Materials id 6392 / NaBePO4 / P2_1/c (14)

Phonon band structure

../../_images/mp-6392-band.png

Phonon DOS

../../_images/mp-6392-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6392-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1469405699999999,     0.0000000000000000,    -0.0008514700000000 ] # a
- [     0.0000000000000000,     7.8179466700000004,     0.0000000000000000 ] # b
- [    -8.1270066900000000,     0.0000000000000000,    14.2197186000000002 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.6579203800000000,  0.6676715700000000,  0.5906751900000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.3420796200000000,  0.1676715700000000,  0.9093248100000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.3420796200000000,  0.3323284300000000,  0.4093248100000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.6579203800000000,  0.8323284300000000,  0.0906751900000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.9822599000000000,  0.1683108700000000,  0.5805304700000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.0177401000000000,  0.6683108700000000,  0.9194695300000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.0177401000000000,  0.8316891300000000,  0.4194695300000000 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.9822599000000000,  0.3316891300000000,  0.0805304700000000 ]
  mass: 9.012182
- symbol: Be # 9
  coordinates: [  0.3195761000000000,  0.6677283000000001,  0.7406328900000000 ]
  mass: 9.012182
- symbol: Be # 10
  coordinates: [  0.6804239000000000,  0.1677283000000000,  0.7593671100000000 ]
  mass: 9.012182
- symbol: Be # 11
  coordinates: [  0.6804239000000000,  0.3322717000000000,  0.2593671100000000 ]
  mass: 9.012182
- symbol: Be # 12
  coordinates: [  0.3195761000000000,  0.8322716999999999,  0.2406328900000000 ]
  mass: 9.012182
- symbol: O  # 13
  coordinates: [  0.6154191800000000,  0.4716841800000000,  0.6094044500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3845808200000000,  0.9716841800000000,  0.8905955500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3845808200000000,  0.5283158200000000,  0.3905955500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6154191800000000,  0.0283158200000000,  0.1094044500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8972442200000000,  0.9746050700000000,  0.5639093600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1027557800000000,  0.4746050700000000,  0.9360906400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1027557800000000,  0.0253949300000000,  0.4360906400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8972442200000000,  0.5253949300000000,  0.0639093600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2756894600000000,  0.4711582300000000,  0.7004008500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7243105399999999,  0.9711582300000000,  0.7995991500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7243105399999999,  0.5288417700000000,  0.2995991500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2756894600000000,  0.0288417700000000,  0.2004008500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6070247000000000,  0.1629654500000000,  0.6474183000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3929753000000000,  0.6629654500000000,  0.8525817000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3929753000000000,  0.8370345500000000,  0.3525817000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6070247000000000,  0.3370345500000000,  0.1474183000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8068722800000000,  0.6660354200000000,  0.5518681400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1931277200000000,  0.1660354200000000,  0.9481318600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1931277200000000,  0.3339645800000000,  0.4481318600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8068722800000000,  0.8339645800000000,  0.0518681400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2089168800000000,  0.1636476500000000,  0.6527374300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7910831200000000,  0.6636476500000000,  0.8472625700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7910831200000000,  0.8363523500000000,  0.3472625700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2089168800000000,  0.3363523500000000,  0.1527374300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4550672900000000,  0.7542961000000000,  0.5150897000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5449327100000000,  0.2542961000000000,  0.9849103000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5449327100000000,  0.2457039000000000,  0.4849103000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4550672900000000,  0.7457039000000000,  0.0150897000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0712640300000000,  0.7519344300000000,  