Materials id 14234 / MgB4O7 / Pbca (61)

Phonon band structure

../../_images/mp-14234-band.png

Phonon DOS

../../_images/mp-14234-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14234-tprops.png

POSCAR.yaml

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

lattice:
- [     8.0050799700000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.6233354299999991,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.8063944000000003 ] # c
points:
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  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.1789002700000000,  0.8679233200000001,  0.0342937800000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.3210997300000000,  0.1320766800000000,  0.5342937800000001 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.8210997300000000,  0.3679233200000000,  0.4657062200000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.3210997300000000,  0.3679233200000000,  0.0342937800000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.8210997300000000,  0.1320766800000000,  0.9657062199999999 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.6789002700000000,  0.8679233200000001,  0.4657062200000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.1789002700000000,  0.6320766799999999,  0.5342937800000001 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.4823599900000000,  0.5726555600000000,  0.8345204899999999 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.9823599900000000,  0.9273444400000000,  0.1654795100000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.5176400100000000,  0.0726555600000000,  0.6654795100000001 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.0176400100000000,  0.4273444400000000,  0.3345204900000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.5176400100000000,  0.4273444400000000,  0.1654795100000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0176400100000000,  0.0726555600000000,  0.8345204899999999 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.4823599900000000,  0.9273444400000000,  0.3345204900000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.9823599900000000,  0.5726555600000000,  0.6654795100000001 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.5405676300000000,  0.8336794800000000,  0.7644329900000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.0405676300000000,  0.6663205200000000,  0.2355670100000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.4594323700000000,  0.3336794800000000,  0.7355670100000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.9594323700000000,  0.1663205200000000,  0.2644329900000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.4594323700000000,  0.1663205200000000,  0.2355670100000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.9594323700000000,  0.3336794800000000,  0.7644329900000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.5405676300000000,  0.6663205200000000,  0.2644329900000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.0405676300000000,  0.8336794800000000,  0.7355670100000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.4339553800000000,  0.7957183799999999,  0.9329320900000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.9339553800000000,  0.7042816200000001,  0.0670679100000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.5660446200000000,  0.2957183800000000,  0.5670679100000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.0660446200000000,  0.2042816200000000,  0.4329320900000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.5660446200000000,  0.2042816200000000,  0.0670679100000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.0660446200000000,  0.2957183800000000,  0.9329320900000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.4339553800000000,  0.7042816200000001,  0.4329320900000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.9339553800000000,  0.7957183799999999,  0.5670679100000000 ]
  mass: 10.811000
- symbol: O  # 33
  coordinates: [  0.6347909700000000,  0.5443195900000000,  0.8892396000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1347909700000000,  0.9556804100000000,  0.1107604000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3652090300000000,  0.0443195900000000,  0.6107604000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8652090300000000,  0.4556804100000000,  0.3892396000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3652090300000000,  0.4556804100000000,  0.1107604000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8652090300000000,  0.0443195900000000,  0.8892396000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6347909700000000,  0.9556804100000000,  0.3892396000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1347909700000000,  0.5443195900000000,  0.6107604000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5788766300000000,  0.7547491100000000,  0.9967956100000001 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0788766300000000,  0.7452508900000000,  0.0032043900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4211233700000000,  0.2547491100000000,  0.5032043899999999 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9211233700000000,  0.2452508900000000,  0.4967956100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4211233700000000,  0.2452508900000000,  0.0032043900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9211233700000000,  0.2547491100000000,  0.9967956100000001 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5788766300000000,  0.7452508900000000,  0.4967956100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0788766300000000,  