Materials id 6105 / Pr2Ta3(SeO4)2 / bdt

Phonon band structure

../../_images/mp-6105-band.png

Phonon DOS

../../_images/mp-6105-dos.png

Thermal properties at constant volume

../../_images/mp-6105-tprops.png

POSCAR.yaml

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

lattice:
- [     9.8971543799999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.8161511400000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.6090364700000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3656183400000000,  0.0507083600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6343816600000000,  0.9492916400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8656183400000000,  0.4492916400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1343816600000000,  0.5507083600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1504751800000000,  0.5494380200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8495248200000000,  0.4505619800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6504751800000000,  0.9505619800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3495248200000000,  0.0494380200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7867588700000000,  0.2742278400000000,  0.7523829500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2132411300000000,  0.7257721600000000,  0.7523829500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2867588700000000,  0.2257721600000000,  0.7476170500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7132411300000000,  0.7742278400000000,  0.7476170500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2132411300000000,  0.7257721600000000,  0.2476170500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7867588700000000,  0.2742278400000000,  0.2476170500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1974609300000000,  0.9757418800000000,  0.2648335700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7132411300000000,  0.7742278400000000,  0.2523829500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5575865700000000,  0.1024814500000000,  0.7549112800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4424134300000000,  0.8975185500000000,  0.7549112800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0575865700000000,  0.3975185500000000,  0.7450887200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9424134300000000,  0.6024814500000000,  0.7450887200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4424134300000000,  0.8975185500000000,  0.2450887200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5575865700000000,  0.1024814500000000,  0.2450887200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9424134300000000,  0.6024814500000000,  0.2549112800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0575865700000000,  0.3975185500000000,  0.2549112800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8025390700000000,  0.0242581200000000,  0.7351664300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1974609300000000,  0.9757418800000000,  0.7351664300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3025390700000000,  0.4757418800000000,  0.7648335700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6974609300000000,  0.5242581200000000,  0.7648335700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3025390700000000,  0.4757418800000000,  0.2351664300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6974609300000000,  0.5242581200000000,  0.2351664300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8025390700000000,  0.0242581200000000,  0.2648335700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2867588700000000,  0.2257721600000000,  0.2523829500000000 ]
  mass: 15.999400
- symbol: Se # 33
  coordinates: [  0.9806585400000000,  0.8350807000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.0193414600000000,  0.1649193000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.4806585400000000,  0.6649193000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.5193414600000000,  0.3350807000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.4757668700000000,  0.6384425000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.5242331300000000,  0.3615575000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.9757668700000000,  0.8615575000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.0242331300000000,  0.1384425000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Pr # 41
  coordinates: [  0.7896435900000000,  0.6563754300000000,  0.0000000000000000 ]
  mass: 140.907650
- symbol: Pr # 42
  coordinates: [  0.7103564100000000,  0.1563754300000000,  0.5000000000000000 ]
  mass: 140.907650
- symbol: Pr # 43
  coordinates: [  0.2896435900000000,  0.8436245700000000,  0.5000000000000000 ]
  mass: 140.907650
- symbol: Pr # 44
  coordinates: [  0.7275823500000000,  0.1485018900000000,  0.0000000000000000 ]
  mass: 140.907650
- symbol: Pr # 45
  coordinates: [  0.2724176500000000,  0.8514981100000000,  0.0000000000000000 ]
  mass: 140.907650
- symbol: Pr # 46
  coordinates: [  0.2275823500000000,  0.3514981100000000,  0.5000000000000000 ]
  mass: 140.907650
- symbol: Pr # 47
  coordinates: [  0.2103564100000000,  0.3436245700000000,  0.0000000000000000 ]
  mass: 140.907650
- symbol: Pr # 48
  coordinates: [  0.7724176500000000,  0.6485018900000000,  0.5000000000000000 ]
  mass: 140.907650
- symbol: Ta # 49
  coordinates: [  0.1354654100000000,  0.5837481300000000,  0.2497619500000000 ]
  mass: 180.947880
- symbol: Ta # 50
  coordinates: [  0.8645345900000000,  0.4162518700000000,  0.2497619500000000 ]
  mass: 180.947880
- symbol: Ta # 51
  coordinates: [  0.6354654100000000,  0.9162518700000000,  0.2502380500000000 ]
  mass: 180.947880
- symbol: Ta # 52
  coordinates: [  0.3645345900000000,  0.0837481300000000,  0.2502380500000000 ]
  mass: 180.947880
- symbol: Ta # 53
  coordinates: [  0.6354654100000000,  0.9162518700000000,  0.7497619500000000 ]
  mass: 180.947880
- symbol: Ta # 54
  coordinates: [  0.1354654100000000,  0.5837481300000000,  0.7502380500000000 ]
  mass: 180.947880
- symbol: Ta # 55
  coordinates: [  0.8645345900000000,  0.4162518700000000,  0.7502380500000000 ]
  mass: 180.947880
- symbol: Ta # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2856093100000000 ]
  mass: 180.947880
- symbol: Ta # 57
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2143906900000000 ]
  mass: 180.947880
- symbol: Ta # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7143906900000000 ]
  mass: 180.947880
- symbol: Ta # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7856093100000000 ]
  mass: 180.947880
- symbol: Ta # 60
  coordinates: [  0.3645345900000000,  0.0837481300000000,  0.7497619500000000 ]
  mass: 180.947880
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

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.

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