Materials id 542678 / AlAs(H2O3)2 / Pbca (61)

Phonon band structure

../../_images/mp-542678-band.png

Phonon DOS

../../_images/mp-542678-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542678-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7251912199999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.7473089999999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.0712727399999995 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.1500762000000000,  0.1829914800000000,  0.1269702600000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.6500762000000000,  0.3170085200000000,  0.8730297400000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.8499238000000000,  0.6829914800000000,  0.3730297400000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.3499238000000000,  0.8170085200000000,  0.6269702600000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.8499238000000000,  0.8170085200000000,  0.8730297400000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.3499238000000000,  0.6829914800000000,  0.1269702600000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.1500762000000000,  0.3170085200000000,  0.6269702600000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.6500762000000000,  0.1829914800000000,  0.3730297400000000 ]
  mass: 26.981539
- symbol: As # 9
  coordinates: [  0.0339153400000000,  0.8654115500000000,  0.1514774400000000 ]
  mass: 74.921600
- symbol: As # 10
  coordinates: [  0.5339153400000000,  0.6345884500000000,  0.8485225600000000 ]
  mass: 74.921600
- symbol: As # 11
  coordinates: [  0.9660846600000000,  0.3654115500000000,  0.3485225600000000 ]
  mass: 74.921600
- symbol: As # 12
  coordinates: [  0.4660846600000000,  0.1345884500000000,  0.6514774400000000 ]
  mass: 74.921600
- symbol: As # 13
  coordinates: [  0.9660846600000000,  0.1345884500000000,  0.8485225600000000 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.4660846600000000,  0.3654115500000000,  0.1514774400000000 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.0339153400000000,  0.6345884500000000,  0.6514774400000000 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.5339153400000000,  0.8654115500000000,  0.3485225600000000 ]
  mass: 74.921600
- symbol: O  # 17
  coordinates: [  0.0038636600000000,  0.0367747500000000,  0.1400300200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5038636600000000,  0.4632252500000000,  0.8599699800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9961363400000000,  0.5367747500000000,  0.3599699800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4961363400000000,  0.9632252500000000,  0.6400300200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9961363400000000,  0.9632252500000000,  0.8599699800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4961363400000000,  0.5367747500000000,  0.1400300200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0038636600000000,  0.4632252500000000,  0.6400300200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5038636600000000,  0.0367747500000000,  0.3599699800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0004260100000000,  0.8042423900000000,  0.3050585200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5004260100000000,  0.6957576100000000,  0.6949414800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9995739900000000,  0.3042423900000000,  0.1949414800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4995739900000000,  0.1957576100000000,  0.8050585200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9995739900000000,  0.1957576100000000,  0.6949414800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4995739900000000,  0.3042423900000000,  0.3050585200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0004260100000000,  0.6957576100000000,  0.8050585200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5004260100000000,  0.8042423900000000,  0.1949414800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2196016000000000,  0.8377305700000000,  0.1089434100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7196016000000000,  0.6622694300000000,  0.8910565900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7803984000000000,  0.3377305700000000,  0.3910565900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2803984000000000,  0.1622694300000000,  0.6089434100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7803984000000000,  0.1622694300000000,  0.8910565900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2803984000000000,  0.3377305700000000,  0.1089434100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2196016000000000,  0.6622694300000000,  0.6089434100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7196016000000000,  0.8377305700000000,  0.3910565900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9150146600000000,  0.7796112500000000,  0.0467383300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4150146600000000,  0.7203887500000000,  0.9532616699999999 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0849853400000000,  0.2796112500000000,  0.4532616700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5849853400000000,  0.2203887500000000,  0.5467383300000001 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0849853400000000,  0.2203887500000000,  0.9532616699999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5849853400000000,  0.2796112500000000,  0.0467383300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9150146600000000,  0.7203887500000000,  0.5467383300000001 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4150146600000000,  0.7796112500000000,  0.4532616700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2262991500000000,  0.1242810300000000,  