0.7547491100000000,  0.5032043899999999 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5332506800000000,  0.6752791600000000,  0.7475942700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0332506800000000,  0.8247208400000000,  0.2524057300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4667493200000000,  0.1752791600000000,  0.7524057300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9667493200000000,  0.3247208400000000,  0.2475942700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4667493200000000,  0.3247208400000000,  0.2524057300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9667493200000000,  0.1752791600000000,  0.7475942700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5332506800000000,  0.8247208400000000,  0.2475942700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0332506800000000,  0.6752791600000000,  0.7524057300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4939642000000000,  0.8958172100000000,  0.8524344000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.9939642000000000,  0.6041827900000000,  0.1475656000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5060358000000000,  0.3958172100000000,  0.6475656000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0060358000000000,  0.1041827900000000,  0.3524344000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5060358000000000,  0.1041827900000000,  0.1475656000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0060358000000000,  0.3958172100000000,  0.8524344000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4939642000000000,  0.6041827900000000,  0.3524344000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9939642000000000,  0.8958172100000000,  0.6475656000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.3284996200000000,  0.8997303000000000,  0.9882848200000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.8284996200000000,  0.6002697000000000,  0.0117151800000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.6715003800000000,  0.3997303000000000,  0.5117151800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.1715003800000000,  0.1002697000000000,  0.4882848200000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.6715003800000000,  0.1002697000000000,  0.0117151800000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.1715003800000000,  0.3997303000000000,  0.9882848200000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.3284996200000000,  0.6002697000000000,  0.4882848200000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.8284996200000000,  0.8997303000000000,  0.5117151800000000 ]
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- symbol: O  # 73
  coordinates: [  0.3588683100000000,  0.6586529000000000,  0.8924023000000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.8588683100000000,  0.8413471000000000,  0.1075977000000000 ]
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- symbol: O  # 75
  coordinates: [  0.6411316900000000,  0.1586529000000000,  0.6075977000000000 ]
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- symbol: O  # 76
  coordinates: [  0.1411316900000000,  0.3413471000000000,  0.3924023000000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.6411316900000000,  0.3413471000000000,  0.1075977000000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.1411316900000000,  0.1586529000000000,  0.8924023000000000 ]
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- symbol: O  # 79
  coordinates: [  0.3588683100000000,  0.8413471000000000,  0.3924023000000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.8588683100000000,  0.6586529000000000,  0.6075977000000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0942794300000000,  0.9286159700000000,  0.8071683800000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.5942794300000001,  0.5713840300000000,  0.1928316200000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.9057205699999999,  0.4286159700000000,  0.6928316200000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.4057205700000000,  0.0713840300000000,  0.3071683800000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.9057205699999999,  0.0713840300000000,  0.1928316200000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.4057205700000000,  0.4286159700000000,  0.8071683800000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.0942794300000000,  0.5713840300000000,  0.3071683800000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.5942794300000001,  0.9286159700000000,  0.6928316200000000 ]
  mass: 15.999400
- symbol: Mg # 89
  coordinates: [  0.1184626700000000,  0.6001801000000000,  0.8882866699999999 ]
  mass: 24.305000
- symbol: Mg # 90
  coordinates: [  0.6184626700000000,  0.8998199000000000,  0.1117133300000000 ]
  mass: 24.305000
- symbol: Mg # 91
  coordinates: [  0.8815373300000000,  0.1001801000000000,  0.6117133300000001 ]
  mass: 24.305000
- symbol: Mg # 92
  coordinates: [  0.3815373300000000,  0.3998199000000000,  0.3882866700000000 ]
  mass: 24.305000
- symbol: Mg # 93
  coordinates: [  0.8815373300000000,  0.3998199000000000,  0.1117133300000000 ]
  mass: 24.305000
- symbol: Mg # 94
  coordinates: [  0.3815373300000000,  0.1001801000000000,  0.8882866699999999 ]
  mass: 24.305000
- symbol: Mg # 95
  coordinates: [  0.1184626700000000,  0.8998199000000000,  0.3882866700000000 ]
  mass: 24.305000
- symbol: Mg # 96
  coordinates: [  0.6184626700000000,  0.6001801000000000,  0.6117133300000001 ]
  mass: 24.305000
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