Materials id 31034 / ThF4 / C2/c (15)

Phonon band structure

../../_images/mp-31034-band.png

Phonon DOS

../../_images/mp-31034-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31034-tprops.png

POSCAR.yaml

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

lattice:
- [    13.0330468600000007,     0.0000000000000000,    -0.0128066400000000 ] # a
- [     0.0000000000000000,    10.9848215299999996,     0.0000000000000000 ] # b
- [    -5.0231771299999997,     0.0000000000000000,     6.8861478800000002 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.2100020000000000,  0.4707345500000000,  0.6017759600000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.7899980000000000,  0.4707345500000000,  0.8982240400000000 ]
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- symbol: F  # 3
  coordinates: [  0.7899980000000000,  0.5292654500000000,  0.3982240400000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.2100020000000000,  0.5292654500000000,  0.1017759600000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.8928373900000000,  0.2947512800000000,  0.4326010300000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.1071626100000000,  0.2947512800000000,  0.0673989700000000 ]
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- symbol: F  # 7
  coordinates: [  0.0000000000000000,  0.3971178400000000,  0.2500000000000000 ]
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- symbol: F  # 8
  coordinates: [  0.0000000000000000,  0.6028821599999999,  0.7500000000000000 ]
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- symbol: F  # 9
  coordinates: [  0.1174582300000000,  0.6205040500000000,  0.2805281400000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.8825417700000000,  0.6205040500000000,  0.2194718600000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.8825417700000000,  0.3794959500000000,  0.7194718600000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.1174582300000000,  0.3794959500000000,  0.7805281400000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.1253691200000000,  0.8484558800000001,  0.1548665800000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.8746308800000000,  0.8484558800000001,  0.3451334200000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.8746308800000000,  0.1515441200000000,  0.8451334200000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.1253691200000000,  0.1515441200000000,  0.6548665800000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
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- symbol: F  # 18
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5000000000000000 ]
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- symbol: F  # 19
  coordinates: [  0.3779741900000000,  0.4455696700000000,  0.0418114200000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.6220258100000000,  0.4455696700000000,  0.4581885800000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.6220258100000000,  0.5544303300000000,  0.9581885800000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.3779741900000000,  0.5544303300000000,  0.5418114200000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.8928373900000000,  0.7052487200000001,  0.9326010300000001 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.1071626100000000,  0.7052487200000001,  0.5673989699999999 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.7100020000000000,  0.9707345500000000,  0.6017759600000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.2899980000000000,  0.9707345500000000,  0.8982240400000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.2899980000000000,  0.0292654500000000,  0.3982240400000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.7100020000000000,  0.0292654500000000,  0.1017759600000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.3928373900000000,  0.7947512799999999,  0.4326010300000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.6071626100000000,  0.7947512799999999,  0.0673989700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.5000000000000000,  0.8971178400000001,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.5000000000000000,  0.1028821600000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.6174582300000000,  0.1205040500000000,  0.2805281400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.3825417700000000,  0.1205040500000000,  0.2194718600000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.3825417700000000,  0.8794959500000000,  0.7194718600000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.6174582300000000,  0.8794959500000000,  0.7805281400000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.6253691200000000,  0.3484558800000000,  0.1548665800000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.3746308800000000,  0.3484558800000000,  0.3451334200000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.3746308800000000,  0.6515441199999999,  0.8451334200000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.6253691200000000,  0.6515441199999999,  0.6548665800000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.8779741900000000,  0.9455696700000000,  0.0418114200000000 ]
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- symbol: F  # 44
  coordinates: [  0.1220258100000000,  0.9455696700000000,  0.4581885800000000 ]
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- symbol: F  # 45
  coordinates: [  0.1220258100000000,  0.0544303300000000,  0.9581885800000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.8779741900000000,  0.0544303300000000,  0.5418114200000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.3928373900000000,  0.2052487200000000,  0.9326010300000001 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.6071626100000000,  0.2052487200000000,  0.5673989699999999 ]
  mass: 18.998403
- symbol: Th # 49
  coordinates: [  0.0000000000000000,  0.2126208600000000,  0.7500000000000000 ]
  mass: 232.038060
- symbol: Th # 50
  coordinates: [  0.0000000000000000,  0.7873791400000000,  0.2500000000000000 ]
  mass: 232.038060
- symbol: Th # 51
  coordinates: [  0.2036656500000000,  0.5717210300000000,  0.8297241700000000 ]
  mass: 232.038060
- symbol: Th # 52
  coordinates: [  0.7963343500000000,  0.5717210300000000,  0.6702758300000000 ]
  mass: 232.038060
- symbol: Th # 53
  coordinates: [  0.7963343500000000,  0.4282789700000000,  0.1702758300000000 ]
  mass: 232.038060
- symbol: Th # 54
  coordinates: [  0.2036656500000000,  0.4282789700000000,  0.3297241700000000 ]
  mass: 232.038060
- symbol: Th # 55
  coordinates: [  0.5000000000000000,  0.7126208600000000,  0.7500000000000000 ]
  mass: 232.038060
- symbol: Th # 56
  coordinates: [  0.5000000000000000,  0.2873791400000000,  0.2500000000000000 ]
  mass: 232.038060
- symbol: Th # 57
  coordinates: [  0.7036656500000000,  0.0717210300000000,  0.8297241700000000 ]
  mass: 232.038060
- symbol: Th # 58
  coordinates: [  0.2963343500000000,  0.0717210300000000,  0.6702758300000000 ]
  mass: 232.038060
- symbol: Th # 59
  coordinates: [  0.2963343500000000,  0.9282789700000000,  0.1702758300000000 ]
  mass: 232.038060
- symbol: Th # 60
  coordinates: [  0.7036656500000000,  0.9282789700000000,  0.3297241700000000 ]
  mass: 232.038060
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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