Materials id 542459 / BaGa2(GeO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-542459-band.png

Phonon DOS

../../_images/mp-542459-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542459-tprops.png

POSCAR.yaml

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

lattice:
- [    13.8401070900000001,     0.0000000000000000,    -0.0322628500000000 ] # a
- [     0.0000000000000000,    13.5628910299999994,     0.0000000000000000 ] # b
- [    -1.7150520400000000,     0.0000000000000000,     8.7647346600000002 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.8156414700000000,  0.2500161200000000,  0.2922243900000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.1843585300000000,  0.2500161200000000,  0.2077756100000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.6843585300000000,  0.2499838800000000,  0.7077756100000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.3156414700000000,  0.2499838800000000,  0.7922243900000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.3156414700000000,  0.7500161200000000,  0.2922243900000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.6843585300000000,  0.7500161200000000,  0.2077756100000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.1843585300000000,  0.7499838800000000,  0.7077756100000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.8156414700000000,  0.7499838800000000,  0.7922243900000000 ]
  mass: 137.327000
- symbol: Ge # 9
  coordinates: [  0.3582929400000000,  0.9291495200000000,  0.6036643600000000 ]
  mass: 72.640000
- symbol: Ge # 10
  coordinates: [  0.1417070600000000,  0.4291495200000000,  0.8963356400000000 ]
  mass: 72.640000
- symbol: Ge # 11
  coordinates: [  0.1417070600000000,  0.5708504800000000,  0.3963356400000000 ]
  mass: 72.640000
- symbol: Ge # 12
  coordinates: [  0.3582929400000000,  0.0708504800000000,  0.1036643600000000 ]
  mass: 72.640000
- symbol: Ge # 13
  coordinates: [  0.4230991500000000,  0.3650114700000000,  0.4821141200000000 ]
  mass: 72.640000
- symbol: Ge # 14
  coordinates: [  0.5769008500000000,  0.3650114700000000,  0.0178858800000000 ]
  mass: 72.640000
- symbol: Ge # 15
  coordinates: [  0.0769008500000000,  0.1349885300000000,  0.5178858800000000 ]
  mass: 72.640000
- symbol: Ge # 16
  coordinates: [  0.9230991500000000,  0.1349885300000000,  0.9821141200000000 ]
  mass: 72.640000
- symbol: Ge # 17
  coordinates: [  0.8582929400000000,  0.4291495200000000,  0.6036643600000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.6417070600000000,  0.9291495200000000,  0.8963356400000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.6417070600000000,  0.0708504800000000,  0.3963356400000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.8582929400000000,  0.5708504800000000,  0.1036643600000000 ]
  mass: 72.640000
- symbol: Ge # 21
  coordinates: [  0.9230991500000000,  0.8650114700000000,  0.4821141200000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.0769008500000000,  0.8650114700000000,  0.0178858800000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.5769008500000000,  0.6349885300000000,  0.5178858800000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.4230991500000000,  0.6349885300000000,  0.9821141200000000 ]
  mass: 72.640000
- symbol: Ga # 25
  coordinates: [  0.3662513500000000,  0.4317991000000000,  0.1144565100000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.1337486500000000,  0.9317991000000000,  0.3855434900000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.1337486500000000,  0.0682009000000000,  0.8855434900000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.3662513500000000,  0.5682009000000000,  0.6144565100000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.9239605600000000,  0.3723224400000000,  0.9746628500000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.0760394400000000,  0.3723224400000000,  0.5253371500000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.5760394400000000,  0.1276775600000000,  0.0253371500000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.4239605600000000,  0.1276775600000000,  0.4746628500000000 ]
  mass: 69.723000
- symbol: Ga # 33
  coordinates: [  0.8662513500000000,  0.9317991000000000,  0.1144565100000000 ]
  mass: 69.723000
- symbol: Ga # 34
  coordinates: [  0.6337486500000000,  0.4317991000000000,  0.3855434900000000 ]
  mass: 69.723000
- symbol: Ga # 35
  coordinates: [  0.6337486500000000,  0.5682009000000000,  0.8855434900000000 ]
  mass: 69.723000
- symbol: Ga # 36
  coordinates: [  0.8662513500000000,  0.0682009000000000,  0.6144565100000000 ]
  mass: 69.723000
- symbol: Ga # 37
  coordinates: [  0.4239605600000000,  0.8723224400000000,  0.9746628500000000 ]
  mass: 69.723000
- symbol: Ga # 38
  coordinates: [  0.5760394400000000,  0.8723224400000000,  0.5253371500000000 ]
  mass: 69.723000
- symbol: Ga # 39
  coordinates: [  0.0760394400000000,  0.6276775600000000,  0.0253371500000000 ]
  mass: 69.723000
- symbol: Ga # 40
  coordinates: [  0.9239605600000000,  0.6276775600000000,  0.4746628500000000 ]
  mass: 69.723000
- symbol: O  # 41
  coordinates: [  0.2485146700000000,  0.8779052400000000,  0.4972442600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2514853300000000,  0.3779052400000000,  0.0027557400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2514853300000000,  0.6220947600000000,  0.5027557400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2485146700000000,  0.1220947600000000,  0.9972442600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8952772600000000,  0.2515187100000000,  0.0491678900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1047227400000000,  0.2515187100000000,  0.4508321100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6047227400000000,  0.2484812900000000,  0.9508321100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3952772600000000,  0.2484812900000000,  0.5491678900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3530829200000000,  0.8751881200000000,  0.7799022799999999 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1469170800000000,  0.3751881200000000,  0.7200977200000001 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1469170800000000,  0.6248118800000000,  