Materials id 530149 / Ca12Al14O33 / I-4 (82)

Phonon band structure

../../_images/mp-530149-band.png

Phonon DOS

../../_images/mp-530149-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530149-tprops.png

POSCAR.yaml

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

lattice:
- [    11.9953599400000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.9953599400000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.8934881499999996 ] # c
points:
- symbol: Al # 1
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  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: Al # 3
  coordinates: [  0.8742457900000000,  0.7498088600000000,  0.3741406600000000 ]
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- symbol: Al # 4
  coordinates: [  0.0178598200000000,  0.7307262400000000,  0.6070917800000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.7306607100000000,  0.5168026999999999,  0.3570902800000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.2693392900000000,  0.4831973000000000,  0.3570902800000000 ]
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- symbol: Al # 7
  coordinates: [  0.7498088600000000,  0.1257542100000000,  0.6258593400000000 ]
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- symbol: Al # 8
  coordinates: [  0.5168026999999999,  0.2693392900000000,  0.6429097200000000 ]
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- symbol: Al # 9
  coordinates: [  0.9821401800000000,  0.2692737600000000,  0.6070917800000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.1257542100000000,  0.2501911400000000,  0.3741406600000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.7307262400000000,  0.9821401800000000,  0.3929082200000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.4831973000000000,  0.7306607100000000,  0.6429097200000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.7501911400000000,  0.3742457900000000,  0.1258593400000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.7692737600000000,  0.5178598200000000,  0.8929082200000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Al # 17
  coordinates: [  0.3742457900000000,  0.2498088600000000,  0.8741406600000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.5178598200000000,  0.2307262400000000,  0.1070917800000000 ]
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- symbol: Al # 19
  coordinates: [  0.2306607100000000,  0.0168027000000000,  0.8570902800000000 ]
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- symbol: Al # 20
  coordinates: [  0.7693392900000000,  0.9831973000000001,  0.8570902800000000 ]
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- symbol: Al # 21
  coordinates: [  0.2498088600000000,  0.6257542100000000,  0.1258593400000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.0168027000000000,  0.7693392900000000,  0.1429097200000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.4821401800000000,  0.7692737600000000,  0.1070917800000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.6257542100000000,  0.7501911400000000,  0.8741406600000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.2307262400000000,  0.4821401800000000,  0.8929082200000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.9831973000000001,  0.2306607100000000,  0.1429097200000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.2501911400000000,  0.8742457900000000,  0.6258593400000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.2692737600000000,  0.0178598200000000,  0.3929082200000000 ]
  mass: 26.981539
- symbol: Ca # 29
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8220271200000000 ]
  mass: 40.078000
- symbol: Ca # 30
  coordinates: [  0.6123217600000000,  0.7471648900000000,  0.3768377700000000 ]
  mass: 40.078000
- symbol: Ca # 31
  coordinates: [  0.2528351100000000,  0.6123217600000000,  0.6231622300000000 ]
  mass: 40.078000
- symbol: Ca # 32
  coordinates: [  0.6346385800000000,  0.2535678700000000,  0.8765997800000001 ]
  mass: 40.078000
- symbol: Ca # 33
  coordinates: [  0.7471648900000000,  0.3876782400000000,  0.6231622300000000 ]
  mass: 40.078000
- symbol: Ca # 34
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1779728800000000 ]
  mass: 40.078000
- symbol: Ca # 35
  coordinates: [  0.8876782400000000,  0.7528351100000000,  0.8768377700000000 ]
  mass: 40.078000
- symbol: Ca # 36
  coordinates: [  0.7464321300000000,  0.6346385800000000,  0.1234002200000000 ]
  mass: 40.078000
- symbol: Ca # 37
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4865280300000000 ]
  mass: 40.078000
- symbol: Ca # 38
  coordinates: [  0.2535678700000000,  0.3653614200000000,  0.1234002200000000 ]
  mass: 40.078000
- symbol: Ca # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0134719700000000 ]
  mass: 40.078000
- symbol: Ca # 40
  coordinates: [  0.8653614200000000,  0.2464321300000000,  0.3765997800000000 ]
  mass: 40.078000
- symbol: Ca # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3220271200000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.1123217600000000,  0.2471648900000000,  0.8768377700000000 ]
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- symbol: Ca # 43
  coordinates: [  0.7528351100000000,  0.1123217600000000,  0.1231622300000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.1346385800000000,  0.7535678700000000,  0.3765997800000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.2471648900000000,  0.8876782400000000,  0.1231622300000000 ]
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- symbol: Ca # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6779728800000000 ]
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- symbol: Ca # 47
  coordinates: [  0.3876782400000000,  0.2528351100000000,  0.3768377700000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.2464321300000000,  0.1346385800000000,  0.6234002199999999 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9865280300000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.7535678700000000,  0.8653614200000000,  0.6234002199999999 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5134719700000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.3653614200000000,  0.7464321300000000,  0.8765997800000001 ]
  mass: 40.078000
- symbol: O  # 53
  coordinates: [  0.7791922200000000,  0.8461060600000000,  0.4286689700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5969925600000000,  0.9411636200000000,  0.3416673200000000 ]
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- symbol: O  # 55
  coordinates: [  0.4383047800000000,  0.6066136100000000,  0.5788169900000000 ]
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- symbol: O  # 56
  coordinates: [  0.6066136100000000,  0.5616952200000001,  0.4211830100000000 ]
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- symbol: O  # 57
  coordinates: [  0.4652974900000000,  0.3096261100000000,  0.7769014400000001 ]
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- symbol: O  # 58
  coordinates: [  0.5616952200000001,  0.3933863900000000,  0.5788169900000000 ]
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- symbol: O  # 59
  coordinates: [  0.9411636200000000,  0.4030074400000000,  0.6583326800000000 ]
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- symbol: O  # 60
  coordinates: [  0.1538939400000000,  0.7791922200000000,  0.5713310300000000 ]
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- symbol: O  # 61
  coordinates: [  0.6932467400000000,  0.4298153700000000,  0.8069453000000000 ]
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- symbol: O  # 62
  coordinates: [  0.5588363800000000,  0.0969925600000000,  0.1583326800000000 ]
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- symbol: O  # 63
  coordinates: [  0.3933863900000000,  0.4383047800000000,  0.4211830100000000 ]
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- symbol: O  # 64
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  coordinates: [  0.7119978000000000,  0.8519537300000000,  0.8145767400000000 ]
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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
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118

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