Pbam (55)¶

Date page updated: 2018-4-17
Space group type: Pbam (55) / -P 2 2ab
Number of formula units (Z): 4
Phonon raw data: mp-6453-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6453/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    14.6576869300000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.9538772600000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.3174246600000004 ] # c
points:
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7802665600000001,  0.0159348500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2197334400000000,  0.9840651500000001,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2802665600000000,  0.4840651500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7197334399999999,  0.5159348499999999,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0933379200000000,  0.9487083300000000,  0.7582277500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9066620800000000,  0.0512916700000000,  0.7582277500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5933379200000000,  0.5512916700000000,  0.2417722500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4066620800000000,  0.4487083300000000,  0.2417722500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9066620800000000,  0.0512916700000000,  0.2417722500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0933379200000000,  0.9487083300000000,  0.2417722500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4066620800000000,  0.4487083300000000,  0.7582277500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5933379200000000,  0.5512916700000000,  0.7582277500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7429958700000000,  0.1244893500000000,  0.7678392700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7570041300000000,  0.6244893500000001,  0.2321607300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2429958700000000,  0.3755106500000000,  0.2321607300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7429958700000000,  0.1244893500000000,  0.2321607300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6338795800000000,  0.1772802600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2429958700000000,  0.3755106500000000,  0.7678392700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7570041300000000,  0.6244893500000001,  0.7678392700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4302818300000000,  0.9324499600000000,  0.7481776700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5697181700000000,  0.0675500400000000,  0.7481776700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9302818300000000,  0.5675500400000000,  0.2518223300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0697181700000000,  0.4324499600000000,  0.2518223300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5697181700000000,  0.0675500400000000,  0.2518223300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2570041300000000,  0.8755106499999999,  0.2321607300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0697181700000000,  0.4324499600000000,  0.7481776700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9302818300000000,  0.5675500400000000,  0.7481776700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7563124500000000,  0.9573037000000000,  0.8178419900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2436875500000000,  0.0426963000000000,  0.8178419900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2563124500000000,  0.5426963000000000,  0.1821580100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7436875500000000,  0.4573037000000000,  0.1821580100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2436875500000000,  0.0426963000000000,  0.1821580100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7563124500000000,  0.9573037000000000,  0.1821580100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7436875500000000,  0.4573037000000000,  0.8178419900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2563124500000000,  0.5426963000000000,  0.8178419900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6120588900000000,  0.8944142100000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3879411100000000,  0.1055857900000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1120588900000000,  0.6055857900000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8879411100000000,  0.3944142100000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7686081600000000,  0.8148308000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2313918400000000,  0.1851692000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2686081600000000,  0.6851692000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7313918400000000,  0.3148308000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9451306000000000,  0.8660685600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0548694000000000,  0.1339314400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4451306000000000,  0.6339314400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5548694000000000,  0.3660685600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8954860800000000,  0.7310317700000000,  0.8190544300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1045139200000000,  0.2689682300000000,  0.8190544300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3954860800000000,  0.7689682300000000,  0.1809455700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6045139200000000,  0.2310317700000000,  0.1809455700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1045139200000000,  0.2689682300000000,  0.1809455700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8954860800000000,  0.7310317700000000,  0.1809455700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6045139200000000,  0.2310317700000000,  0.8190544300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3954860800000000,  0.7689682300000000,  0.8190544300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8661204200000000,  0.6772802600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1338795800000000,  0.3227197400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3661204200000000,  0.8227197400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4302818300000000,  0.9324499600000000,  0.2518223300000000 ]
  mass: 15.999400
- symbol: Si # 61
  coordinates: [  0.1994927300000000,  0.9612528100000000,  0.7154982000000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.8005072700000000,  0.0387471900000000,  0.7154982000000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.6994927300000000,  0.5387471900000000,  0.2845018000000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.3005072700000000,  0.4612528100000000,  0.2845018000000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.8005072700000000,  0.0387471900000000,  0.2845018000000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.1994927300000000,  0.9612528100000000,  0.2845018000000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.3005072700000000,  0.4612528100000000,  0.7154982000000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.6994927300000000,  0.5387471900000000,  0.7154982000000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.7804632000000000,  0.4079688200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.2195368000000000,  0.5920311800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.2804632000000000,  0.0920311800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.7195368000000000,  0.9079688200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.3647099500000000,  0.8543177900000000,  0.7122717500000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.6352900500000001,  0.1456822100000000,  0.7122717500000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.8647099499999999,  0.6456822100000000,  0.2877282500000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.8771830800000000,  0.7884830800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.1352900500000000,  0.3543177900000000,  0.2877282500000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.1228169200000000,  0.2115169200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.3647099500000000,  0.8543177900000000,  0.2877282500000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.1352900500000000,  0.3543177900000000,  0.7122717500000000 ]
  mass: 28.085500
- symbol: Si # 81
  coordinates: [  0.6352900500000001,  0.1456822100000000,  0.2877282500000000 ]
  mass: 28.085500
- symbol: Si # 82
  coordinates: [  0.6228169200000000,  0.2884830800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 83
  coordinates: [  0.3771830800000000,  0.7115169200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.8647099499999999,  0.6456822100000000,  0.7122717500000000 ]
  mass: 28.085500
- symbol: K  # 85
  coordinates: [  0.5378967800000000,  0.3883567700000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 86
  coordinates: [  0.5935568700000000,  0.9382702400000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 87
  coordinates: [  0.4064431300000000,  0.0617297600000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 88
  coordinates: [  0.0935568700000000,  0.5617297600000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 89
  coordinates: [  0.6209317900000000,  0.7097389600000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 90
  coordinates: [  0.3790682100000000,  0.2902610400000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 91
  coordinates: [  0.1209317900000000,  0.7902610400000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 92
  coordinates: [  0.8790682100000000,  0.2097389600000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 93
  coordinates: [  0.9064431300000000,  0.4382702400000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 94
  coordinates: [  0.0378967800000000,  0.1116432300000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 95
  coordinates: [  0.4621032200000000,  0.6116432300000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 96
  coordinates: [  0.9621032200000000,  0.8883567700000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: Nd # 97
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 144.242000
- symbol: Nd # 98
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 144.242000
- symbol: Nd # 99
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 144.242000
- symbol: Nd # 100
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
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.