mp-23959-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.5824940999999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.5385122800000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.9665855600000004 ] # c
points:
- symbol: H # 1
coordinates: [ 0.9532670100000000, 0.1915619900000000, 0.8802464100000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.5467329900000000, 0.8084380100000000, 0.3802464100000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.2967329900000000, 0.9415619900000000, 0.6302464100000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.2032670100000000, 0.0584380100000000, 0.1302464100000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.9532670100000000, 0.6915619900000000, 0.3802464100000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.5467329900000000, 0.3084380100000000, 0.8802464100000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.2967329900000000, 0.4415619900000000, 0.1302464100000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.2032670100000000, 0.5584380100000000, 0.6302464100000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.4532670100000000, 0.1915619900000000, 0.3802464100000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.0467329900000000, 0.8084380100000000, 0.8802464100000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.7967329900000000, 0.9415619900000000, 0.1302464100000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.7032670100000000, 0.0584380100000000, 0.6302464100000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.4532670100000000, 0.6915619900000000, 0.8802464100000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.0467329900000000, 0.3084380100000000, 0.3802464100000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.7967329900000000, 0.4415619900000000, 0.6302464100000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.7032670100000000, 0.5584380100000000, 0.1302464100000000 ]
mass: 1.007940
- symbol: O # 17
coordinates: [ 0.6173988300000000, 0.9701937000000000, 0.6321727400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3826011700000000, 0.0298063000000000, 0.6321727400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6326011700000000, 0.2201937000000000, 0.8821727400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3673988300000000, 0.7798063000000000, 0.8821727400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4703555600000000, 0.8830784000000000, 0.3782162400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0296444400000000, 0.1169216000000000, 0.8782162400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2796444400000000, 0.1330784000000000, 0.1282162400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2203555600000000, 0.8669216000000000, 0.6282162400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6173988300000000, 0.4701937000000000, 0.1321727400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3826011700000000, 0.5298063000000000, 0.1321727400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6326011700000000, 0.7201937000000000, 0.3821727400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3673988300000000, 0.2798063000000000, 0.3821727400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4703555600000000, 0.3830784000000000, 0.8782162400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0296444400000000, 0.6169216000000000, 0.3782162400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.2796444400000000, 0.6330784000000000, 0.6282162400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2203555600000000, 0.3669216000000000, 0.1282162400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1173988300000000, 0.9701937000000000, 0.1321727400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8826011700000000, 0.0298063000000000, 0.1321727400000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1326011700000000, 0.2201937000000000, 0.3821727400000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8673988300000000, 0.7798063000000000, 0.3821727400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.9703555600000000, 0.8830784000000000, 0.8782162400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5296444400000000, 0.1169216000000000, 0.3782162400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7796444400000000, 0.1330784000000000, 0.6282162400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7203555600000000, 0.8669216000000000, 0.1282162400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1173988300000000, 0.4701937000000000, 0.6321727400000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.8826011700000000, 0.5298063000000000, 0.6321727400000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1326011700000000, 0.7201937000000000, 0.8821727400000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8673988300000000, 0.2798063000000000, 0.8821727400000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.9703555600000000, 0.3830784000000000, 0.3782162400000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.5296444400000000, 0.6169216000000000, 0.8782162400000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.7796444400000000, 0.6330784000000000, 0.1282162400000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7203555600000000, 0.3669216000000000, 0.6282162400000000 ]
mass: 15.999400
- symbol: P # 49
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2598590400000000 ]
mass: 30.973762
- symbol: P # 50
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5098590400000000 ]
mass: 30.973762
- symbol: P # 51
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7598590400000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0098590400000000 ]
mass: 30.973762
- symbol: P # 53
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7598590400000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0098590400000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2598590400000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5098590400000000 ]
mass: 30.973762
- symbol: K # 57
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7519701700000000 ]
mass: 39.098300
- symbol: K # 58
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0019701700000000 ]
mass: 39.098300
- symbol: K # 59
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2519701700000000 ]
mass: 39.098300
- symbol: K # 60
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5019701700000000 ]
mass: 39.098300
- symbol: K # 61
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2519701700000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5019701700000000 ]
mass: 39.098300
- symbol: K # 63
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7519701700000000 ]
mass: 39.098300
- symbol: K # 64
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0019701700000000 ]
mass: 39.098300
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
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.