mp-24469-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.1069570300000002, 0.0000000000000000, 0.0018051500000000 ] # a
- [ 0.0000000000000000, 8.8417888399999995, 0.0000000000000000 ] # b
- [ -1.8751492000000001, 0.0000000000000000, 19.0741622699999986 ] # c
points:
- symbol: H # 1
coordinates: [ 0.3621033400000000, 0.6581752700000000, 0.5617772599999999 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.8621033400000000, 0.8418247300000000, 0.0617772600000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.1366924800000000, 0.8393269000000000, 0.4401199100000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.6366924800000000, 0.6606731000000000, 0.9401199099999999 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.8621033400000000, 0.1581752700000000, 0.5617772599999999 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.3621033400000000, 0.3418247300000000, 0.0617772600000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.6366924800000000, 0.3393269000000000, 0.4401199100000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.1366924800000000, 0.1606731000000000, 0.9401199099999999 ]
mass: 1.007940
- symbol: O # 9
coordinates: [ 0.4528734100000000, 0.5637058600000000, 0.5531385700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9528734100000000, 0.9362941400000000, 0.0531385700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0452182600000000, 0.9336294800000000, 0.4486275200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5452182600000000, 0.5663705200000000, 0.9486275199999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7688414000000000, 0.8998332300000000, 0.6817292300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2688414000000000, 0.6001667700000000, 0.1817292300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.7095246400000000, 0.6057859900000000, 0.3203758700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2095246400000000, 0.8942140100000000, 0.8203758700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2909169200000000, 0.7831940800000000, 0.6707171200000001 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7909169200000000, 0.7168059200000000, 0.1707171200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5381602500000000, 0.9458991300000000, 0.9483485500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0381602500000000, 0.5541008700000000, 0.4483485500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9561898500000000, 0.5608552500000000, 0.0611639300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4561898500000000, 0.9391447500000000, 0.5611639300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1052672000000000, 0.7545697400000000, 0.9405897900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6052672000000000, 0.7454302600000000, 0.4405897900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3803178500000000, 0.7494027400000000, 0.0533608200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8803178500000000, 0.7505972600000000, 0.5533608200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1404652300000000, 0.5988664400000000, 0.8213496700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6404652300000000, 0.9011335600000000, 0.3213496700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3586625300000000, 0.9164242700000000, 0.1800260500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8586625300000000, 0.5835757300000000, 0.6800260500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7293277800000000, 0.7775649500000000, 0.8310108200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2293277800000000, 0.7224350500000000, 0.3310108200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9528734100000000, 0.0637058600000000, 0.5531385700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4528734100000000, 0.4362941400000000, 0.0531385700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5452182600000000, 0.4336294800000000, 0.4486275200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0452182600000000, 0.0663705200000000, 0.9486275199999999 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2688414000000000, 0.3998332300000000, 0.6817292300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7688414000000000, 0.1001667700000000, 0.1817292300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2095246400000000, 0.1057859900000000, 0.3203758700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7095246400000000, 0.3942140100000000, 0.8203758700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.7909169200000000, 0.2831940800000000, 0.6707171200000001 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2909169200000000, 0.2168059200000000, 0.1707171200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0381602500000000, 