Materials id 14691 / NaEr(PO3)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-14691-band.png

Phonon DOS

../../_images/mp-14691-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14691-tprops.png

POSCAR.yaml

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

lattice:
- [     7.1586012099999996,     0.0000000000000000,     0.0143504400000000 ] # a
- [     0.0000000000000000,    13.0038119800000000,     0.0000000000000000 ] # b
- [    -7.0522088500000004,     0.0000000000000000,     9.6302247899999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6067541100000000,  0.3491230600000000,  0.3983737600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3932458900000000,  0.8491230600000000,  0.1016262400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3932458900000000,  0.6508769400000000,  0.6016262400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6067541100000000,  0.1508769400000000,  0.8983737600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8513055800000000,  0.3352742700000000,  0.0847734600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1486944200000000,  0.8352742700000000,  0.4152265400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1486944200000000,  0.6647257300000000,  0.9152265400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8513055800000000,  0.1647257300000000,  0.5847734600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7071960500000000,  0.1679381700000000,  0.2988381100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2928039500000000,  0.6679381700000000,  0.2011618900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2928039500000000,  0.8320618300000000,  0.7011618900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7071960500000000,  0.3320618300000000,  0.7988381100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3036933200000000,  0.1130332300000000,  0.0918430200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6963066800000000,  0.6130332300000000,  0.4081569800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6963066800000000,  0.8869667700000000,  0.9081569800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3036933200000000,  0.3869667700000000,  0.5918430200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8693975900000001,  0.3865006800000000,  0.2989585000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1629977000000000,  0.2115859700000000,  0.3925678700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1306024100000000,  0.8865006800000000,  0.2010415000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8693975900000001,  0.1134993200000000,  0.7989585000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9758274600000000,  0.1329150800000000,  0.1484038200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0241725400000000,  0.6329150800000000,  0.3515961800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0241725400000000,  0.8670849200000000,  0.8515961800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9758274600000000,  0.3670849200000000,  0.6484038200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1430382400000000,  0.4797551300000000,  0.8624710500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8569617600000000,  0.9797551300000000,  0.6375289500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8569617600000000,  0.5202448700000000,  0.1375289500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1430382400000000,  0.0202448700000000,  0.3624710500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4291789600000000,  0.0122213200000000,  0.7095325900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5708210400000000,  0.5122213200000000,  0.7904674100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5708210400000000,  0.9877786800000000,  0.2904674100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4291789600000000,  0.4877786800000000,  0.2095325900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4073313900000000,  0.3719338100000000,  0.8385068500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5926686100000000,  0.8719338100000000,  0.6614931500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5926686100000000,  0.6280661900000000,  0.1614931500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4073313900000000,  0.1280661900000000,  0.3385068500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2149185200000000,  0.0819541600000000,  0.7988477100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7850814800000000,  0.5819541600000000,  0.7011522900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7850814800000000,  0.9180458400000000,  0.2011522900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2149185200000000,  0.4180458400000000,  0.2988477100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2771894800000000,  0.1888480600000000,  0.6448997000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7228105200000000,  0.6888480600000000,  0.8551003000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7228105200000000,  0.8111519400000000,  0.3551003000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2771894800000000,  0.3111519400000000,  0.1448997000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1629977000000000,  0.2884140300000000,  0.8925678700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8370023000000000,  0.7884140300000000,  0.6074321300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8370023000000000,  0.7115859700000000,  0.1074321300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1306024100000000,  0.6134993200000000,  0.7010415000000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.4400877900000000,  0.7755689400000000,  0.9390428199999999 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.4400877900000000,  0.7244310600000000,  0.4390428200000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.5599122100000000,  0.2244310600000000,  0.0609571800000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.5599122100000000,  0.2755689400000000,  0.5609571800000001 ]
  mass: 22.989769
- symbol: P  # 53
  coordinates: [  0.6083072100000000,  0.8840986600000000,  0.2357892400000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.5064560400000000,  0.6044960200000000,  0.2557916300000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.5064560400000000,  0.8955039800000000,  0.7557916300000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.4935439600000000,  0.3955039800000000,  0.7442083700000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.3916927900000000,  0.3840986600000000,  0.2642107600000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.4935439600000000,  0.1044960200000000,  0.2442083700000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.6083072100000000,  0.6159013400000000,  0.7357892400000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.3916927900000000,  0.1159013400000000,  0.7642107600000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.1522895600000000,  0.3713571700000000,  0.8019651600000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.0620130100000000,  0.9069383100000000,  0.2957461200000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.0620130100000000,  0.5930616900000000,  0.7957461200000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.9379869900000000,  0.0930616900000000,  0.7042538800000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.8477104400000000,  0.8713571700000000,  0.6980348400000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.8477104400000000,  0.6286428300000000,  0.1980348400000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.1522895600000000,  0.1286428300000000,  0.3019651600000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.9379869900000000,  0.4069383100000000,  0.2042538800000000 ]
  mass: 30.973762
- symbol: Er # 69
  coordinates: [  0.9648242600000000,  0.2796894600000000,  0.4774212700000000 ]
  mass: 167.259000
- symbol: Er # 70
  coordinates: [  0.0351757400000000,  0.7796894599999999,  0.0225787300000000 ]
  mass: 167.259000
- symbol: Er # 71
  coordinates: [  0.0351757400000000,  0.7203105400000001,  0.5225787300000000 ]
  mass: 167.259000
- symbol: Er # 72
  coordinates: [  0.9648242600000000,  0.2203105400000000,  0.9774212700000000 ]
  mass: 167.259000
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

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