mp-16597-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8205084399999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.9102542199999997, 8.5048097899999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.3058793800000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.5891130900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5891130900000000, 0.5891130900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4108869100000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5891130900000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4108869100000000, 0.4108869100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0000000000000000, 0.4108869100000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1761348200000000, 0.1761348200000000, 0.1490821600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0000000000000000, 0.8238651800000000, 0.1490821600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8238651800000000, 0.0000000000000000, 0.1490821600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1761348200000000, 0.0000000000000000, 0.6490821600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.8238651800000000, 0.3509178400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8238651800000000, 0.8238651800000000, 0.6490821600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0000000000000000, 0.1761348200000000, 0.6490821600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8238651800000000, 0.8238651800000000, 0.8509178400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1761348200000000, 0.0000000000000000, 0.8509178400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8238651800000000, 0.0000000000000000, 0.3509178400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1761348200000000, 0.1761348200000000, 0.3509178400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0000000000000000, 0.1761348200000000, 0.8509178400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1567548900000000, 0.6779101900000000, 0.0905566600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5211552800000000, 0.8432451100000000, 0.0905566600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3220898100000000, 0.4788447200000000, 0.0905566600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6779101900000000, 0.5211552800000000, 0.5905566600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4788447200000000, 0.3220898100000000, 0.4094433400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8432451100000000, 0.3220898100000000, 0.5905566600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4788447200000000, 0.1567548900000000, 0.5905566600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3220898100000000, 0.8432451100000000, 0.9094433400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1567548900000000, 0.4788447200000000, 0.9094433400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8432451100000000, 0.5211552800000000, 0.4094433400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6779101900000000, 0.1567548900000000, 0.4094433400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5211552800000000, 0.6779101900000000, 0.9094433400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8432451100000000, 0.3220898100000000, 0.9094433400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4788447200000000, 0.1567548900000000, 0.9094433400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6779101900000000, 0.5211552800000000, 0.9094433400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3220898100000000, 0.4788447200000000, 0.4094433400000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5211552800000000, 0.6779101900000000, 0.5905566600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1567548900000000, 0.6779101900000000, 0.4094433400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4788447200000000, 0.3220898100000000, 0.0905566600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3220898100000000, 0.8432451100000000, 0.5905566600000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1567548900000000, 0.4788447200000000, 0.5905566600000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8432451100000000, 0.5211552800000000, 0.0905566600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6779101900000000, 0.1567548900000000, 0.0905566600000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.5211552800000000, 0.8432451100000000, 0.4094433400000000 ]
mass: 15.999400
- symbol: Si # 43
coordinates: [ 0.3420359300000000, 0.3420359300000000, 0.1424810500000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.0000000000000000, 0.6579640700000000, 0.1424810500000000 ]
mass: 28.085500
- symbol: Si # 45
coordinates: [ 0.6579640700000000, 0.0000000000000000, 0.1424810500000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.3420359300000000, 0.0000000000000000, 0.6424810500000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.0000000000000000, 0.6579640700000000, 0.3575189500000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.6579640700000000, 0.6579640700000000, 0.6424810500000000 ]
mass: 28.085500
- symbol: Si # 49
coordinates: [ 0.0000000000000000, 0.3420359300000000, 0.6424810500000000 ]
mass: 28.085500
- symbol: Si # 50
coordinates: [ 0.6579640700000000, 0.6579640700000000, 0.8575189500000000 ]
mass: 28.085500
- symbol: Si # 51
coordinates: [ 0.3420359300000000, 0.0000000000000000, 0.8575189500000000 ]
mass: 28.085500
- symbol: Si # 52
coordinates: [ 0.6579640700000000, 0.0000000000000000, 0.3575189500000000 ]
mass: 28.085500
- symbol: Si # 53
coordinates: [ 0.3420359300000000, 0.3420359300000000, 0.3575189500000000 ]
mass: 28.085500
- symbol: Si # 54
coordinates: [ 0.0000000000000000, 0.3420359300000000, 0.8575189500000000 ]
mass: 28.085500
- symbol: K # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 56
coordinates: [ 0.0000000000000000, 0.6671639700000001, 0.9084790900000000 ]
mass: 39.098300
- symbol: K # 57
coordinates: [ 0.6671639700000001, 0.6671639700000001, 0.4084790900000000 ]
mass: 39.098300
- symbol: K # 58
coordinates: [ 0.3328360300000000, 0.0000000000000000, 0.4084790900000000 ]
mass: 39.098300
- symbol: K # 59
coordinates: [ 0.6671639700000001, 0.0000000000000000, 0.9084790900000000 ]
mass: 39.098300
- symbol: K # 60
coordinates: [ 0.3328360300000000, 0.3328360300000000, 0.9084790900000000 ]
mass: 39.098300
- symbol: K # 61
coordinates: [ 0.0000000000000000, 0.6671639700000001, 0.5915209100000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 63
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 64
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 65
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 66
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 67
coordinates: [ 0.3328360300000000, 0.3328360300000000, 0.5915209100000000 ]
mass: 39.098300
- symbol: K # 68
coordinates: [ 0.0000000000000000, 0.3328360300000000, 0.0915209100000000 ]
mass: 39.098300
- symbol: K # 69
coordinates: [ 0.3328360300000000, 0.0000000000000000, 0.0915209100000000 ]
mass: 39.098300
- symbol: K # 70
coordinates: [ 0.6671639700000001, 0.0000000000000000, 0.5915209100000000 ]
mass: 39.098300
- symbol: K # 71
coordinates: [ 0.0000000000000000, 0.3328360300000000, 0.4084790900000000 ]
mass: 39.098300
- symbol: K # 72
coordinates: [ 0.6671639700000001, 0.6671639700000001, 0.0915209100000000 ]
mass: 39.098300
- symbol: Er # 73
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 167.259000
- symbol: Er # 74
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0000000000000000 ]
mass: 167.259000
- symbol: Er # 75
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5000000000000000 ]
mass: 167.259000
- symbol: Er # 76
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0000000000000000 ]
mass: 167.259000
- symbol: Er # 77
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5000000000000000 ]
mass: 167.259000
- symbol: Er # 78
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
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
- 77
- 78
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.