Materials id 24469 / CaAl4Si2(HO6)2 / Cc (9)

Phonon band structure

../../_images/mp-24469-band.png

Phonon DOS

../../_images/mp-24469-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24469-tprops.png

POSCAR.yaml

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

lattice:
- [     5.1069570300000002,     0.0000000000000000,     0.0018051500000000 ] # a
- [     0.0000000000000000,     8.8417888399999995,     0.0000000000000000 ] # b
- [    -1.8751492000000001,     0.0000000000000000,    19.0741622699999986 ] # c
points:
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  coordinates: [  0.3621033400000000,  0.6581752700000000,  0.5617772599999999 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.8621033400000000,  0.8418247300000000,  0.0617772600000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.1366924800000000,  0.8393269000000000,  0.4401199100000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.6366924800000000,  0.6606731000000000,  0.9401199099999999 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.8621033400000000,  0.1581752700000000,  0.5617772599999999 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.3621033400000000,  0.3418247300000000,  0.0617772600000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.6366924800000000,  0.3393269000000000,  0.4401199100000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.1366924800000000,  0.1606731000000000,  0.9401199099999999 ]
  mass: 1.007940
- symbol: O  # 9
  coordinates: [  0.4528734100000000,  0.5637058600000000,  0.5531385700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9528734100000000,  0.9362941400000000,  0.0531385700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0452182600000000,  0.9336294800000000,  0.4486275200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5452182600000000,  0.5663705200000000,  0.9486275199999999 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7688414000000000,  0.8998332300000000,  0.6817292300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2688414000000000,  0.6001667700000000,  0.1817292300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7095246400000000,  0.6057859900000000,  0.3203758700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2095246400000000,  0.8942140100000000,  0.8203758700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2909169200000000,  0.7831940800000000,  0.6707171200000001 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7909169200000000,  0.7168059200000000,  0.1707171200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5381602500000000,  0.9458991300000000,  0.9483485500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0381602500000000,  0.5541008700000000,  0.4483485500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9561898500000000,  0.5608552500000000,  0.0611639300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4561898500000000,  0.9391447500000000,  0.5611639300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1052672000000000,  0.7545697400000000,  0.9405897900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6052672000000000,  0.7454302600000000,  0.4405897900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3803178500000000,  0.7494027400000000,  0.0533608200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8803178500000000,  0.7505972600000000,  0.5533608200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1404652300000000,  0.5988664400000000,  0.8213496700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6404652300000000,  0.9011335600000000,  0.3213496700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3586625300000000,  0.9164242700000000,  0.1800260500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8586625300000000,  0.5835757300000000,  0.6800260500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7293277800000000,  0.7775649500000000,  0.8310108200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2293277800000000,  0.7224350500000000,  0.3310108200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9528734100000000,  0.0637058600000000,  0.5531385700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4528734100000000,  0.4362941400000000,  0.0531385700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5452182600000000,  0.4336294800000000,  0.4486275200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0452182600000000,  0.0663705200000000,  0.9486275199999999 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2688414000000000,  0.3998332300000000,  0.6817292300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7688414000000000,  0.1001667700000000,  0.1817292300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2095246400000000,  0.1057859900000000,  0.3203758700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7095246400000000,  0.3942140100000000,  0.8203758700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7909169200000000,  0.2831940800000000,  0.6707171200000001 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2909169200000000,  0.2168059200000000,  0.1707171200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0381602500000000,  0.4458991300000000,  0.9483485500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5381602500000000,  0.0541008700000000,  0.4483485500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4561898500000000,  0.0608552500000000,  0.0611639300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9561898500000000,  0.4391447500000000,  0.5611639300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6052672000000000,  0.2545697400000000,  0.9405897900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1052672000000000,  0.2454302600000000,  0.4405897900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8803178500000000,  0.2494027400000000,  0.0533608200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3803178500000000,  0.2505972600000000,  0.5533608200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6404652300000000,  0.0988664400000000,  0.8213496700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1404652300000000,  0.4011335600000000,  0.3213496700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8586625300000000,  0.4164242700000000,  0.1800260500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3586625300000000,  0.0835757300000000,  0.6800260500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2293277800000000,  0.2775649500000000,  0.8310108200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7293277800000000,  0.2224350500000000,  0.3310108200000000 ]
  mass: 15.999400
- symbol: Al # 57
  coordinates: [  0.9526111200000000,  0.7576510800000000,  0.6432503000000001 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.4526111200000000,  0.7423489200000000,  0.1432503000000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.2499771900000000,  0.9176400400000000,  0.0009360200000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.7499771900000000,  0.5823599600000000,  0.5009360200000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.2499259100000000,  0.5842709600000000,  0.0007892100000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.7499259100000000,  0.9157290400000000,  0.5007892100000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.0362923900000000,  0.5711865699999999,  0.3584945100000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.5362923900000000,  0.9288134300000001,  0.8584945100000000 ]
  mass: 26.981539
- symbol: Al # 65
  coordinates: [  0.4526111200000000,  0.2576510800000000,  0.6432503000000001 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.9526111200000000,  0.2423489200000000,  0.1432503000000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.7499771900000000,  0.4176400400000000,  0.0009360200000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.2499771900000000,  0.0823599600000000,  0.5009360200000000 ]
  mass: 26.981539
- symbol: Al # 69
  coordinates: [  0.7499259100000000,  0.0842709600000000,  0.0007892100000000 ]
  mass: 26.981539
- symbol: Al # 70
  coordinates: [  0.2499259100000000,  0.4157290400000000,  0.5007892100000000 ]
  mass: 26.981539
- symbol: Al # 71
  coordinates: [  0.5362923900000000,  0.0711865700000000,  0.3584945100000000 ]
  mass: 26.981539
- symbol: Al # 72
  coordinates: [  0.0362923900000000,  0.4288134300000000,  0.8584945100000000 ]
  mass: 26.981539
- symbol: Si # 73
  coordinates: [  0.9650941300000000,  0.5728284700000000,  0.1463782000000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.4650941300000000,  0.9271715300000000,  0.6463782000000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.0456718400000000,  0.7582398400000000,  0.8553541400000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.5456718400000000,  0.7417601600000000,  0.3553541400000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.4650941300000000,  0.0728284700000000,  0.1463782000000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.9650941300000000,  0.4271715300000000,  0.6463782000000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.5456718400000000,  0.2582398400000000,  0.8553541400000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.0456718400000000,  0.2417601600000000,  0.3553541400000000 ]
  mass: 28.085500
- symbol: Ca # 81
  coordinates: [  0.0001662200000000,  0.9057880300000000,  0.2508624700000000 ]
  mass: 40.078000
- symbol: Ca # 82
  coordinates: [  0.5001662200000000,  0.5942119700000000,  0.7508624699999999 ]
  mass: 40.078000
- symbol: Ca # 83
  coordinates: [  0.5001662200000000,  0.4057880300000000,  0.2508624700000000 ]
  mass: 40.078000
- symbol: Ca # 84
  coordinates: [  0.0001662200000000,  0.0942119700000000,  0.7508624699999999 ]
  mass: 40.078000
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