0.2200977200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3530829200000000,  0.1248118800000000,  0.2799022800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3534586600000000,  0.3774541000000000,  0.2972842500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1465413400000000,  0.8774541000000000,  0.2027157500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1465413400000000,  0.1225459000000000,  0.7027157500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3534586600000000,  0.6225459000000000,  0.7972842500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3700323800000000,  0.0566290100000000,  0.6136863900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1299676200000000,  0.5566290100000000,  0.8863136100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1299676200000000,  0.4433709900000000,  0.3863136100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3700323800000000,  0.9433709900000000,  0.1136863900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3796268600000000,  0.5644926000000000,  0.1205102400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1203731400000000,  0.0644926000000000,  0.3794897600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1203731400000000,  0.9355074000000000,  0.8794897600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3796268600000000,  0.4355074000000000,  0.6205102400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9421799600000000,  0.3770541200000000,  0.5009636600000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0578200400000000,  0.3770541200000000,  0.9990363400000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5578200400000000,  0.1229458800000000,  0.4990363400000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.4421799600000000,  0.1229458800000000,  0.0009636600000000 ]
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- symbol: O  # 69
  coordinates: [  0.4492098100000000,  0.3706834100000000,  0.0050334100000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5507901900000000,  0.3706834100000000,  0.4949665900000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.0507901900000000,  0.1293165900000000,  0.9949665900000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.9492098100000000,  0.1293165900000000,  0.5050334100000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.7485146700000000,  0.3779052400000000,  0.4972442600000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.7514853300000000,  0.8779052400000000,  0.0027557400000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.7514853300000000,  0.1220947600000000,  0.5027557400000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.7485146700000000,  0.6220947600000000,  0.9972442600000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.3952772600000000,  0.7515187100000000,  0.0491678900000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.6047227400000000,  0.7515187100000000,  0.4508321100000000 ]
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- symbol: O  # 79
  coordinates: [  0.1047227400000000,  0.7484812900000000,  0.9508321100000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.8952772600000000,  0.7484812900000000,  0.5491678900000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.8530829200000000,  0.3751881200000000,  0.7799022799999999 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.6469170800000000,  0.8751881200000000,  0.7200977200000001 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.6469170800000000,  0.1248118800000000,  0.2200977200000000 ]
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- symbol: O  # 84
  coordinates: [  0.8530829200000000,  0.6248118800000000,  0.2799022800000000 ]
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- symbol: O  # 85
  coordinates: [  0.8534586600000000,  0.8774541000000000,  0.2972842500000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.6465413400000000,  0.3774541000000000,  0.2027157500000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.6465413400000000,  0.6225459000000000,  0.7027157500000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.8534586600000000,  0.1225459000000000,  0.7972842500000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.8700323800000000,  0.5566290100000000,  0.6136863900000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.6299676200000000,  0.0566290100000000,  0.8863136100000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.6299676200000000,  0.9433709900000000,  0.3863136100000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.8700323800000000,  0.4433709900000000,  0.1136863900000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.8796268600000000,  0.0644926000000000,  0.1205102400000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.6203731400000000,  0.5644926000000000,  0.3794897600000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.6203731400000000,  0.4355074000000000,  0.8794897600000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.8796268600000000,  0.9355074000000000,  0.6205102400000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.4421799600000000,  0.8770541200000000,  0.5009636600000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.5578200400000000,  0.8770541200000000,  0.9990363400000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.0578200400000000,  0.6229458800000000,  0.4990363400000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.9421799600000000,  0.6229458800000000,  0.0009636600000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.9492098100000000,  0.8706834100000000,  0.0050334100000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.0507901900000000,  0.8706834100000000,  0.4949665900000000 ]
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- symbol: O  # 103
  coordinates: [  0.5507901900000000,  0.6293165900000000,  0.9949665900000000 ]
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- symbol: O  # 104
  coordinates: [  0.4492098100000000,  0.6293165900000000,  0.5050334100000000 ]
  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
- 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
- 101
- 102
- 103
- 104

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