Materials id 5834 / MgSiO3 / bdt

Phonon band structure

../../_images/mp-5834-band.png

Phonon DOS

../../_images/mp-5834-dos.png

Thermal properties at constant volume

../../_images/mp-5834-tprops.png

POSCAR.yaml

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

lattice:
- [     5.1867560299999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.2874062399999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.8288021200000006 ] # c
points:
- symbol: O  # 1
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3913814000000000,  0.4470240300000000,  0.1926435600000000 ]
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- symbol: O  # 3
  coordinates: [  0.6086186000000000,  0.9470240300000000,  0.3073564400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1086186000000000,  0.5529759700000000,  0.6926435600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1086186000000000,  0.9470240300000000,  0.1926435600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6086186000000000,  0.5529759700000000,  0.8073564400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3913814000000000,  0.0529759700000000,  0.6926435600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8913814000000000,  0.4470240300000000,  0.3073564400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8132160000000000,  0.0674937600000000,  0.5169441100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3132160000000000,  0.4325062400000000,  0.4830558900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6867840000000000,  0.9325062400000000,  0.0169441100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1867840000000000,  0.5674937600000000,  0.9830558900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1867840000000000,  0.9325062400000000,  0.4830558900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6867840000000000,  0.5674937600000000,  0.5169441100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3132160000000000,  0.0674937600000000,  0.9830558900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8132160000000000,  0.4325062400000000,  0.0169441100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6969599700000000,  0.9375504500000000,  0.6601182500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1969599700000000,  0.5624495500000000,  0.3398817500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8030400300000000,  0.0624495500000000,  0.1601182500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4611828000000000,  0.1889604500000000,  0.4961752200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3030400300000000,  0.4375504500000000,  0.8398817500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8030400300000000,  0.4375504500000000,  0.6601182500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1969599700000000,  0.9375504500000000,  0.8398817500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6969599700000000,  0.5624495500000000,  0.1601182500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6699404400000000,  0.1967235500000000,  0.7791441900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1699404400000000,  0.3032764500000000,  0.2208558100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8300595600000000,  0.8032764500000000,  0.2791441900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3300595600000000,  0.6967235500000000,  0.7208558100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3300595600000000,  0.8032764500000000,  0.2208558100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8300595600000000,  0.6967235500000000,  0.7791441900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1699404400000000,  0.1967235500000000,  0.7208558100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6699404400000000,  0.3032764500000000,  0.2791441900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4709535200000000,  0.1827496200000000,  0.1594729100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9709535200000000,  0.3172503800000000,  0.8405270900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0290464800000000,  0.8172503800000001,  0.6594729100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5290464800000000,  0.6827496199999999,  0.3405270900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5290464800000000,  0.8172503800000001,  0.8405270900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0290464800000000,  0.6827496199999999,  0.1594729100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9709535200000000,  0.1827496200000000,  0.3405270900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4709535200000000,  0.3172503800000000,  0.6594729100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4611828000000000,  0.3110395500000000,  0.9961752200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9611828000000000,  0.1889604500000000,  0.0038247800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0388172000000000,  0.6889604499999999,  0.4961752200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5388172000000000,  0.8110395500000001,  0.5038247800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5388172000000000,  0.6889604499999999,  0.0038247800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0388172000000000,  0.8110395500000001,  0.9961752200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9611828000000000,  0.3110395500000000,  0.5038247800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3030400300000000,  0.0624495500000000,  0.3398817500000000 ]
  mass: 15.999400
- symbol: Mg # 49
  coordinates: [  0.6382473000000000,  0.3760315700000000,  0.8450765400000000 ]
  mass: 24.305000
- symbol: Mg # 50
  coordinates: [  0.1382473000000000,  0.1239684300000000,  0.1549234600000000 ]
  mass: 24.305000
- symbol: Mg # 51
  coordinates: [  0.8617527000000000,  0.6239684300000000,  0.3450765400000000 ]
  mass: 24.305000
- symbol: Mg # 52
  coordinates: [  0.3617527000000000,  0.8760315700000000,  0.6549234600000000 ]
  mass: 24.305000
- symbol: Mg # 53
  coordinates: [  0.3617527000000000,  0.6239684300000000,  0.1549234600000000 ]
  mass: 24.305000
- symbol: Mg # 54
  coordinates: [  0.8617527000000000,  0.8760315700000000,  0.8450765400000000 ]
  mass: 24.305000
- symbol: Mg # 55
  coordinates: [  0.1382473000000000,  0.3760315700000000,  0.6549234600000000 ]
  mass: 24.305000
- symbol: Mg # 56
  coordinates: [  0.6382473000000000,  0.1239684300000000,  0.3450765400000000 ]
  mass: 24.305000
- symbol: Mg # 57
  coordinates: [  0.1456371600000000,  0.3770259000000000,  0.0142848000000000 ]
  mass: 24.305000
- symbol: Mg # 58
  coordinates: [  0.6456371600000000,  0.1229741000000000,  0.9857152000000000 ]
  mass: 24.305000
- symbol: Mg # 59
  coordinates: [  0.3543628400000000,  0.6229741000000000,  0.5142848000000000 ]
  mass: 24.305000
- symbol: Mg # 60
  coordinates: [  0.8543628400000000,  0.8770259000000000,  0.4857152000000000 ]
  mass: 24.305000
- symbol: Mg # 61
  coordinates: [  0.8543628400000000,  0.6229741000000000,  0.9857152000000000 ]
  mass: 24.305000
- symbol: Mg # 62
  coordinates: [  0.3543628400000000,  0.8770259000000000,  0.0142848000000000 ]
  mass: 24.305000
- symbol: Mg # 63
  coordinates: [  0.6456371600000000,  0.3770259000000000,  0.4857152000000000 ]
  mass: 24.305000
- symbol: Mg # 64
  coordinates: [  0.1456371600000000,  0.1229741000000000,  0.5142848000000000 ]
  mass: 24.305000
- symbol: Si # 65
  coordinates: [  0.4534824500000000,  0.2713509800000000,  0.1576698100000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.9534824500000000,  0.2286490200000000,  0.8423301900000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.0465175500000000,  0.7286490200000000,  0.6576698100000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.5465175500000000,  0.7713509800000000,  0.3423301900000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.5465175500000000,  0.7286490200000000,  0.8423301900000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.0465175500000000,  0.7713509800000000,  0.1576698100000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.9534824500000000,  0.2713509800000000,  0.3423301900000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.4534824500000000,  0.2286490200000000,  0.6576698100000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.6991341900000000,  0.4733233700000000,  0.1625040200000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.1991341900000000,  0.0266766300000000,  0.8374959800000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.8008658100000000,  0.5266766300000000,  0.6625040200000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.3008658100000000,  0.9733233700000000,  0.3374959800000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.3008658100000000,  0.5266766300000000,  0.8374959800000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.8008658100000000,  0.9733233700000000,  0.1625040200000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.1991341900000000,  0.4733233700000000,  0.3374959800000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.6991341900000000,  0.0266766300000000,  0.6625040200000000 ]
  mass: 28.085500
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

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