Materials id 6698 / Th2Cu(PO4)3 / C2/c (15)

Phonon band structure

../../_images/mp-6698-band.png

Phonon DOS

../../_images/mp-6698-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6698-tprops.png

POSCAR.yaml

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

lattice:
- [    21.9998609999999992,     0.0000000000000000,    -0.0782700700000000 ] # a
- [     0.0000000000000000,     6.7302000000000000,     0.0000000000000000 ] # b
- [    -2.1135954400000001,     0.0000000000000000,     6.7030181300000002 ] # c
points:
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  mass: 15.999400
- symbol: O  # 2
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- symbol: O  # 4
  coordinates: [  0.9470638500000000,  0.9850318400000000,  0.7851891200000000 ]
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- symbol: O  # 5
  coordinates: [  0.9647357000000000,  0.2783013400000000,  0.0695822400000000 ]
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- symbol: O  # 6
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- symbol: O  # 7
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- symbol: O  # 8
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- symbol: O  # 9
  coordinates: [  0.6711198400000000,  0.3133960600000000,  0.8609389500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8288801600000000,  0.8133960600000000,  0.6390610500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8288801600000000,  0.1866039400000000,  0.1390610500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6711198400000000,  0.6866039400000000,  0.3609389500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6457630000000000,  0.0160146800000000,  0.1751470600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8542370000000000,  0.5160146799999999,  0.3248529400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8542370000000000,  0.4839853200000000,  0.8248529400000000 ]
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- symbol: O  # 16
  coordinates: [  0.6457630000000000,  0.9839853200000001,  0.6751470600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6526871700000000,  0.6853006200000000,  0.0035605900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8473128300000000,  0.1853006200000000,  0.4964394100000000 ]
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- symbol: O  # 19
  coordinates: [  0.8473128300000000,  0.8146993800000000,  0.9964394100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6526871700000000,  0.3146993800000000,  0.5035605900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7525667600000000,  0.8540912300000000,  0.2227188300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7474332400000000,  0.3540912300000000,  0.2772811700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7474332400000000,  0.6459087700000000,  0.7772811700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7525667600000000,  0.1459087700000000,  0.7227188300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4470638500000000,  0.5149681600000000,  0.2851891200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0529361500000000,  0.0149681600000000,  0.2148108800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0529361500000000,  0.9850318400000000,  0.7148108800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4470638500000000,  0.4850318400000000,  0.7851891200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4647357000000000,  0.7783013400000000,  0.0695822400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0352643000000000,  0.2783013400000000,  0.4304177600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0352643000000000,  0.7216986600000000,  0.9304177600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4647357000000000,  0.2216986600000000,  0.5695822400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1711198400000000,  0.8133960600000000,  0.8609389500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3288801600000000,  0.3133960600000000,  0.6390610500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3288801600000000,  0.6866039400000000,  0.1390610500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1711198400000000,  0.1866039400000000,  0.3609389500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1457630000000000,  0.5160146799999999,  0.1751470600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3542370000000000,  0.0160146800000000,  0.3248529400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3542370000000000,  0.9839853200000001,  0.8248529400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1457630000000000,  0.4839853200000000,  0.6751470600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1526871700000000,  0.1853006200000000,  0.0035605900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3473128300000000,  0.6853006200000000,  0.4964394100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3473128300000000,  0.3146993800000000,  0.9964394100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1526871700000000,  0.8146993800000000,  0.5035605900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2525667600000000,  0.3540912300000000,  0.2227188300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2474332400000000,  0.8540912300000000,  0.2772811700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2474332400000000,  0.1459087700000000,  0.7772811700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2525667600000000,  0.6459087700000000,  0.7227188300000000 ]
  mass: 15.999400
- symbol: P  # 49
  coordinates: [  0.5000000000000000,  0.6421862300000000,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.5000000000000000,  0.3578137700000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.6817364800000000,  0.1810882600000000,  0.6926695800000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.8182635200000000,  0.6810882600000000,  0.8073304200000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.8182635200000000,  0.3189117400000000,  0.3073304200000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.6817364800000000,  0.8189117400000000,  0.1926695800000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.0000000000000000,  0.1421862300000000,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.0000000000000000,  0.8578137700000000,  0.7500000000000000 ]
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- symbol: P  # 57
  coordinates: [  0.1817364800000000,  0.6810882600000000,  0.6926695800000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.3182635200000000,  0.1810882600000000,  0.8073304200000000 ]
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- symbol: P  # 59
  coordinates: [  0.3182635200000000,  0.8189117400000000,  0.3073304200000000 ]
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- symbol: P  # 60
  coordinates: [  0.1817364800000000,  0.3189117400000000,  0.1926695800000000 ]
  mass: 30.973762
- symbol: Cu # 61
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 62
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 63
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 64
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Th # 65
  coordinates: [  0.8604061200000001,  0.1437850100000000,  0.8471471300000000 ]
  mass: 232.038060
- symbol: Th # 66
  coordinates: [  0.6395938799999999,  0.6437850100000000,  0.6528528700000000 ]
  mass: 232.038060
- symbol: Th # 67
  coordinates: [  0.6395938799999999,  0.3562149900000000,  0.1528528700000000 ]
  mass: 232.038060
- symbol: Th # 68
  coordinates: [  0.8604061200000001,  0.8562149900000000,  0.3471471300000000 ]
  mass: 232.038060
- symbol: Th # 69
  coordinates: [  0.3604061200000000,  0.6437850100000000,  0.8471471300000000 ]
  mass: 232.038060
- symbol: Th # 70
  coordinates: [  0.1395938800000000,  0.1437850100000000,  0.6528528700000000 ]
  mass: 232.038060
- symbol: Th # 71
  coordinates: [  0.1395938800000000,  0.8562149900000000,  0.1528528700000000 ]
  mass: 232.038060
- symbol: Th # 72
  coordinates: [  0.3604061200000000,  0.3562149900000000,  0.3471471300000000 ]
  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
- 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