mp-6761-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ -4.2781554699999997, 7.4099826400000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 21.7806309700000007 ] # c
points:
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- symbol: O # 2
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- symbol: O # 3
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- symbol: O # 4
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- symbol: O # 5
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- symbol: O # 6
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- symbol: O # 7
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- symbol: O # 8
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- symbol: O # 9
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- symbol: O # 10
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- symbol: O # 11
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- symbol: O # 12
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- symbol: O # 13
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- symbol: O # 14
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- symbol: O # 15
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- symbol: O # 16
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- symbol: O # 17
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- symbol: O # 18
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- symbol: O # 19
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- symbol: O # 20
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- symbol: O # 21
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- symbol: O # 22
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- symbol: O # 23
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- symbol: O # 24
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- symbol: O # 25
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mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8086534100000000, 0.8358659300000000, 0.4128256000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1641340700000000, 0.9727874800000000, 0.4128256000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8580132499999999, 0.3605458500000000, 0.4205077300000000 ]
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- symbol: O # 29
coordinates: [ 0.6394541500000001, 0.4974674000000000, 0.4205077300000000 ]
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- symbol: O # 30
coordinates: [ 0.5025326000000000, 0.1419867500000000, 0.4205077300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9727874800000000, 0.8086534100000000, 0.5871744000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1913465900000000, 0.1641340700000000, 0.5871744000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8358659300000000, 0.0272125200000000, 0.5871744000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1419867500000000, 0.6394541500000001, 0.5794922700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3605458500000000, 0.5025326000000000, 0.5794922700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4974674000000000, 0.8580132499999999, 0.5794922700000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3143979100000000, 0.8422931400000000, 0.4744537900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5278952400000000, 0.6856020900000001, 0.4744537900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1577068600000000, 0.4721047600000000, 0.4744537900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3522687600000000, 0.8612285700000000, 0.3588795500000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5089598100000000, 0.6477312400000000, 0.3588795500000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1387714300000000, 0.4910401900000000, 0.3588795500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.6856020900000001, 0.1577068600000000, 0.5255462100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4721047600000000, 0.3143979100000000, 0.5255462100000000 ]
mass: 15.999400
- symbol: O # 45
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- symbol: O # 46
coordinates: [ 0.6477312400000000, 0.1387714300000000, 0.6411204500000000 ]
mass: 15.999400
- symbol: O # 47
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mass: 15.999400
- symbol: O # 48
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mass: 15.999400
- symbol: O # 49
coordinates: [ 0.6938791800000000, 0.5246799200000000, 0.7461589400000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.4753200800000000, 0.1691992600000000, 0.7461589400000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.8308007400000000, 0.3061208200000000, 0.7461589400000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.5246799200000000, 0.6938791800000000, 0.7538410600000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.3061208200000000, 0.8308007400000000, 0.7538410600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.1691992600000000, 0.4753200800000000, 0.7538410600000000 ]
mass: 15.999400
- symbol: O # 55
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- symbol: O # 56
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- symbol: O # 57
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- symbol: O # 58
coordinates: [ 0.8086534100000000, 0.9727874800000000, 0.9128256000000000 ]
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- symbol: O # 59
coordinates: [ 0.0272125200000000, 0.8358659300000000, 0.9128256000000000 ]
mass: 15.999400
- symbol: O # 60
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mass: 15.999400
- symbol: O # 61
coordinates: [ 0.9810645800000000, 0.1756264700000000, 0.8077871200000000 ]
mass: 15.999400
- symbol: O # 62
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- symbol: O # 63
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mass: 15.999400
- symbol: O # 64
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- symbol: O # 65
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mass: 15.999400
- symbol: O # 66
coordinates: [ 0.8054381000000000, 0.8243735300000000, 0.6922128800000000 ]
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- symbol: O # 67
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- symbol: O # 71
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- symbol: O # 72
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mass: 15.999400
- symbol: Na # 73
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mass: 22.989769
- symbol: Na # 74
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- symbol: Na # 75
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- symbol: Na # 76
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mass: 22.989769
- symbol: Na # 77
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mass: 22.989769
- symbol: Na # 78
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 22.989769
- symbol: P # 79
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- symbol: P # 96
coordinates: [ 0.7127994600000001, 0.7127994600000001, 0.7500000000000000 ]
mass: 30.973762
- symbol: Ti # 97
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3106139600000000 ]
mass: 47.867000
- symbol: Ti # 98
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1893860400000000 ]
mass: 47.867000
- symbol: Ti # 99
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1439473000000000 ]
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- symbol: Ti # 100
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0227193700000000 ]
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coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6439473000000000 ]
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- symbol: Ti # 102
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5227193700000000 ]
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- symbol: Ti # 103
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4772806300000000 ]
mass: 47.867000
- symbol: Ti # 104
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3560527000000000 ]
mass: 47.867000
- symbol: Ti # 105
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9772806300000000 ]
mass: 47.867000
- symbol: Ti # 106
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8560527000000000 ]
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- symbol: Ti # 107
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8106139600000000 ]
mass: 47.867000
- symbol: Ti # 108
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6893860400000000 ]
mass: 47.867000
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
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.