m (87)¶

Date page updated: 2018-4-17
Space group type: I4/m (87) / -I 4
Number of formula units (Z): 2
Phonon raw data: mp-6416-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6416/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    13.5951827099999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.5951827099999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6430765400000000 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1483868500000000,  0.7423865300000000,  0.7513362300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2423865300000000,  0.3516131500000000,  0.2513362300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7576134700000000,  0.6483868500000000,  0.2513362300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8516131500000000,  0.2576134700000000,  0.7513362300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8516131500000000,  0.2576134700000000,  0.2486637700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7576134700000000,  0.6483868500000000,  0.7486637700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2423865300000000,  0.3516131500000000,  0.7486637700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1483868500000000,  0.7423865300000000,  0.2486637700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3228883600000000,  0.5485816100000001,  0.7507202500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0485816100000000,  0.1771116400000000,  0.2507202500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9514183899999999,  0.8228883600000000,  0.2507202500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6771116400000000,  0.4514183900000000,  0.7507202500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6771116400000000,  0.4514183900000000,  0.2492797500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9514183899999999,  0.8228883600000000,  0.7492797500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0485816100000000,  0.1771116400000000,  0.7492797500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3228883600000000,  0.5485816100000001,  0.2492797500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1290960800000000,  0.5391891000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8709039200000001,  0.4608109000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9608109000000000,  0.6290960799999999,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0391891000000000,  0.3709039200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6483868500000000,  0.2423865300000000,  0.2513362300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7423865300000000,  0.8516131500000000,  0.7513362300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2576134700000000,  0.1483868500000000,  0.7513362300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3516131500000000,  0.7576134700000000,  0.2513362300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3516131500000000,  0.7576134700000000,  0.7486637700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2576134700000000,  0.1483868500000000,  0.2486637700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7423865300000000,  0.8516131500000000,  0.2486637700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6483868500000000,  0.2423865300000000,  0.7486637700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8228883600000000,  0.0485816100000000,  0.2507202500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5485816100000001,  0.6771116400000000,  0.7507202500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4514183900000000,  0.3228883600000000,  0.7507202500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1771116400000000,  0.9514183899999999,  0.2507202500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1771116400000000,  0.9514183899999999,  0.7492797500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4514183900000000,  0.3228883600000000,  0.2492797500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5485816100000001,  0.6771116400000000,  0.2492797500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8228883600000000,  0.0485816100000000,  0.7492797500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6290960799999999,  0.0391891000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3709039200000000,  0.9608109000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4608109000000000,  0.1290960800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5391891000000000,  0.8709039200000001,  0.5000000000000000 ]
  mass: 15.999400
- symbol: Zn # 43
  coordinates: [  0.0404279000000000,  0.7503121500000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.2503121500000000,  0.4595721000000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.7496878500000000,  0.5404279000000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.9595721000000000,  0.2496878500000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.5404279000000000,  0.2503121500000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.7503121500000000,  0.9595721000000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.2496878500000000,  0.0404279000000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.4595721000000000,  0.7496878500000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Ba # 51
  coordinates: [  0.0363247900000000,  0.3599359400000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.8599359400000000,  0.4636752100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.1400640600000000,  0.5363247900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.9636752100000000,  0.6400640600000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.5363247900000000,  0.8599359400000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.3599359400000000,  0.9636752100000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.6400640600000000,  0.0363247900000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.4636752100000000,  0.1400640600000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Er # 61
  coordinates: [  0.9120070400000000,  0.1424687000000000,  0.5000000000000000 ]
  mass: 167.259000
- symbol: Er # 62
  coordinates: [  0.6424687000000000,  0.5879929600000000,  0.0000000000000000 ]
  mass: 167.259000
- symbol: Er # 63
  coordinates: [  0.3575313000000000,  0.4120070400000000,  0.0000000000000000 ]
  mass: 167.259000
- symbol: Er # 64
  coordinates: [  0.0879929600000000,  0.8575313000000000,  0.5000000000000000 ]
  mass: 167.259000
- symbol: Er # 65
  coordinates: [  0.7472766800000000,  0.3319938100000000,  0.5000000000000000 ]
  mass: 167.259000
- symbol: Er # 66
  coordinates: [  0.8319938099999999,  0.7527233200000000,  0.0000000000000000 ]
  mass: 167.259000
- symbol: Er # 67
  coordinates: [  0.1680061900000000,  0.2472766800000000,  0.0000000000000000 ]
  mass: 167.259000
- symbol: Er # 68
  coordinates: [  0.2527233200000000,  0.6680061900000001,  0.5000000000000000 ]
  mass: 167.259000
- symbol: Er # 69
  coordinates: [  0.4120070400000000,  0.6424687000000000,  0.0000000000000000 ]
  mass: 167.259000
- symbol: Er # 70
  coordinates: [  0.1424687000000000,  0.0879929600000000,  0.5000000000000000 ]
  mass: 167.259000
- symbol: Er # 71
  coordinates: [  0.8575313000000000,  0.9120070400000000,  0.5000000000000000 ]
  mass: 167.259000
- symbol: Er # 72
  coordinates: [  0.5879929600000000,  0.3575313000000000,  0.0000000000000000 ]
  mass: 167.259000
- symbol: Er # 73
  coordinates: [  0.2472766800000000,  0.8319938099999999,  0.0000000000000000 ]
  mass: 167.259000
- symbol: Er # 74
  coordinates: [  0.3319938100000000,  0.2527233200000000,  0.5000000000000000 ]
  mass: 167.259000
- symbol: Er # 75
  coordinates: [  0.6680061900000001,  0.7472766800000000,  0.5000000000000000 ]
  mass: 167.259000
- symbol: Er # 76
  coordinates: [  0.7527233200000000,  0.1680061900000000,  0.0000000000000000 ]
  mass: 167.259000
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
- 73
- 74
- 75
- 76
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.