mp-23559-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.6573024400000005, 0.0000000100000000, 0.0000000000000000 ] # a
- [ -4.8286512300000002, 8.3634692299999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.2858246500000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0615862200000000, 0.6328066400000000, 0.2103508700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3671933600000000, 0.4287795800000000, 0.2103508700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5712204200000000, 0.9384137800000000, 0.2103508700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6050804500000000, 0.7005266900000000, 0.1229824600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2994733100000000, 0.9045537500000000, 0.1229824600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0954462500000000, 0.3949195500000000, 0.1229824600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5225059600000000, 0.8197428300000000, 0.3937045000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1802571700000000, 0.7027631400000000, 0.3937045000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8247205000000000, 0.2894512900000000, 0.2406877600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4647307900000000, 0.1752795000000000, 0.2406877600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7105487100000000, 0.5352692100000001, 0.2406877600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8419461700000000, 0.0438820400000000, 0.0926455700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2019358700000000, 0.1580538300000000, 0.0926455700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9561179600000000, 0.7980641300000000, 0.0926455700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3694298100000000, 0.8558393000000000, 0.9396288400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4864094900000000, 0.6305701900000000, 0.9396288400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1441607000000000, 0.5135905100000000, 0.9396288400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2972368600000000, 0.4774940400000000, 0.3937045000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7282528900000000, 0.9661399700000000, 0.5436842000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0338600300000000, 0.7621129200000000, 0.5436842000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2378870800000000, 0.2717471100000000, 0.5436842000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2717471100000000, 0.0338600300000000, 0.4563158000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9661399700000000, 0.2378870800000000, 0.4563158000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7621129200000000, 0.7282528900000000, 0.4563158000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1891726300000000, 0.1530761600000000, 0.7270378300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8469238400000000, 0.0360964700000000, 0.7270378300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4913871600000000, 0.6227846200000000, 0.5740211000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1313974600000000, 0.5086128400000000, 0.5740211000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3772153800000000, 0.8686025400000000, 0.5740211000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5086128400000000, 0.3772153800000000, 0.4259789000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8686025400000000, 0.4913871600000000, 0.4259789000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6227846200000000, 0.1313974600000000, 0.4259789000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0360964700000000, 0.1891726300000000, 0.2729621700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1530761600000000, 0.9639035300000000, 0.2729621700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8108273700000000, 0.8469238400000000, 0.2729621700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9639035300000000, 0.8108273700000000, 0.7270378300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3949195500000000, 0.2994733100000000, 0.8770175400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7005266900000000, 0.0954462500000000, 0.8770175400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9045537500000000, 0.6050804500000000, 0.8770175400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.9384137800000000, 0.3671933600000000, 0.7896491300000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6328066400000000, 0.5712204200000000, 0.7896491300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.4287795800000000, 0.0615862200000000, 0.7896491300000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8558393000000000, 0.4864094900000000, 0.0603711600000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5135905100000000, 0.3694298100000000, 0.0603711600000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1580538300000000, 0.9561179600000000, 0.9073544300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.7980641300000000, 0.8419461700000000, 0.9073544300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.0438820400000000, 0.2019358700000000, 0.9073544300000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.1752795000000000, 0.7105487100000000, 0.7593122400000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.5352692100000001, 0.8247205000000000, 0.7593122400000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.2894512900000000, 0.4647307900000000, 0.7593122400000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.7027631400000000, 0.5225059600000000, 0.6062955000000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.8197428300000000, 0.2972368600000000, 0.6062955000000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.4774940400000000, 0.1802571700000000, 0.6062955000000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.6305701900000000, 0.1441607000000000, 0.0603711600000000 ]
mass: 15.999400
- symbol: In # 55
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4891491000000000 ]
mass: 114.818000
- symbol: In # 56
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8441842400000000 ]
mass: 114.818000
- symbol: In # 57
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8224824300000000 ]
mass: 114.818000
- symbol: In # 58
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1775175700000000 ]
mass: 114.818000
- symbol: In # 59
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1558157600000000 ]
mass: 114.818000
- symbol: In # 60
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5108509000000000 ]
mass: 114.818000
- symbol: I # 61
coordinates: [ 0.6249968800000000, 0.9531469500000000, 0.0852859600000000 ]
mass: 126.904470
- symbol: I # 62
coordinates: [ 0.6198136100000000, 0.6614833900000000, 0.2480473700000000 ]
mass: 126.904470
- symbol: I # 63
coordinates: [ 0.3385166100000000, 0.9583302100000000, 0.2480473700000000 ]
mass: 126.904470
- symbol: I # 64
coordinates: [ 0.0416697900000000, 0.3801863900000000, 0.2480473700000000 ]
mass: 126.904470
- symbol: I # 65
coordinates: [ 0.3281500600000000, 0.3750031200000000, 0.0852859600000000 ]
mass: 126.904470
- symbol: I # 66
coordinates: [ 0.0468530500000000, 0.6718499400000000, 0.0852859600000000 ]
mass: 126.904470
- symbol: I # 67
coordinates: [ 0.2916635500000000, 0.2864802800000000, 0.4186192900000000 ]
mass: 126.904470
- symbol: I # 68
coordinates: [ 0.2864802800000000, 0.9948167200000000, 0.5813807100000000 ]
mass: 126.904470
- symbol: I # 69
coordinates: [ 0.0051832800000000, 0.2916635500000000, 0.5813807100000000 ]
mass: 126.904470
- symbol: I # 70
coordinates: [ 0.7083364500000000, 0.7135197200000000, 0.5813807100000000 ]
mass: 126.904470
- symbol: I # 71
coordinates: [ 0.9948167200000000, 0.7083364500000000, 0.4186192900000000 ]
mass: 126.904470
- symbol: I # 72
coordinates: [ 0.7135197200000000, 0.0051832800000000, 0.4186192900000000 ]
mass: 126.904470
- symbol: I # 73
coordinates: [ 0.9583302100000000, 0.6198136100000000, 0.7519526300000000 ]
mass: 126.904470
- symbol: I # 74
coordinates: [ 0.9531469500000000, 0.3281500600000000, 0.9147140400000000 ]
mass: 126.904470
- symbol: I # 75
coordinates: [ 0.6718499400000000, 0.6249968800000000, 0.9147140400000000 ]
mass: 126.904470
- symbol: I # 76
coordinates: [ 0.3750031200000000, 0.0468530500000000, 0.9147140400000000 ]
mass: 126.904470
- symbol: I # 77
coordinates: [ 0.6614833900000000, 0.0416697900000000, 0.7519526300000000 ]
mass: 126.904470
- symbol: I # 78
coordinates: [ 0.3801863900000000, 0.3385166100000000, 0.7519526300000000 ]
mass: 126.904470
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.