mp-23979-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 15.0983835600000003, 0.0000000000000000, -0.0786768500000000 ] # a
- [ 0.0000000000000000, 5.9800500999999997, 0.0000000000000000 ] # b
- [ -2.4279881699999999, 0.0000000000000000, 9.8580828799999995 ] # c
points:
- symbol: H # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 1.007940
- symbol: O # 5
coordinates: [ 0.1284254700000000, 0.4583802900000000, 0.8797935500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3715745300000000, 0.9583802900000000, 0.6202064500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3715745300000000, 0.0416197100000000, 0.1202064500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1284254700000000, 0.5416197100000000, 0.3797935500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1552624600000000, 0.2517106100000000, 0.1287000700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3447375400000000, 0.7517106099999999, 0.3712999300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3447375400000000, 0.2482893900000000, 0.8712999299999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1552624600000000, 0.7482893900000001, 0.6287000700000001 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1594591200000000, 0.9955060400000000, 0.4025174100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3405408800000000, 0.4955060400000000, 0.0974825900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3405408800000000, 0.5044939600000000, 0.5974825900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1594591200000000, 0.0044939600000000, 0.9025174100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0016092000000000, 0.8277003200000000, 0.4363676800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4983908000000000, 0.3277003200000000, 0.0636323200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4983908000000000, 0.6722996800000000, 0.5636323200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0016092000000000, 0.1722996800000000, 0.9363676800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6284254700000000, 0.9583802900000000, 0.8797935500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8715745300000000, 0.4583802900000000, 0.6202064500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8715745300000000, 0.5416197100000000, 0.1202064500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6284254700000000, 0.0416197100000000, 0.3797935500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6552624600000000, 0.7517106099999999, 0.1287000700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8447375400000000, 0.2517106100000000, 0.3712999300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8447375400000000, 0.7482893900000001, 0.8712999299999999 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6552624600000000, 0.2482893900000000, 0.6287000700000001 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6594591200000000, 0.4955060400000000, 0.4025174100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8405408800000000, 0.9955060400000000, 0.0974825900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8405408800000000, 0.0044939600000000, 0.5974825900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6594591200000000, 0.5044939600000000, 0.9025174100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5016092000000000, 0.3277003200000000, 0.4363676800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9983908000000000, 0.8277003200000000, 0.0636323200000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9983908000000000, 0.1722996800000000, 0.5636323200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5016092000000000, 0.6722996800000000, 0.9363676800000000 ]
mass: 15.999400
- symbol: K # 37
coordinates: [ 0.0000000000000000, 0.2415704900000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.0000000000000000, 0.7584295100000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.1925487800000000, 0.2722852900000000, 0.6514472900000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.3074512200000000, 0.7722852900000000, 0.8485527100000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.1925487800000000, 0.7277147100000000, 0.1514472900000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.3074512200000000, 0.2277147100000000, 0.3485527100000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.5000000000000000, 0.7415704900000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.5000000000000000, 0.2584295100000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.6925487800000000, 0.7722852900000000, 0.6514472900000000 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.8074512200000000, 0.2722852900000000, 0.8485527100000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.6925487800000000, 0.2277147100000000, 0.1514472900000000 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.8074512200000000, 0.7277147100000000, 0.3485527100000000 ]
mass: 39.098300
- symbol: Se # 49
coordinates: [ 0.1168467700000000, 0.7730408300000000, 0.4620295100000000 ]
mass: 78.960000
- symbol: Se # 50
coordinates: [ 0.3831532300000000, 0.2730408300000000, 0.0379704900000000 ]
mass: 78.960000
- symbol: Se # 51
coordinates: [ 0.3831532300000000, 0.7269591700000000, 0.5379704900000000 ]
mass: 78.960000
- symbol: Se # 52
coordinates: [ 0.1168467700000000, 0.2269591700000000, 0.9620295100000000 ]
mass: 78.960000
- symbol: Se # 53
coordinates: [ 0.6168467700000000, 0.2730408300000000, 0.4620295100000000 ]
mass: 78.960000
- symbol: Se # 54
coordinates: [ 0.8831532300000000, 0.7730408300000000, 0.0379704900000000 ]
mass: 78.960000
- symbol: Se # 55
coordinates: [ 0.8831532300000000, 0.2269591700000000, 0.5379704900000000 ]
mass: 78.960000
- symbol: Se # 56
coordinates: [ 0.6168467700000000, 0.7269591700000000, 0.9620295100000000 ]
mass: 78.960000
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
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.