Materials id 540611 / RbNd(PO3)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-540611-band.png

Phonon DOS

../../_images/mp-540611-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540611-tprops.png

POSCAR.yaml

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

lattice:
- [    10.5056366099999998,     0.0000000000000000,    -0.0145850800000000 ] # a
- [     0.0000000000000000,     9.0842218799999994,     0.0000000000000000 ] # b
- [    -7.4158310099999998,     0.0000000000000000,    10.5897505299999999 ] # c
points:
- symbol: Nd # 1
  coordinates: [  0.3148087400000000,  0.2731427100000000,  0.8152570300000000 ]
  mass: 144.242000
- symbol: Nd # 2
  coordinates: [  0.6851912600000000,  0.7731427100000000,  0.6847429700000000 ]
  mass: 144.242000
- symbol: Nd # 3
  coordinates: [  0.6851912600000000,  0.7268572900000000,  0.1847429700000000 ]
  mass: 144.242000
- symbol: Nd # 4
  coordinates: [  0.3148087400000000,  0.2268572900000000,  0.3152570300000000 ]
  mass: 144.242000
- symbol: Rb # 5
  coordinates: [  0.2424747000000000,  0.9289113500000000,  0.0424207100000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.7575253000000000,  0.4289113500000000,  0.4575792900000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.7575253000000000,  0.0710886500000000,  0.9575792900000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.2424747000000000,  0.5710886500000000,  0.5424207100000000 ]
  mass: 85.467800
- symbol: P  # 9
  coordinates: [  0.9753222900000000,  0.0265021300000000,  0.7252666100000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.0246777100000000,  0.5265021300000000,  0.7747333900000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.0246777100000000,  0.9734978700000000,  0.2747333900000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.9753222900000000,  0.4734978700000000,  0.2252666100000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.3213818100000000,  0.8281021000000000,  0.3600564700000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.6786181900000000,  0.3281021000000000,  0.1399435300000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.6786181900000000,  0.1718979000000000,  0.6399435300000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.3213818100000000,  0.6718979000000000,  0.8600564700000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.3859675300000000,  0.5948550800000000,  0.2407183000000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.6140324700000001,  0.0948550800000000,  0.2592817000000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.6140324700000001,  0.4051449200000000,  0.7592816999999999 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.3859675300000000,  0.9051449200000000,  0.7407183000000001 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.1981761400000000,  0.3971570200000000,  0.0214180100000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.8018238600000001,  0.8971570200000000,  0.4785819900000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.8018238600000001,  0.6028429800000000,  0.9785819900000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.1981761400000000,  0.1028429800000000,  0.5214180100000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.2749404000000000,  0.7070393000000000,  0.2519650400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7250596000000000,  0.2070393000000000,  0.2480349600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7250596000000000,  0.2929607000000000,  0.7480349600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2749404000000000,  0.7929607000000000,  0.7519650400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0675372100000000,  0.0847564700000000,  0.2135942000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9324627900000000,  0.5847564700000000,  0.2864058000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9324627900000000,  0.9152435300000000,  0.7864058000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0675372100000000,  0.4152435300000000,  0.7135942000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5171121300000000,  0.6800884500000000,  0.2553956800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4828878700000000,  0.1800884500000000,  0.2446043200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4828878700000000,  0.3199115500000000,  0.7446043200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5171121300000000,  0.8199115500000000,  0.7553956800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3641624000000000,  0.9665048500000000,  0.3241528100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6358376000000000,  0.4665048500000000,  0.1758471900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6358376000000000,  0.0334951500000000,  0.6758471900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3641624000000000,  0.5334951500000000,  0.8241528100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5757398300000000,  0.9637670800000000,  0.1759878500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4242601700000000,  0.4637670800000000,  0.3240121500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4242601700000000,  0.0362329200000000,  0.8240121500000001 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5757398300000000,  0.5362329200000000,  0.6759878499999999 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1331374500000000,  0.0946852200000000,  0.8064520600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8668625500000000,  0.5946852200000000,  0.6935479400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8668625500000000,  0.9053147800000000,  0.1935479400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1331374500000000,  0.4053147800000000,  0.3064520600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3007745700000000,  0.3440205400000000,  0.9839375600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6992254300000000,  0.8440205400000000,  0.5160624400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6992254300000000,  0.6559794600000000,  0.0160624400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3007745700000000,  0.1559794600000000,  0.4839375600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1533427800000000,  0.6563791700000000,  0.8366815900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8466572200000000,  0.1563791700000000,  0.6633184100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8466572200000000,  0.3436208300000000,  0.1633184100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1533427800000000,  0.8436208300000000,  0.3366815900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2639108900000000,  0.5521406599999999,  0.0951492000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7360891100000000,  0.0521406600000000,  0.4048508000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7360891100000000,  0.4478593400000000,  0.9048508000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2639108900000000,  0.9478593400000001,  0.5951492000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5741061200000001,  0.2600731900000000,  0.0120732400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4258938800000000,  0.7600731900000000,  0.4879267600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4258938800000000,  0.7399268100000000,  0.9879267600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5741061200000001,  0.2399268100000000,  0.5120732400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.1610200300000000,  0.2049341900000000,  0.5915504000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.8389799700000000,  0.7049341900000000,  0.9084496000000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.8389799700000000,  0.7950658100000000,  0.4084496000000000 ]
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- symbol: O  # 68
  coordinates: [  0.1610200300000000,  0.2950658100000000,  0.0915504000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.9610120200000000,  0.9578476100000000,  0.6035649600000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.0389879800000000,  0.4578476100000000,  0.8964350400000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.0389879800000000,  0.0421523900000000,  0.3964350400000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.9610120200000000,  0.5421523900000000,  0.1035649600000000 ]
  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