Materials id 14234 / MgB4O7 / Pbca (61)¶
- Date page updated: 2018-4-17
- Space group type: Pbca (61) / -P 2ac 2ab
- Number of formula units (Z): 8
- Phonon raw data:
mp-14234-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-14234/
Phonon band structure¶
Phonon DOS¶
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:
- symbol: B # 1
coordinates: [ 0.6789002700000000, 0.6320766799999999, 0.9657062199999999 ]
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 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.3588683100000000, 0.6586529000000000, 0.8924023000000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.8588683100000000, 0.8413471000000000, 0.1075977000000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.6411316900000000, 0.1586529000000000, 0.6075977000000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- 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.
