mp-13718-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.6718909599999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 15.0940496199999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.1476834599999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7367585000000000, 0.7500000000000000, 0.8925171200000001 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2367585000000000, 0.7500000000000000, 0.6074828799999999 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7632415000000000, 0.2500000000000000, 0.3925171200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2632415000000000, 0.2500000000000000, 0.1074828800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4443279600000000, 0.7500000000000000, 0.0603602700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9443279600000000, 0.7500000000000000, 0.4396397300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0556720400000000, 0.2500000000000000, 0.5603602700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5556720400000000, 0.2500000000000000, 0.9396397300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5808571200000000, 0.3370507600000000, 0.1457000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0808571200000000, 0.1629492400000000, 0.3543000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9191428800000000, 0.6629492400000000, 0.6457000000000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4191428800000000, 0.8370507600000000, 0.8542999999999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4191428800000000, 0.6629492400000000, 0.8542999999999999 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9191428800000000, 0.8370507600000000, 0.6457000000000001 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0808571200000000, 0.3370507600000000, 0.3543000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5808571200000000, 0.1629492400000000, 0.1457000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4014273900000000, 0.0171922500000000, 0.2850427700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.9014273900000001, 0.4828077500000000, 0.2149572300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0985726100000000, 0.9828077500000000, 0.7850427700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1741468700000000, 0.9533379000000000, 0.4684391200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5985726099999999, 0.5171922500000000, 0.7149572300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0985726100000000, 0.5171922500000000, 0.7850427700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9014273900000001, 0.0171922500000000, 0.2149572300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4014273900000000, 0.4828077500000000, 0.2850427700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2823346500000000, 0.8604572700000001, 0.2697157700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7823346500000000, 0.6395427299999999, 0.2302842300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2176653500000000, 0.1395427300000000, 0.7697157700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7176653500000000, 0.3604572700000000, 0.7302842300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7176653500000000, 0.1395427300000000, 0.7302842300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2176653500000000, 0.3604572700000000, 0.7697157700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7823346500000000, 0.8604572700000001, 0.2302842300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2823346500000000, 0.6395427299999999, 0.2697157700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5207779900000000, 0.6001385900000000, 0.4564827300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0207779900000000, 0.8998614100000000, 0.0435172700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9792220100000000, 0.3998614100000000, 0.9564827299999999 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4792220100000000, 0.1001385900000000, 0.5435172700000001 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4792220100000000, 0.3998614100000000, 0.5435172700000001 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9792220100000000, 0.1001385900000000, 0.9564827299999999 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.0207779900000000, 0.6001385900000000, 0.0435172700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5207779900000000, 0.8998614100000000, 0.4564827300000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1741468700000000, 0.5466621000000000, 0.4684391200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6741468700000000, 0.9533379000000000, 0.0315608800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3258531300000000, 0.4533379000000000, 0.9684391200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8258531300000000, 0.0466621000000000, 0.5315608800000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.8258531300000000, 0.4533379000000000, 0.5315608800000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3258531300000000, 0.0466621000000000, 0.9684391200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.6741468700000000, 0.5466621000000000, 0.0315608800000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5985726099999999, 0.9828077500000000, 0.7149572300000000 ]
mass: 15.999400
- symbol: Na # 49
coordinates: [ 0.0469154600000000, 0.7500000000000000, 0.2180927200000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.5469154600000000, 0.7500000000000000, 0.2819072800000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.4530845400000000, 0.2500000000000000, 0.7180927200000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.9530845400000000, 0.2500000000000000, 0.7819072800000000 ]
mass: 22.989769
- symbol: P # 53
coordinates: [ 0.6520301400000000, 0.0670246800000000, 0.6331880200000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.1520301400000000, 0.4329753200000000, 0.8668119800000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.8479698600000000, 0.9329753200000001, 0.1331880200000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.3479698600000000, 0.5670246799999999, 0.3668119800000000 ]
mass: 30.973762
- symbol: P # 57
coordinates: [ 0.5052805100000000, 0.7500000000000000, 0.9130818200000000 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.0052805100000000, 0.7500000000000000, 0.5869181800000000 ]
mass: 30.973762
- symbol: P # 59
coordinates: [ 0.9947194900000000, 0.2500000000000000, 0.4130818200000000 ]
mass: 30.973762
- symbol: P # 60
coordinates: [ 0.4947194900000000, 0.2500000000000000, 0.0869181800000000 ]
mass: 30.973762
- symbol: P # 61
coordinates: [ 0.6520301400000000, 0.4329753200000000, 0.6331880200000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.1520301400000000, 0.0670246800000000, 0.8668119800000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.8479698600000000, 0.5670246799999999, 0.1331880200000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.3479698600000000, 0.9329753200000001, 0.3668119800000000 ]
mass: 30.973762
- symbol: Cd # 65
coordinates: [ 0.3545003300000000, 0.9050108600000000, 0.0610120600000000 ]
mass: 112.411000
- symbol: Cd # 66
coordinates: [ 0.8545003300000000, 0.5949891400000000, 0.4389879400000000 ]
mass: 112.411000
- symbol: Cd # 67
coordinates: [ 0.1454996700000000, 0.0949891400000000, 0.5610120600000000 ]
mass: 112.411000
- symbol: Cd # 68
coordinates: [ 0.6454996700000000, 0.4050108600000000, 0.9389879400000000 ]
mass: 112.411000
- symbol: Cd # 69
coordinates: [ 0.6454996700000000, 0.0949891400000000, 0.9389879400000000 ]
mass: 112.411000
- symbol: Cd # 70
coordinates: [ 0.1454996700000000, 0.4050108600000000, 0.5610120600000000 ]
mass: 112.411000
- symbol: Cd # 71
coordinates: [ 0.8545003300000000, 0.9050108600000000, 0.4389879400000000 ]
mass: 112.411000
- symbol: Cd # 72
coordinates: [ 0.3545003300000000, 0.5949891400000000, 0.0610120600000000 ]
mass: 112.411000
- symbol: Cd # 73
coordinates: [ 0.1660598800000000, 0.1081188200000000, 0.1606786700000000 ]
mass: 112.411000
- symbol: Cd # 74
coordinates: [ 0.6660598800000000, 0.3918811800000000, 0.3393213300000000 ]
mass: 112.411000
- symbol: Cd # 75
coordinates: [ 0.3339401200000000, 0.8918811800000001, 0.6606786700000000 ]
mass: 112.411000
- symbol: Cd # 76
coordinates: [ 0.8339401200000000, 0.6081188199999999, 0.8393213300000000 ]
mass: 112.411000
- symbol: Cd # 77
coordinates: [ 0.8339401200000000, 0.8918811800000001, 0.8393213300000000 ]
mass: 112.411000
- symbol: Cd # 78
coordinates: [ 0.3339401200000000, 0.6081188199999999, 0.6606786700000000 ]
mass: 112.411000
- symbol: Cd # 79
coordinates: [ 0.6660598800000000, 0.1081188200000000, 0.3393213300000000 ]
mass: 112.411000
- symbol: Cd # 80
coordinates: [ 0.1660598800000000, 0.3918811800000000, 0.1606786700000000 ]
mass: 112.411000
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.