mp-17349-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.4711143199999999, 0.0000000000000000, 0.0246852400000000 ] # a
- [ 0.0000000000000000, 12.8102691899999996, 0.0000000000000000 ] # b
- [ -2.7200910700000001, 0.0000000000000000, 6.0381038900000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5891130800000000, 0.1508664400000000, 0.2169434800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4108869200000000, 0.1508664400000000, 0.2830565200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4108869200000000, 0.8491335600000000, 0.7830565200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5891130800000000, 0.8491335600000000, 0.7169434800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5505912600000000, 0.2971260200000000, 0.4568941400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4494087400000000, 0.2971260200000000, 0.0431058600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4494087400000000, 0.7028739800000000, 0.5431058600000001 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5505912600000000, 0.7028739800000000, 0.9568941399999999 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1707588200000000, 0.1633969900000000, 0.4161495200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8292411800000000, 0.1633969900000000, 0.0838504800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8292411800000000, 0.8366030100000000, 0.5838504799999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1707588200000000, 0.8366030100000000, 0.9161495200000001 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1646514400000000, 0.0014519500000000, 0.6219585700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8353485600000000, 0.0014519500000000, 0.8780414300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8353485600000000, 0.9985480500000000, 0.3780414300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1646514400000000, 0.9985480500000000, 0.1219585700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3644886700000000, 0.9233807100000000, 0.1693378300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6355113300000000, 0.9233807100000000, 0.3306621700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6355113300000000, 0.0766192900000000, 0.8306621700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3644886700000000, 0.0766192900000000, 0.6693378300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2368089900000000, 0.8287858900000000, 0.3281039100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7631910100000000, 0.8287858900000000, 0.1718960900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7631910100000000, 0.1712141100000000, 0.6718960899999999 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2368089900000000, 0.1712141100000000, 0.8281039100000001 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0891130800000000, 0.6508664400000000, 0.2169434800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9108869200000000, 0.6508664400000000, 0.2830565200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9108869200000000, 0.3491335600000000, 0.7830565200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0891130800000000, 0.3491335600000000, 0.7169434800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0505912600000000, 0.7971260200000000, 0.4568941400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9494087400000000, 0.7971260200000000, 0.0431058600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9494087400000000, 0.2028739800000000, 0.5431058600000001 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0505912600000000, 0.2028739800000000, 0.9568941399999999 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6707588200000000, 0.6633969900000000, 0.4161495200000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3292411800000000, 0.6633969900000000, 0.0838504800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3292411800000000, 0.3366030100000000, 0.5838504799999999 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6707588200000000, 0.3366030100000000, 0.9161495200000001 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.6646514400000000, 0.5014519500000000, 0.6219585700000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3353485600000000, 0.5014519500000000, 0.8780414300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3353485600000000, 0.4985480500000000, 0.3780414300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6646514400000000, 0.4985480500000000, 0.1219585700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8644886700000000, 0.4233807100000000, 0.1693378300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1355113300000000, 0.4233807100000000, 0.3306621700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1355113300000000, 0.5766192900000000, 0.8306621700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8644886700000000, 0.5766192900000000, 0.6693378300000000 ]
mass: 15.999400
- symbol: O # 45
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mass: 15.999400
- symbol: O # 46
coordinates: [ 0.2631910100000000, 0.3287858900000000, 0.1718960900000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.2631910100000000, 0.6712141100000000, 0.6718960899999999 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7368089900000000, 0.6712141100000000, 0.8281039100000001 ]
mass: 15.999400
- symbol: Na # 49
coordinates: [ 0.5000000000000000, 0.7757117000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.5000000000000000, 0.4824127600000000, 0.2500000000000000 ]
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- symbol: Na # 51
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
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- symbol: Na # 52
coordinates: [ 0.5000000000000000, 0.5175872400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.5000000000000000, 0.2242883000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.0000000000000000, 0.2757117000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.0000000000000000, 0.9824127600000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.0000000000000000, 0.0175872400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.0000000000000000, 0.7242883000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: P # 61
coordinates: [ 0.7608254400000000, 0.8981951700000000, 0.3663361700000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.7608254400000000, 0.1018048300000000, 0.8663361700000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.5000000000000000, 0.2260442400000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.5000000000000000, 0.7739557600000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.2391745600000000, 0.8981951700000000, 0.1336638300000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.2391745600000000, 0.1018048300000000, 0.6336638300000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.2608254400000000, 0.3981951700000000, 0.3663361700000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.2608254400000000, 0.6018048300000000, 0.8663361700000000 ]
mass: 30.973762
- symbol: P # 69
coordinates: [ 0.0000000000000000, 0.7260442400000000, 0.2500000000000000 ]
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- symbol: P # 70
coordinates: [ 0.0000000000000000, 0.2739557600000000, 0.7500000000000000 ]
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- symbol: P # 71
coordinates: [ 0.7391745600000000, 0.3981951700000000, 0.1336638300000000 ]
mass: 30.973762
- symbol: P # 72
coordinates: [ 0.7391745600000000, 0.6018048300000000, 0.6336638300000000 ]
mass: 30.973762
- symbol: In # 73
coordinates: [ 0.2274810600000000, 0.1562059200000000, 0.1554663500000000 ]
mass: 114.818000
- symbol: In # 74
coordinates: [ 0.7725189400000000, 0.8437940800000000, 0.8445336500000000 ]
mass: 114.818000
- symbol: In # 75
coordinates: [ 0.2274810600000000, 0.8437940800000000, 0.6554663500000000 ]
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- symbol: In # 76
coordinates: [ 0.7725189400000000, 0.1562059200000000, 0.3445336500000000 ]
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- symbol: In # 77
coordinates: [ 0.7274810600000000, 0.6562059200000000, 0.1554663500000000 ]
mass: 114.818000
- symbol: In # 78
coordinates: [ 0.2725189400000000, 0.3437940800000000, 0.8445336500000000 ]
mass: 114.818000
- symbol: In # 79
coordinates: [ 0.7274810600000000, 0.3437940800000000, 0.6554663500000000 ]
mass: 114.818000
- symbol: In # 80
coordinates: [ 0.2725189400000000, 0.6562059200000000, 0.3445336500000000 ]
mass: 114.818000
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
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.