mp-14444-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.8484634199999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.4475432900000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 21.5370125899999998 ] # c
points:
- symbol: P # 1
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mass: 30.973762
- symbol: P # 2
coordinates: [ 0.3903537000000000, 0.5623566300000000, 0.9376610000000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.6096463000000000, 0.4376433700000000, 0.9376610000000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.3596463000000000, 0.8123566300000000, 0.6876610000000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.1403537000000000, 0.1876433700000000, 0.1876610000000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.3903537000000000, 0.0623566300000000, 0.4376610000000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.6096463000000000, 0.9376433700000000, 0.4376610000000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.3596463000000000, 0.3123566300000000, 0.1876610000000000 ]
mass: 30.973762
- symbol: P # 9
coordinates: [ 0.6403537000000000, 0.6876433700000000, 0.1876610000000000 ]
mass: 30.973762
- symbol: P # 10
coordinates: [ 0.8903537000000000, 0.5623566300000000, 0.4376610000000000 ]
mass: 30.973762
- symbol: P # 11
coordinates: [ 0.1096463000000000, 0.4376433700000000, 0.4376610000000000 ]
mass: 30.973762
- symbol: P # 12
coordinates: [ 0.8596463000000000, 0.8123566300000000, 0.1876610000000000 ]
mass: 30.973762
- symbol: P # 13
coordinates: [ 0.6403537000000000, 0.1876433700000000, 0.6876610000000000 ]
mass: 30.973762
- symbol: P # 14
coordinates: [ 0.8903537000000000, 0.0623566300000000, 0.9376610000000000 ]
mass: 30.973762
- symbol: P # 15
coordinates: [ 0.1096463000000000, 0.9376433700000000, 0.9376610000000000 ]
mass: 30.973762
- symbol: P # 16
coordinates: [ 0.8596463000000000, 0.3123566300000000, 0.6876610000000000 ]
mass: 30.973762
- symbol: S # 17
coordinates: [ 0.4897209600000000, 0.7251348000000000, 0.9284592600000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.0102790400000000, 0.7748652000000000, 0.9284592600000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.5214692300000000, 0.2244581400000000, 0.7694316700000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.4785307700000000, 0.7755418600000000, 0.7694316700000000 ]
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- symbol: S # 21
coordinates: [ 0.2285307700000000, 0.4744581400000000, 0.5194316700000000 ]
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- symbol: S # 22
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mass: 32.065000
- symbol: S # 23
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- symbol: S # 24
coordinates: [ 0.9841067600000000, 0.7196000800000000, 0.6151045100000000 ]
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- symbol: S # 25
coordinates: [ 0.7341067600000000, 0.0303999200000000, 0.8651045100000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.7658932400000000, 0.4696000800000000, 0.8651045100000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.2397209600000000, 0.5248652000000000, 0.6784592600000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.2602790400000000, 0.9751348000000000, 0.6784592600000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.4897209600000000, 0.2251348000000000, 0.4284592600000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.0102790400000000, 0.2748652000000000, 0.4284592600000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.5214692300000000, 0.7244581400000000, 0.2694316700000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.4785307700000000, 0.2755418600000000, 0.2694316700000000 ]
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- symbol: S # 33
coordinates: [ 0.2285307700000000, 0.9744581400000000, 0.0194316700000000 ]
mass: 32.065000
- symbol: S # 34
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- symbol: S # 35
coordinates: [ 0.5158932400000000, 0.2803999200000000, 0.1151045100000000 ]
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- symbol: S # 36
coordinates: [ 0.9841067600000000, 0.2196000800000000, 0.1151045100000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.7341067600000000, 0.5303999200000000, 0.3651045100000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.7658932400000000, 0.9696000800000000, 0.3651045100000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.2397209600000000, 0.0248652000000000, 0.1784592600000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.2602790400000000, 0.4751348000000000, 0.1784592600000000 ]
mass: 32.065000
- symbol: S # 41
coordinates: [ 0.9897209600000000, 0.7251348000000000, 0.4284592600000000 ]
mass: 32.065000
- symbol: S # 42
coordinates: [ 0.5102790400000000, 0.7748652000000000, 0.4284592600000000 ]
mass: 32.065000
- symbol: S # 43
coordinates: [ 0.0214692300000000, 0.2244581400000000, 0.2694316700000000 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.9785307700000000, 0.7755418600000000, 0.2694316700000000 ]
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- symbol: S # 45
coordinates: [ 0.7285307700000000, 0.4744581400000000, 0.0194316700000000 ]
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- symbol: S # 46
coordinates: [ 0.7714692300000000, 0.0255418600000000, 0.0194316700000000 ]
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- symbol: S # 47
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- symbol: S # 48
coordinates: [ 0.4841067600000000, 0.7196000800000000, 0.1151045100000000 ]
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- symbol: S # 49
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- symbol: S # 50
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- symbol: S # 51
coordinates: [ 0.7397209600000000, 0.5248652000000000, 0.1784592600000000 ]
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- symbol: S # 52
coordinates: [ 0.7602790400000000, 0.9751348000000000, 0.1784592600000000 ]
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- symbol: S # 53
coordinates: [ 0.9897209600000000, 0.2251348000000000, 0.9284592600000000 ]
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- symbol: S # 54
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- symbol: S # 55
coordinates: [ 0.0214692300000000, 0.7244581400000000, 0.7694316700000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.9785307700000000, 0.2755418600000000, 0.7694316700000000 ]
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- symbol: S # 57
coordinates: [ 0.7285307700000000, 0.9744581400000000, 0.5194316700000000 ]
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- symbol: S # 58
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- symbol: S # 59
coordinates: [ 0.0158932400000000, 0.2803999200000000, 0.6151045100000000 ]
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- symbol: S # 60
coordinates: [ 0.4841067600000000, 0.2196000800000000, 0.6151045100000000 ]
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- symbol: S # 61
coordinates: [ 0.2341067600000000, 0.5303999200000000, 0.8651045100000000 ]
mass: 32.065000
- symbol: S # 62
coordinates: [ 0.2658932400000000, 0.9696000800000000, 0.8651045100000000 ]
mass: 32.065000
- symbol: S # 63
coordinates: [ 0.7397209600000000, 0.0248652000000000, 0.6784592600000000 ]
mass: 32.065000
- symbol: S # 64
coordinates: [ 0.7602790400000000, 0.4751348000000000, 0.6784592600000000 ]
mass: 32.065000
- symbol: Hf # 65
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.8505870900000000 ]
mass: 178.490000
- symbol: Hf # 66
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6005870900000000 ]
mass: 178.490000
- symbol: Hf # 67
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.3505870900000000 ]
mass: 178.490000
- symbol: Hf # 68
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1005870900000000 ]
mass: 178.490000
- symbol: Hf # 69
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.3505870900000000 ]
mass: 178.490000
- symbol: Hf # 70
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1005870900000000 ]
mass: 178.490000
- symbol: Hf # 71
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.8505870900000000 ]
mass: 178.490000
- symbol: Hf # 72
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6005870900000000 ]
mass: 178.490000
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
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.