Pnma (62)¶

Date page updated: 2018-4-17
Space group type: Pnma (62) / -P 2ac 2n
Number of formula units (Z): 4
Phonon raw data: mp-13718-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-13718/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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
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.