Materials id 13758 / Nd4Re2O11 / P4_2/n (86)

Phonon band structure

../../_images/mp-13758-band.png

Phonon DOS

../../_images/mp-13758-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13758-tprops.png

POSCAR.yaml

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

lattice:
- [    12.6432858699999997,    -0.0000000100000000,     0.0000000000000000 ] # a
- [     0.0000000100000000,    12.6432858699999997,    -0.0000000000000000 ] # b
- [     0.0000000000000000,    -0.0000000000000000,     5.5939912800000000 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7042221600000000,  0.5920717200000000,  0.0566305100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9079282800000000,  0.2042221600000000,  0.5566305100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0920717200000000,  0.7957778400000000,  0.5566305100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2957778400000000,  0.4079282800000000,  0.0566305100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7957778400000000,  0.9079282800000000,  0.4433694900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5920717200000000,  0.2957778400000000,  0.9433694900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4079282800000000,  0.7042221600000000,  0.9433694900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2042221600000000,  0.0920717200000000,  0.4433694900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3980067700000000,  0.0531212400000000,  0.2597276800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4468787600000000,  0.8980067700000000,  0.7597276800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5531212400000000,  0.1019932300000000,  0.7597276800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6019932300000000,  0.9468787600000000,  0.2597276800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2067374900000000,  0.6203735300000000,  0.0385699600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1019932300000000,  0.4468787600000000,  0.2402723200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9468787600000000,  0.3980067700000000,  0.7402723200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8980067700000000,  0.5531212400000000,  0.2402723200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2932625100000000,  0.8796264700000000,  0.4614300400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6203735300000000,  0.7932625100000000,  0.9614300400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3796264700000000,  0.2067374900000000,  0.9614300400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7067374900000000,  0.1203735300000000,  0.4614300400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7802193600000000,  0.9421184200000000,  0.9556165900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5578815800000000,  0.2802193600000000,  0.4556165900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4421184200000000,  0.7197806400000000,  0.4556165900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2197806400000000,  0.0578815800000000,  0.9556165900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7197806400000000,  0.5578815800000000,  0.5443834100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9421184200000000,  0.2197806400000000,  0.0443834100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0578815800000000,  0.7802193600000000,  0.0443834100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2802193600000000,  0.4421184200000000,  0.5443834100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7509060700000000,  0.1584007400000000,  0.9471925400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3415992600000000,  0.2509060700000000,  0.4471925400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6584007400000000,  0.7490939300000000,  0.4471925400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2490939300000000,  0.8415992600000000,  0.9471925400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7490939300000000,  0.3415992600000000,  0.5528074600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1584007400000000,  0.2490939300000000,  0.0528074600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8415992600000000,  0.7509060700000000,  0.0528074600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2509060700000000,  0.6584007400000000,  0.5528074600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7932625100000000,  0.3796264700000000,  0.0385699600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1203735300000000,  0.2932625100000000,  0.5385699600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8796264700000000,  0.7067374900000000,  0.5385699600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0531212400000000,  0.6019932300000000,  0.7402723200000000 ]
  mass: 15.999400
- symbol: Nd # 45
  coordinates: [  0.9347210600000000,  0.8678809800000000,  0.7519197700000000 ]
  mass: 144.242000
- symbol: Nd # 46
  coordinates: [  0.6321190200000000,  0.4347210600000000,  0.2519197700000000 ]
  mass: 144.242000
- symbol: Nd # 47
  coordinates: [  0.3678809800000000,  0.5652789400000000,  0.2519197700000000 ]
  mass: 144.242000
- symbol: Nd # 48
  coordinates: [  0.0652789400000000,  0.1321190200000000,  0.7519197700000000 ]
  mass: 144.242000
- symbol: Nd # 49
  coordinates: [  0.5652789400000000,  0.6321190200000000,  0.7480802300000000 ]
  mass: 144.242000
- symbol: Nd # 50
  coordinates: [  0.8678809800000000,  0.0652789400000000,  0.2480802300000000 ]
  mass: 144.242000
- symbol: Nd # 51
  coordinates: [  0.1321190200000000,  0.9347210600000000,  0.2480802300000000 ]
  mass: 144.242000
- symbol: Nd # 52
  coordinates: [  0.4347210600000000,  0.3678809800000000,  0.7480802300000000 ]
  mass: 144.242000
- symbol: Nd # 53
  coordinates: [  0.3613086600000000,  0.0570575700000000,  0.6787279300000000 ]
  mass: 144.242000
- symbol: Nd # 54
  coordinates: [  0.4429424300000000,  0.8613086599999999,  0.1787279300000000 ]
  mass: 144.242000
- symbol: Nd # 55
  coordinates: [  0.5570575700000000,  0.1386913400000000,  0.1787279300000000 ]
  mass: 144.242000
- symbol: Nd # 56
  coordinates: [  0.6386913400000001,  0.9429424300000000,  0.6787279300000000 ]
  mass: 144.242000
- symbol: Nd # 57
  coordinates: [  0.1386913400000000,  0.4429424300000000,  0.8212720700000000 ]
  mass: 144.242000
- symbol: Nd # 58
  coordinates: [  0.0570575700000000,  0.6386913400000001,  0.3212720700000000 ]
  mass: 144.242000
- symbol: Nd # 59
  coordinates: [  0.9429424300000000,  0.3613086600000000,  0.3212720700000000 ]
  mass: 144.242000
- symbol: Nd # 60
  coordinates: [  0.8613086599999999,  0.5570575700000000,  0.8212720700000000 ]
  mass: 144.242000
- symbol: Re # 61
  coordinates: [  0.7741643300000000,  0.6632023200000000,  0.3195952200000000 ]
  mass: 186.207000
- symbol: Re # 62
  coordinates: [  0.8367976800000000,  0.2741643300000000,  0.8195952200000000 ]
  mass: 186.207000
- symbol: Re # 63
  coordinates: [  0.1632023200000000,  0.7258356700000000,  0.8195952200000000 ]
  mass: 186.207000
- symbol: Re # 64
  coordinates: [  0.2258356700000000,  0.3367976800000000,  0.3195952200000000 ]
  mass: 186.207000
- symbol: Re # 65
  coordinates: [  0.7258356700000000,  0.8367976800000000,  0.1804047800000000 ]
  mass: 186.207000
- symbol: Re # 66
  coordinates: [  0.6632023200000000,  0.2258356700000000,  0.6804047800000000 ]
  mass: 186.207000
- symbol: Re # 67
  coordinates: [  0.3367976800000000,  0.7741643300000000,  0.6804047800000000 ]
  mass: 186.207000
- symbol: Re # 68
  coordinates: [  0.2741643300000000,  0.1632023200000000,  0.1804047800000000 ]
  mass: 186.207000
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