mp-5834-20180417.tar.lzma
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
coordinates: [ 0.8913814000000000, 0.0529759700000000, 0.8073564400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3913814000000000, 0.4470240300000000, 0.1926435600000000 ]
mass: 15.999400
- 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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.