0.4458991300000000, 0.9483485500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5381602500000000, 0.0541008700000000, 0.4483485500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.4561898500000000, 0.0608552500000000, 0.0611639300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.9561898500000000, 0.4391447500000000, 0.5611639300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.6052672000000000, 0.2545697400000000, 0.9405897900000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.1052672000000000, 0.2454302600000000, 0.4405897900000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.8803178500000000, 0.2494027400000000, 0.0533608200000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.3803178500000000, 0.2505972600000000, 0.5533608200000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.6404652300000000, 0.0988664400000000, 0.8213496700000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.1404652300000000, 0.4011335600000000, 0.3213496700000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.8586625300000000, 0.4164242700000000, 0.1800260500000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.3586625300000000, 0.0835757300000000, 0.6800260500000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.2293277800000000, 0.2775649500000000, 0.8310108200000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.7293277800000000, 0.2224350500000000, 0.3310108200000000 ]
mass: 15.999400
- symbol: Al # 57
coordinates: [ 0.9526111200000000, 0.7576510800000000, 0.6432503000000001 ]
mass: 26.981539
- symbol: Al # 58
coordinates: [ 0.4526111200000000, 0.7423489200000000, 0.1432503000000000 ]
mass: 26.981539
- symbol: Al # 59
coordinates: [ 0.2499771900000000, 0.9176400400000000, 0.0009360200000000 ]
mass: 26.981539
- symbol: Al # 60
coordinates: [ 0.7499771900000000, 0.5823599600000000, 0.5009360200000000 ]
mass: 26.981539
- symbol: Al # 61
coordinates: [ 0.2499259100000000, 0.5842709600000000, 0.0007892100000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.7499259100000000, 0.9157290400000000, 0.5007892100000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.0362923900000000, 0.5711865699999999, 0.3584945100000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.5362923900000000, 0.9288134300000001, 0.8584945100000000 ]
mass: 26.981539
- symbol: Al # 65
coordinates: [ 0.4526111200000000, 0.2576510800000000, 0.6432503000000001 ]
mass: 26.981539
- symbol: Al # 66
coordinates: [ 0.9526111200000000, 0.2423489200000000, 0.1432503000000000 ]
mass: 26.981539
- symbol: Al # 67
coordinates: [ 0.7499771900000000, 0.4176400400000000, 0.0009360200000000 ]
mass: 26.981539
- symbol: Al # 68
coordinates: [ 0.2499771900000000, 0.0823599600000000, 0.5009360200000000 ]
mass: 26.981539
- symbol: Al # 69
coordinates: [ 0.7499259100000000, 0.0842709600000000, 0.0007892100000000 ]
mass: 26.981539
- symbol: Al # 70
coordinates: [ 0.2499259100000000, 0.4157290400000000, 0.5007892100000000 ]
mass: 26.981539
- symbol: Al # 71
coordinates: [ 0.5362923900000000, 0.0711865700000000, 0.3584945100000000 ]
mass: 26.981539
- symbol: Al # 72
coordinates: [ 0.0362923900000000, 0.4288134300000000, 0.8584945100000000 ]
mass: 26.981539
- symbol: Si # 73
coordinates: [ 0.9650941300000000, 0.5728284700000000, 0.1463782000000000 ]
mass: 28.085500
- symbol: Si # 74
coordinates: [ 0.4650941300000000, 0.9271715300000000, 0.6463782000000000 ]
mass: 28.085500
- symbol: Si # 75
coordinates: [ 0.0456718400000000, 0.7582398400000000, 0.8553541400000000 ]
mass: 28.085500
- symbol: Si # 76
coordinates: [ 0.5456718400000000, 0.7417601600000000, 0.3553541400000000 ]
mass: 28.085500
- symbol: Si # 77
coordinates: [ 0.4650941300000000, 0.0728284700000000, 0.1463782000000000 ]
mass: 28.085500
- symbol: Si # 78
coordinates: [ 0.9650941300000000, 0.4271715300000000, 0.6463782000000000 ]
mass: 28.085500
- symbol: Si # 79
coordinates: [ 0.5456718400000000, 0.2582398400000000, 0.8553541400000000 ]
mass: 28.085500
- symbol: Si # 80
coordinates: [ 0.0456718400000000, 0.2417601600000000, 0.3553541400000000 ]
mass: 28.085500
- symbol: Ca # 81
coordinates: [ 0.0001662200000000, 0.9057880300000000, 0.2508624700000000 ]
mass: 40.078000
- symbol: Ca # 82
coordinates: [ 0.5001662200000000, 0.5942119700000000, 0.7508624699999999 ]
mass: 40.078000
- symbol: Ca # 83
coordinates: [ 0.5001662200000000, 0.4057880300000000, 0.2508624700000000 ]
mass: 40.078000
- symbol: Ca # 84
coordinates: [ 0.0001662200000000, 0.0942119700000000, 0.7508624699999999 ]
mass: 40.078000
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
- 79
- 80
- 81
- 82
- 83
- 84
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.