Materials id 2980 / Pr2Te4O11 / bdt

Phonon band structure

../../_images/mp-2980-band.png

Phonon DOS

../../_images/mp-2980-dos.png

Thermal properties at constant volume

../../_images/mp-2980-tprops.png

POSCAR.yaml

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

lattice:
- [    12.5941961800000009,     0.0000000000000000,    -0.1374228300000000 ] # a
- [     0.0000000000000000,     5.2290960399999999,     0.0000000000000000 ] # b
- [    -4.2894784599999998,     0.0000000000000000,    15.7129857499999996 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0000000000000000,  0.1369944900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0000000000000000,  0.8630055100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3487145500000000,  0.4428922600000000,  0.8261562099999999 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1512854500000000,  0.9428922600000000,  0.6738437900000001 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6512854500000000,  0.5571077400000000,  0.1738437900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8487145500000000,  0.0571077400000000,  0.3261562100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9751249300000000,  0.4097214500000000,  0.8980323600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0248750700000000,  0.4097214500000000,  0.6019676400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0248750700000000,  0.5902785500000000,  0.1019676400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9751249300000000,  0.5902785500000000,  0.3980323600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0711231500000000,  0.8795915300000000,  0.9523200000000001 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9288768500000000,  0.8795915300000000,  0.5476799999999999 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7511063100000001,  0.5696660700000000,  0.3688582600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7488936899999999,  0.0696660700000000,  0.1311417400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2488936900000000,  0.4303339300000000,  0.6311417400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2511063100000000,  0.9303339300000000,  0.8688582600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2074291400000000,  0.5404800400000001,  0.4423262800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7925708600000000,  0.5404800400000001,  0.0576737200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7925708600000000,  0.4595199600000000,  0.5576737200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2074291400000000,  0.4595199600000000,  0.9423262800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0711231500000000,  0.1204084700000000,  0.4523200000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9288768500000000,  0.1204084700000000,  0.0476800000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5000000000000000,  0.6369944900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5000000000000000,  0.3630055100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8487145500000000,  0.9428922600000000,  0.8261562099999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6512854500000000,  0.4428922600000000,  0.6738437900000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1512854500000000,  0.0571077400000000,  0.1738437900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3487145500000000,  0.5571077400000000,  0.3261562100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4751249300000000,  0.9097214500000000,  0.8980323600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5248750700000000,  0.9097214500000000,  0.6019676400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5248750700000000,  0.0902785500000000,  0.1019676400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4751249300000000,  0.0902785500000000,  0.3980323600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5711231500000000,  0.3795915300000000,  0.9523200000000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4288768500000000,  0.3795915300000000,  0.5476799999999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2511063100000000,  0.0696660700000000,  0.3688582600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2488936900000000,  0.5696660700000000,  0.1311417400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7488936899999999,  0.9303339300000000,  0.6311417400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7511063100000001,  0.4303339300000000,  0.8688582600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7074291400000000,  0.0404800400000000,  0.4423262800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2925708600000000,  0.0404800400000000,  0.0576737200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2925708600000000,  0.9595199599999999,  0.5576737200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7074291400000000,  0.9595199599999999,  0.9423262800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5711231500000000,  0.6204084700000000,  0.4523200000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4288768500000000,  0.6204084700000000,  0.0476800000000000 ]
  mass: 15.999400
- symbol: Te # 45
  coordinates: [  0.1228379000000000,  0.2730498000000000,  0.7039314800000001 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.3771621000000000,  0.7730498000000000,  0.7960685199999999 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.8771620999999999,  0.7269502000000000,  0.2960685200000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.6228379000000001,  0.2269502000000000,  0.2039314800000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.1274016500000000,  0.7168329200000000,  0.8696484300000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.8725983500000000,  0.7168329200000000,  0.6303515700000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.8725983500000000,  0.2831670800000000,  0.1303515700000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.1274016500000000,  0.2831670800000000,  0.3696484300000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.6228379000000001,  0.7730498000000000,  0.7039314800000001 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.8771620999999999,  0.2730498000000000,  0.7960685199999999 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.3771621000000000,  0.2269502000000000,  0.2960685200000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.1228379000000000,  0.7269502000000000,  0.2039314800000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.6274016500000000,  0.2168329200000000,  0.8696484300000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.3725983500000000,  0.2168329200000000,  0.6303515700000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.3725983500000000,  0.7831670800000000,  0.1303515700000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.6274016500000000,  0.7831670800000000,  0.3696484300000000 ]
  mass: 127.600000
- symbol: Pr # 61
  coordinates: [  0.1181152700000000,  0.7439409400000000,  0.5376673199999999 ]
  mass: 140.907650
- symbol: Pr # 62
  coordinates: [  0.3818847300000000,  0.2439409400000000,  0.9623326800000001 ]
  mass: 140.907650
- symbol: Pr # 63
  coordinates: [  0.8818847300000000,  0.2560590600000000,  0.4623326800000000 ]
  mass: 140.907650
- symbol: Pr # 64
  coordinates: [  0.6181152700000000,  0.7560590600000000,  0.0376673200000000 ]
  mass: 140.907650
- symbol: Pr # 65
  coordinates: [  0.6181152700000000,  0.2439409400000000,  0.5376673199999999 ]
  mass: 140.907650
- symbol: Pr # 66
  coordinates: [  0.8818847300000000,  0.7439409400000000,  0.9623326800000001 ]
  mass: 140.907650
- symbol: Pr # 67
  coordinates: [  0.3818847300000000,  0.7560590600000000,  0.4623326800000000 ]
  mass: 140.907650
- symbol: Pr # 68
  coordinates: [  0.1181152700000000,  0.2560590600000000,  0.0376673200000000 ]
  mass: 140.907650
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

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