mp-6276-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.3268139899999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.3268139899999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.3268139899999998 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5842015500000000, 0.7612665400000000, 0.9823594800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0842015500000000, 0.7387334600000000, 0.0176405200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4157984500000000, 0.2612665400000000, 0.5176405200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7387334600000000, 0.0176405200000000, 0.0842015500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5176405200000000, 0.4157984500000000, 0.2612665400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0176405200000000, 0.0842015500000000, 0.7387334600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7612665400000000, 0.9823594800000000, 0.5842015500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9823594800000000, 0.5842015500000000, 0.7612665400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2612665400000000, 0.5176405200000000, 0.4157984500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2387334600000000, 0.4823594800000000, 0.9157984500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4823594800000000, 0.9157984500000000, 0.2387334600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9157984500000000, 0.2387334600000000, 0.4823594800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0741198900000000, 0.8578431700000000, 0.7592152400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5741198900000000, 0.6421568300000000, 0.2407847600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9258801100000000, 0.3578431700000000, 0.7407847600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6421568300000000, 0.2407847600000000, 0.5741198900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7407847600000000, 0.9258801100000000, 0.3578431700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2407847600000000, 0.5741198900000000, 0.6421568300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6731730000000000, 0.7766640600000000, 0.5276372800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8578431700000000, 0.7592152400000000, 0.0741198900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3578431700000000, 0.7407847600000000, 0.9258801100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1421568300000000, 0.2592152400000000, 0.4258801100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2592152400000000, 0.4258801100000000, 0.1421568300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4258801100000000, 0.1421568300000000, 0.2592152400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2233359400000000, 0.0276372800000000, 0.8268270000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7233359400000000, 0.4723627200000000, 0.1731730000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7766640600000000, 0.5276372800000000, 0.6731730000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4723627200000000, 0.1731730000000000, 0.7233359400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0981478400000000, 0.3162916100000000, 0.0073191800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0073191800000000, 0.0981478400000000, 0.3162916100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3162916100000000, 0.0073191800000000, 0.0981478400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1837083900000000, 0.9926808200000000, 0.5981478400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5073191800000000, 0.4018521600000000, 0.6837083900000001 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6837083900000001, 0.5073191800000000, 0.4018521600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.4926808200000000, 0.9018521600000000, 0.8162916099999999 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9926808200000000, 0.5981478400000000, 0.1837083900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8162916099999999, 0.4926808200000000, 0.9018521600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5981478400000000, 0.1837083900000000, 0.9926808200000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9018521600000000, 0.8162916099999999, 0.4926808200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.4018521600000000, 0.6837083900000001, 0.5073191800000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2766640600000000, 0.9723627200000000, 0.3268270000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3268270000000000, 0.2766640600000000, 0.9723627200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9723627200000000, 0.3268270000000000, 0.2766640600000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5276372800000000, 0.6731730000000000, 0.7766640600000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.8268270000000000, 0.2233359400000000, 0.0276372800000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.0276372800000000, 0.8268270000000000, 0.2233359400000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1731730000000000, 0.7233359400000000, 0.4723627200000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7592152400000000, 0.0741198900000000, 0.8578431700000000 ]
mass: 15.999400
- symbol: S # 49
coordinates: [ 0.2697477800000000, 0.6249367600000000, 0.5104188800000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.7697477800000000, 0.8750632400000000, 0.4895811200000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.7302522200000000, 0.1249367600000000, 0.9895811200000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.8750632400000000, 0.4895811200000000, 0.7697477800000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.9895811200000000, 0.7302522200000000, 0.1249367600000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.4895811200000000, 0.7697477800000000, 0.8750632400000000 ]
mass: 32.065000
- symbol: S # 55
coordinates: [ 0.6249367600000000, 0.5104188800000000, 0.2697477800000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.5104188800000000, 0.2697477800000000, 0.6249367600000000 ]
mass: 32.065000
- symbol: S # 57
coordinates: [ 0.1249367600000000, 0.9895811200000000, 0.7302522200000000 ]
mass: 32.065000
- symbol: S # 58
coordinates: [ 0.2302522200000000, 0.3750632400000000, 0.0104188800000000 ]
mass: 32.065000
- symbol: S # 59
coordinates: [ 0.0104188800000000, 0.2302522200000000, 0.3750632400000000 ]
mass: 32.065000
- symbol: S # 60
coordinates: [ 0.3750632400000000, 0.0104188800000000, 0.2302522200000000 ]
mass: 32.065000
- symbol: K # 61
coordinates: [ 0.6905014200000000, 0.1905014200000000, 0.3094985800000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.3094985800000000, 0.6905014200000000, 0.1905014200000000 ]
mass: 39.098300
- symbol: K # 63
coordinates: [ 0.9477330400000000, 0.5522669600000000, 0.4477330400000000 ]
mass: 39.098300
- symbol: K # 64
coordinates: [ 0.8094985800000000, 0.8094985800000000, 0.8094985800000000 ]
mass: 39.098300
- symbol: K # 65
coordinates: [ 0.0522669600000000, 0.0522669600000000, 0.0522669600000000 ]
mass: 39.098300
- symbol: K # 66
coordinates: [ 0.4477330400000000, 0.9477330400000000, 0.5522669600000000 ]
mass: 39.098300
- symbol: K # 67
coordinates: [ 0.5522669600000000, 0.4477330400000000, 0.9477330400000000 ]
mass: 39.098300
- symbol: K # 68
coordinates: [ 0.1905014200000000, 0.3094985800000000, 0.6905014200000000 ]
mass: 39.098300
- symbol: Cd # 69
coordinates: [ 0.3265070100000000, 0.3265070100000000, 0.3265070100000000 ]
mass: 112.411000
- symbol: Cd # 70
coordinates: [ 0.1734929900000000, 0.6734929900000000, 0.8265070100000000 ]
mass: 112.411000
- symbol: Cd # 71
coordinates: [ 0.8265070100000000, 0.1734929900000000, 0.6734929900000000 ]
mass: 112.411000
- symbol: Cd # 72
coordinates: [ 0.6734929900000000, 0.8265070100000000, 0.1734929900000000 ]
mass: 112.411000
- symbol: Cd # 73
coordinates: [ 0.4181580100000000, 0.0818419900000000, 0.9181580100000000 ]
mass: 112.411000
- symbol: Cd # 74
coordinates: [ 0.0818419900000000, 0.9181580100000000, 0.4181580100000000 ]
mass: 112.411000
- symbol: Cd # 75
coordinates: [ 0.5818419900000000, 0.5818419900000000, 0.5818419900000000 ]
mass: 112.411000
- symbol: Cd # 76
coordinates: [ 0.9181580100000000, 0.4181580100000000, 0.0818419900000000 ]
mass: 112.411000
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.