300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2974881600000000,  0.9189027700000000,  0.7093663300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7025118400000000,  0.4189027700000000,  0.7906336700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0950710700000000,  0.1464248600000000,  0.4006216800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9049289300000000,  0.6464248600000000,  0.0993783200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9049289300000000,  0.8535751400000000,  0.5993783200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4697322600000000,  0.3665003900000000,  0.1544679000000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.0632969900000000,  0.2229296300000000,  0.5633165500000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.9367030100000000,  0.7229296300000000,  0.9366834500000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.9367030100000000,  0.7770703700000000,  0.4366834500000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.0632969900000000,  0.2770703700000000,  0.0633165500000000 ]
  mass: 22.989769
- symbol: P  # 53
  coordinates: [  0.8882369400000000,  0.3850966100000000,  0.7649103300000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.6554993600000000,  0.1292884600000000,  0.8030728499999999 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.6554993600000000,  0.3707115400000000,  0.3030728500000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.3445006400000000,  0.8707115400000000,  0.1969271500000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.9909449500000000,  0.3978816500000000,  0.2401366800000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.0090550500000000,  0.8978816500000000,  0.2598633200000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.0090550500000000,  0.6021183500000000,  0.7598633200000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.9909449500000000,  0.1021183500000000,  0.7401366800000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.3445006400000000,  0.6292884600000000,  0.6969271500000001 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.1117630600000000,  0.8850966100000000,  0.7350896700000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.4291104000000000,  0.0896967800000000,  0.1996308700000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.8882369400000000,  0.1149033900000000,  0.2649103300000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.4291104000000000,  0.4103032200000000,  0.6996308700000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.5708896000000000,  0.9103032200000000,  0.8003691300000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.5708896000000000,  0.5896967800000000,  0.3003691300000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.1117630600000000,  0.6149033900000000,  0.2350896700000000 ]
  mass: 30.973762
- symbol: Bi # 69
  coordinates: [  0.4639342500000000,  0.2186129800000000,  0.4769396500000000 ]
  mass: 208.980400
- symbol: Bi # 70
  coordinates: [  0.5360657500000000,  0.7186129800000000,  0.0230603500000000 ]
  mass: 208.980400
- symbol: Bi # 71
  coordinates: [  0.5360657500000000,  0.7813870200000000,  0.5230603500000000 ]
  mass: 208.980400
- symbol: Bi # 72
  coordinates: [  0.4639342500000000,  0.2813870200000000,  0.9769396500000000 ]
  mass: 208.980400
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