0.2940584800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7262991500000000,  0.3757189700000000,  0.7059415200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7737008500000000,  0.6242810300000000,  0.2059415200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2737008500000000,  0.8757189700000000,  0.7940584800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7737008500000000,  0.8757189700000000,  0.7059415200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2737008500000000,  0.6242810300000000,  0.2940584800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2262991500000000,  0.3757189700000000,  0.7940584800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7262991500000000,  0.1242810300000000,  0.2059415200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3172821800000000,  0.0740083100000000,  0.0561508800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8172821800000000,  0.4259916900000000,  0.9438491200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6827178200000000,  0.5740083100000000,  0.4438491200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1827178200000000,  0.9259916900000000,  0.5561508800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6827178200000000,  0.9259916900000000,  0.9438491200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1827178200000000,  0.5740083100000000,  0.0561508800000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3172821800000000,  0.4259916900000000,  0.5561508800000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8172821800000000,  0.0740083100000000,  0.4438491200000000 ]
  mass: 15.999400
- symbol: H  # 65
  coordinates: [  0.1813581500000000,  0.1807330300000000,  0.3702654500000000 ]
  mass: 1.007940
- symbol: H  # 66
  coordinates: [  0.6813581500000000,  0.3192669700000000,  0.6297345500000000 ]
  mass: 1.007940
- symbol: H  # 67
  coordinates: [  0.8186418500000000,  0.6807330300000000,  0.1297345500000000 ]
  mass: 1.007940
- symbol: H  # 68
  coordinates: [  0.3186418500000000,  0.8192669700000000,  0.8702654500000000 ]
  mass: 1.007940
- symbol: H  # 69
  coordinates: [  0.8186418500000000,  0.8192669700000000,  0.6297345500000000 ]
  mass: 1.007940
- symbol: H  # 70
  coordinates: [  0.3186418500000000,  0.6807330300000000,  0.3702654500000000 ]
  mass: 1.007940
- symbol: H  # 71
  coordinates: [  0.1813581500000000,  0.3192669700000000,  0.8702654500000000 ]
  mass: 1.007940
- symbol: H  # 72
  coordinates: [  0.6813581500000000,  0.1807330300000000,  0.1297345500000000 ]
  mass: 1.007940
- symbol: H  # 73
  coordinates: [  0.3366621700000000,  0.0997529000000000,  0.3125561400000000 ]
  mass: 1.007940
- symbol: H  # 74
  coordinates: [  0.8366621700000000,  0.4002471000000000,  0.6874438600000000 ]
  mass: 1.007940
- symbol: H  # 75
  coordinates: [  0.6633378300000000,  0.5997529000000000,  0.1874438600000000 ]
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- symbol: H  # 76
  coordinates: [  0.1633378300000000,  0.9002471000000000,  0.8125561400000000 ]
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- symbol: H  # 77
  coordinates: [  0.6633378300000000,  0.9002471000000000,  0.6874438600000000 ]
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- symbol: H  # 78
  coordinates: [  0.1633378300000000,  0.5997529000000000,  0.3125561400000000 ]
  mass: 1.007940
- symbol: H  # 79
  coordinates: [  0.3366621700000000,  0.4002471000000000,  0.8125561400000000 ]
  mass: 1.007940
- symbol: H  # 80
  coordinates: [  0.8366621700000000,  0.0997529000000000,  0.1874438600000000 ]
  mass: 1.007940
- symbol: H  # 81
  coordinates: [  0.3625042100000000,  0.0965937100000000,  0.9693811100000000 ]
  mass: 1.007940
- symbol: H  # 82
  coordinates: [  0.8625042100000000,  0.4034062900000000,  0.0306188900000000 ]
  mass: 1.007940
- symbol: H  # 83
  coordinates: [  0.6374957900000000,  0.5965937100000001,  0.5306188900000000 ]
  mass: 1.007940
- symbol: H  # 84
  coordinates: [  0.1374957900000000,  0.9034062899999999,  0.4693811100000000 ]
  mass: 1.007940
- symbol: H  # 85
  coordinates: [  0.6374957900000000,  0.9034062899999999,  0.0306188900000000 ]
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- symbol: H  # 86
  coordinates: [  0.1374957900000000,  0.5965937100000001,  0.9693811100000000 ]
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- symbol: H  # 87
  coordinates: [  0.3625042100000000,  0.4034062900000000,  0.4693811100000000 ]
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- symbol: H  # 88
  coordinates: [  0.8625042100000000,  0.0965937100000000,  0.5306188900000000 ]
  mass: 1.007940
- symbol: H  # 89
  coordinates: [  0.2949011300000000,  0.9710551400000000,  0.0662351200000000 ]
  mass: 1.007940
- symbol: H  # 90
  coordinates: [  0.7949011300000000,  0.5289448600000000,  0.9337648800000000 ]
  mass: 1.007940
- symbol: H  # 91
  coordinates: [  0.7050988700000000,  0.4710551400000000,  0.4337648800000000 ]
  mass: 1.007940
- symbol: H  # 92
  coordinates: [  0.2050988700000000,  0.0289448600000000,  0.5662351200000000 ]
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- symbol: H  # 93
  coordinates: [  0.7050988700000000,  0.0289448600000000,  0.9337648800000000 ]
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- symbol: H  # 94
  coordinates: [  0.2050988700000000,  0.4710551400000000,  0.0662351200000000 ]
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- symbol: H  # 95
  coordinates: [  0.2949011300000000,  0.5289448600000000,  0.5662351200000000 ]
  mass: 1.007940
- symbol: H  # 96
  coordinates: [  0.7949011300000000,  0.9710551400000000,  0.4337648800000000 ]
  mass: 1.007940
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

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