P2_12_12_1 (19)¶

Date page updated: 2018-4-17
Space group type: P2_12_12_1 (19) / P 2ac 2ab
Number of formula units (Z): 16
Phonon raw data: mp-572510-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-572510/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    12.3326646699999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.3781939199999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.6509299700000000 ] # c
points:
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  mass: 39.098300
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- symbol: K  # 4
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- symbol: K  # 5
  coordinates: [  0.9966708200000000,  0.2072949500000000,  0.2211467900000000 ]
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- symbol: K  # 6
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- symbol: K  # 7
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- symbol: K  # 8
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- symbol: K  # 10
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- symbol: K  # 11
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  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.7643527900000000,  0.9578950899999999,  0.2437402400000000 ]
  mass: 39.098300
- symbol: K  # 13
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- symbol: K  # 14
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  mass: 39.098300
- symbol: K  # 24
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  mass: 39.098300
- symbol: K  # 25
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  mass: 39.098300
- symbol: K  # 26
  coordinates: [  0.9868179900000000,  0.2026200100000000,  0.5061649000000000 ]
  mass: 39.098300
- symbol: K  # 27
  coordinates: [  0.4317153200000000,  0.0842046500000000,  0.6311642600000000 ]
  mass: 39.098300
- symbol: K  # 28
  coordinates: [  0.2913185900000000,  0.9888260200000000,  0.0093083700000000 ]
  mass: 39.098300
- symbol: K  # 29
  coordinates: [  0.2086814100000000,  0.0111739800000000,  0.5093083700000000 ]
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- symbol: K  # 30
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  mass: 39.098300
- symbol: K  # 31
  coordinates: [  0.5033291800000000,  0.7927050500000000,  0.7211467900000000 ]
  mass: 39.098300
- symbol: K  # 32
  coordinates: [  0.9779263300000000,  0.2833868800000000,  0.9931620100000000 ]
  mass: 39.098300
- symbol: K  # 33
  coordinates: [  0.5517519000000000,  0.7494962100000000,  0.2434484800000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.9482481000000000,  0.2505037900000000,  0.7434484800000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.3025769200000000,  0.6926614600000000,  0.1452371600000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.7464069600000000,  0.5418736500000000,  0.2379065400000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.0131820100000000,  0.7026200100000000,  0.9938351000000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.7913185900000000,  0.5111739800000000,  0.9906916300000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.2184244500000000,  0.4782642700000000,  0.9916383900000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.7356472100000000,  0.0421049100000000,  0.7437402400000001 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.3069511600000000,  0.8046958400000001,  0.3593663900000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.2464069600000000,  0.9581263500000000,  0.7620934600000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.5131820100000000,  0.7973799900000000,  0.0061649000000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.9317153200000000,  0.4157953500000000,  0.3688357400000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.7086814100000000,  0.4888260200000000,  0.4906916300000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.1974230800000000,  0.3073385400000000,  0.6452371600000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.4966708200000000,  0.2927050500000000,  0.7788532100000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.0682846800000000,  0.9157953500000000,  0.1311642600000000 ]
  mass: 39.098300
- symbol: Ag # 49
  coordinates: [  0.4987143700000000,  0.5098528500000000,  0.6473473000000000 ]
  mass: 107.868200
- symbol: Ag # 50
  coordinates: [  0.5002806100000000,  0.5017516000000000,  0.3267972700000000 ]
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- symbol: Ag # 51
  coordinates: [  0.0012856300000000,  0.4901471500000000,  0.1473473000000000 ]
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- symbol: Ag # 52
  coordinates: [  0.7727744100000000,  0.7339914600000000,  0.4052035300000000 ]
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- symbol: Ag # 53
  coordinates: [  0.7272255900000000,  0.2660085400000000,  0.9052035300000000 ]
  mass: 107.868200
- symbol: Ag # 54
  coordinates: [  0.0002806100000000,  0.9982484000000000,  0.6732027300000000 ]
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- symbol: Ag # 55
  coordinates: [  0.2727744100000000,  0.7660085400000000,  0.5947964700000000 ]
  mass: 107.868200
- symbol: Ag # 56
  coordinates: [  0.2656366400000000,  0.7436706400000000,  0.9187600299999999 ]
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- symbol: Ag # 57
  coordinates: [  0.4997193900000000,  0.0017516000000000,  0.1732027300000000 ]
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- symbol: Ag # 58
  coordinates: [  0.5012856300000000,  0.0098528500000000,  0.8526527000000000 ]
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- symbol: Ag # 59
  coordinates: [  0.9997193900000000,  0.4982484000000000,  0.8267972700000000 ]
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- symbol: Ag # 60
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- symbol: Ag # 61
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- symbol: Ag # 64
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  coordinates: [  0.6584237100000000,  0.8469816000000000,  0.3899543900000000 ]
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  coordinates: [  0.3848946000000000,  0.8863143900000000,  0.1750228300000000 ]
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  coordinates: [  0.1161650200000000,  0.1172898000000000,  0.0687243100000000 ]
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  coordinates: [  0.1124550100000000,  0.3822736600000000,  0.8264924000000000 ]
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- symbol: O  # 94
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- symbol: O  # 95
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- symbol: O  # 96
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  mass: 15.999400
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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.