0.5223039500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9287359700000000,  0.2519344300000000,  0.9776960500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9287359700000000,  0.2480655700000000,  0.4776960500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0712640300000000,  0.7480655700000000,  0.0223039500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4684384800000000,  0.7488316300000000,  0.7126598800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5315615200000000,  0.2488316300000000,  0.7873401200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5315615200000000,  0.2511683700000000,  0.2873401200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4684384800000000,  0.7511683700000000,  0.2126598800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8732399100000000,  0.2763075100000000,  0.6240815700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1267600900000000,  0.7763075100000000,  0.8759184300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1267600900000000,  0.7236924900000000,  0.3759184300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8732399100000000,  0.2236924900000000,  0.1240815700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1192002400000000,  0.7686167300000000,  0.6867954700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8807997600000000,  0.2686167300000000,  0.8132045300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8807997600000000,  0.2313832700000000,  0.3132045300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1192002400000000,  0.7313832700000000,  0.1867954700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7519741300000000,  0.7656793700000000,  0.6907386599999999 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2480258700000000,  0.2656793700000000,  0.8092613400000001 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2480258700000000,  0.2343206300000000,  0.3092613400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7519741300000000,  0.7343206300000000,  0.1907386600000000 ]
  mass: 15.999400
- symbol: Na # 61
  coordinates: [  0.2972338900000000,  0.5333838900000000,  0.5686264200000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.7027661100000000,  0.0333838900000000,  0.9313735800000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.7027661100000000,  0.4666161100000000,  0.4313735800000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.2972338900000000,  0.9666161100000000,  0.0686264200000000 ]
  mass: 22.989769
- symbol: Na # 65
  coordinates: [  0.3565285400000000,  0.9700169600000000,  0.5883310400000000 ]
  mass: 22.989769
- symbol: Na # 66
  coordinates: [  0.6434714600000000,  0.4700169600000000,  0.9116689600000000 ]
  mass: 22.989769
- symbol: Na # 67
  coordinates: [  0.6434714600000000,  0.0299830400000000,  0.4116689600000000 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.3565285400000000,  0.5299830400000000,  0.0883310400000000 ]
  mass: 22.989769
- symbol: Na # 69
  coordinates: [  0.0029436200000000,  0.5020453300000000,  0.7494495000000000 ]
  mass: 22.989769
- symbol: Na # 70
  coordinates: [  0.9970563800000000,  0.0020453300000000,  0.7505505000000000 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.9970563800000000,  0.4979546700000000,  0.2505505000000000 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.0029436200000000,  0.9979546700000000,  0.2494495000000000 ]
  mass: 22.989769
- symbol: P  # 73
  coordinates: [  0.6597858500000000,  0.2884834900000000,  0.5913186600000000 ]
  mass: 30.973762
- symbol: P  # 74
  coordinates: [  0.3402141500000000,  0.7884834900000000,  0.9086813400000000 ]
  mass: 30.973762
- symbol: P  # 75
  coordinates: [  0.3402141500000000,  0.7115165100000000,  0.4086813400000000 ]
  mass: 30.973762
- symbol: P  # 76
  coordinates: [  0.6597858500000000,  0.2115165100000000,  0.0913186600000000 ]
  mass: 30.973762
- symbol: P  # 77
  coordinates: [  0.9744931600000000,  0.7902393599999999,  0.5813077100000000 ]
  mass: 30.973762
- symbol: P  # 78
  coordinates: [  0.0255068400000000,  0.2902393600000000,  0.9186922900000000 ]
  mass: 30.973762
- symbol: P  # 79
  coordinates: [  0.0255068400000000,  0.2097606400000000,  0.4186922900000000 ]
  mass: 30.973762
- symbol: P  # 80
  coordinates: [  0.9744931600000000,  0.7097606400000001,  0.0813077100000000 ]
  mass: 30.973762
- symbol: P  # 81
  coordinates: [  0.3172418300000000,  0.2853594900000000,  0.7372499200000000 ]
  mass: 30.973762
- symbol: P  # 82
  coordinates: [  0.6827581700000001,  0.7853594900000000,  0.7627500800000000 ]
  mass: 30.973762
- symbol: P  # 83
  coordinates: [  0.6827581700000001,  0.7146405100000000,  0.2627500800000000 ]
  mass: 30.973762
- symbol: P  # 84
  coordinates: [  0.3172418300000000,  0.2146405100000000,  0.2372499200000000 ]
  mass: 30.973762
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