mp-6416-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.