Materials id 6105 / Pr2Ta3(SeO4)2 / Pnnm (58)¶
- Date page updated: 2018-4-17
- Space group type: Pnnm (58) / -P 2 2n
- Number of formula units (Z): 4
- Phonon raw data:
mp-6105-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-6105/
Phonon band structure¶
Phonon DOS¶
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.
