mp-6392-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.