Materials id 13774 / NaNdSiO4 / Pna2_1 (33)

Phonon band structure

../../_images/mp-13774-band.png

Phonon DOS

../../_images/mp-13774-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13774-tprops.png

POSCAR.yaml

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

lattice:
- [    20.8059793500000012,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.2847892200000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.4973831600000000 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3912023200000000,  0.9277593800000000,  0.4495548900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6087976800000000,  0.0722406200000000,  0.9495548900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8912023200000000,  0.5722406200000000,  0.4495548900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1087976800000000,  0.4277593800000000,  0.9495548900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5005257000000000,  0.9419847800000000,  0.0757578400000000 ]
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- symbol: O  # 6
  coordinates: [  0.4994743000000000,  0.0580152200000000,  0.5757578400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0005257000000000,  0.5580152200000000,  0.0757578400000000 ]
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- symbol: O  # 8
  coordinates: [  0.9994743000000000,  0.4419847800000000,  0.5757578400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0842789300000000,  0.6920984200000000,  0.7714623200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9157210700000000,  0.3079015800000000,  0.2714623200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5842789300000000,  0.8079015800000000,  0.7714623200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4157210700000000,  0.1920984200000000,  0.2714623200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1067882200000000,  0.6577438400000000,  0.2541228000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8932117800000000,  0.3422561600000000,  0.7541228000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6067882200000000,  0.8422561600000000,  0.2541228000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3932117800000000,  0.1577438400000000,  0.7541228000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2257720700000000,  0.5762891400000000,  0.5696140200000001 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7742279300000000,  0.4237108600000000,  0.0696140200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7257720700000000,  0.9237108600000000,  0.5696140200000001 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2742279300000000,  0.0762891400000000,  0.0696140200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3317409300000000,  0.5595702000000000,  0.9284510300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1669222800000000,  0.9395649700000001,  0.9342991300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6669222800000000,  0.5604350299999999,  0.9342991300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3330777200000000,  0.4395649700000000,  0.4342991300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2536649500000000,  0.8041629300000001,  0.2316955000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7463350500000000,  0.1958370700000000,  0.7316955000000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7536649500000000,  0.6958370699999999,  0.2316955000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2463350500000000,  0.3041629300000000,  0.7316955000000001 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2737741900000000,  0.8546954400000000,  0.7525591500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7262258100000000,  0.1453045600000000,  0.2525591500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7737741900000000,  0.6453045600000000,  0.7525591500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2262258100000000,  0.3546954400000000,  0.2525591500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0566900700000000,  0.9269943200000000,  0.4611936400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9433099300000000,  0.0730056800000000,  0.9611936400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5566900700000000,  0.5730056800000000,  0.4611936400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4433099300000000,  0.4269943200000000,  0.9611936400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0760914600000000,  0.1632657500000000,  0.7327390700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9239085400000000,  0.8367342500000000,  0.2327390700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5760914600000000,  0.3367342500000000,  0.7327390700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4239085400000000,  0.6632657500000000,  0.2327390700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0679662900000000,  0.1897945800000000,  0.2479049300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9320337100000000,  0.8102054200000000,  0.7479049300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5679662900000000,  0.3102054200000000,  0.2479049300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4320337100000000,  0.6897945800000000,  0.7479049300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1682590700000000,  0.0595702000000000,  0.4284510300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8317409300000000,  0.9404298000000000,  0.9284510300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6682590700000000,  0.4404298000000000,  0.4284510300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8330777200000000,  0.0604350300000000,  0.4342991300000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.0552160400000000,  0.9319324100000000,  0.9570912800000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.9447839600000000,  0.0680675900000000,  0.4570912800000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.5552160400000000,  0.5680675900000000,  0.9570912800000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.4447839600000000,  0.4319324100000000,  0.4570912800000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.2225106400000000,  0.5750661000000000,  0.0174523700000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.7774893600000000,  0.4249339000000000,  0.5174523700000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.7225106400000000,  0.9249339000000000,  0.0174523700000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.2774893600000000,  0.0750661000000000,  0.5174523700000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.3902516500000000,  0.9274605800000000,  0.0046368800000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.6097483500000001,  0.0725394200000000,  0.5046368800000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.8902516499999999,  0.5725394200000000,  0.0046368800000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.1097483500000000,  0.4274605800000000,  0.5046368800000000 ]
  mass: 22.989769
- symbol: Si # 61
  coordinates: [  0.0766570200000000,  0.5853533900000000,  0.0061284100000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.9233429800000000,  0.4146466100000000,  0.5061284100000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.5766570200000000,  0.9146466100000000,  0.0061284100000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.4233429800000000,  0.0853533900000000,  0.5061284100000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.2432131100000000,  0.9173164499999999,  0.0063632400000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.7567868900000000,  0.0826835500000000,  0.5063632400000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.7432131100000000,  0.5826835500000001,  0.0063632400000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.2567868900000000,  0.4173164500000000,  0.5063632400000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.4088537700000000,  0.5861726500000000,  0.9719600200000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.5911462300000000,  0.4138273500000000,  0.4719600200000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.9088537700000000,  0.9138273500000000,  0.9719600200000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.0911462300000000,  0.0861726500000000,  0.4719600200000000 ]
  mass: 28.085500
- symbol: Nd # 73
  coordinates: [  0.1665838100000000,  0.8041731400000000,  0.5286993900000000 ]
  mass: 144.242000
- symbol: Nd # 74
  coordinates: [  0.8334161900000000,  0.1958268600000000,  0.0286993900000000 ]
  mass: 144.242000
- symbol: Nd # 75
  coordinates: [  0.6665838100000000,  0.6958268600000000,  0.5286993900000000 ]
  mass: 144.242000
- symbol: Nd # 76
  coordinates: [  0.3334161900000000,  0.3041731400000000,  0.0286993900000000 ]
  mass: 144.242000
- symbol: Nd # 77
  coordinates: [  0.3329237400000000,  0.6985807200000000,  0.5106503000000000 ]
  mass: 144.242000
- symbol: Nd # 78
  coordinates: [  0.6670762600000000,  0.3014192800000000,  0.0106503000000000 ]
  mass: 144.242000
- symbol: Nd # 79
  coordinates: [  0.8329237400000000,  0.8014192800000000,  0.5106503000000000 ]
  mass: 144.242000
- symbol: Nd # 80
  coordinates: [  0.1670762600000000,  0.1985807200000000,  0.0106503000000000 ]
  mass: 144.242000
- symbol: Nd # 81
  coordinates: [  0.4998843000000000,  0.8040974900000000,  0.4616637700000000 ]
  mass: 144.242000
- symbol: Nd # 82
  coordinates: [  0.5001157000000001,  0.1959025100000000,  0.9616637700000000 ]
  mass: 144.242000
- symbol: Nd # 83
  coordinates: [  0.9998842999999999,  0.6959025100000000,  0.4616637700000000 ]
  mass: 144.242000
- symbol: Nd # 84
  coordinates: [  0.0001157000000000,  0.3040974900000000,  0.9616637700000000 ]
  mass: 144.242000
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
- 81
- 82
- 83
- 84

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