R-3 (148)¶

Date page updated: 2018-4-17
Space group type: R-3 (148) / -R 3
Number of formula units (Z): 3
Phonon raw data: mp-17298-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-17298/
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:
- [     8.3762976099999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.1881488200000003,     7.2540865200000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    22.6113048600000006 ] # c
points:
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  mass: 15.999400
- 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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  mass: 15.999400
- 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
  coordinates: [  0.8057619400000000,  0.9863143599999999,  0.1939939400000000 ]
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- symbol: O  # 18
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- symbol: O  # 19
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- symbol: O  # 24
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- symbol: O  # 25
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- symbol: O  # 27
  coordinates: [  0.2156788100000000,  0.1485212200000000,  0.5987871400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1485212200000000,  0.9328424100000000,  0.4012128600000000 ]
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- symbol: O  # 29
  coordinates: [  0.0671575900000000,  0.2156788100000000,  0.4012128600000000 ]
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- symbol: O  # 30
  coordinates: [  0.7843211900000000,  0.8514787800000000,  0.4012128600000000 ]
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- symbol: O  # 31
  coordinates: [  0.6756907300000000,  0.5183244100000000,  0.4237202200000000 ]
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- symbol: O  # 32
  coordinates: [  0.4816755900000000,  0.1573663000000000,  0.4237202200000000 ]
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- symbol: O  # 33
  coordinates: [  0.8426337000000000,  0.3243092700000000,  0.4237202200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3243092700000000,  0.4816755900000000,  0.5762797800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5183244100000000,  0.8426337000000000,  0.5762797800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1527809100000000,  0.4724286100000000,  0.4726727200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3196476900000000,  0.8472190900000000,  0.4726727200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5275713900000000,  0.6803523100000000,  0.4726727200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8472190900000000,  0.5275713900000000,  0.5273272800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6803523100000000,  0.1527809100000000,  0.5273272800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4724286100000000,  0.3196476900000000,  0.5273272800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5938453700000000,  0.1170505200000000,  0.6366252999999999 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5232051599999999,  0.4061546300000000,  0.6366252999999999 ]
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- symbol: O  # 44
  coordinates: [  0.8829494800000000,  0.4767948400000000,  0.6366252999999999 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4061546300000000,  0.8829494800000000,  0.3633747000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4767948400000000,  0.5938453700000000,  0.3633747000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1170505200000000,  0.5232051599999999,  0.3633747000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1573663000000000,  0.6756907300000000,  0.5762797800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5181454500000000,  0.4004909200000000,  0.9321204700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5995090800000000,  0.1176545200000000,  0.9321204700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8823454800000000,  0.4818545500000000,  0.9321204700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8151878900000000,  0.2661757400000000,  0.7345461900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7338242600000000,  0.5490121400000000,  0.7345461900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4509878600000000,  0.1848121100000000,  0.7345461900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3423573900000000,  0.8516577400000001,  0.7570535600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1483422600000000,  0.4906996400000000,  0.7570535600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5093003600000000,  0.6576426100000000,  0.7570535600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.9909759400000000,  0.8150089300000000,  0.9096131100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1849910700000000,  0.1759670300000000,  0.9096131100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8194475800000000,  0.8057619400000000,  0.8060060600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9863143599999999,  0.1805524200000000,  0.8060060600000000 ]
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- symbol: O  # 62
  coordinates: [  0.1942380600000000,  0.0136856400000000,  0.8060060600000000 ]
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- symbol: O  # 63
  coordinates: [  0.5138857500000000,  0.8609047300000000,  0.8606606100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3470189700000000,  0.4861142500000000,  0.8606606100000000 ]
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- symbol: O  # 65
  coordinates: [  0.1390952700000000,  0.6529810300000000,  0.8606606100000000 ]
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- symbol: O  # 66
  coordinates: [  0.2605120400000000,  0.4503838600000000,  0.9699586300000000 ]
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- symbol: O  # 67
  coordinates: [  0.1898718300000000,  0.7394879600000001,  0.9699586300000000 ]
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- symbol: O  # 68
  coordinates: [  0.5496161400000000,  0.8101281700000000,  0.9699586300000000 ]
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- symbol: O  # 69
  coordinates: [  0.0728212900000000,  0.2162828100000000,  0.6967080400000000 ]
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- symbol: O  # 70
  coordinates: [  0.1434615100000000,  0.9271787100000000,  0.6967080400000000 ]
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- symbol: O  # 71
  coordinates: [  0.7837171900000000,  0.8565384900000000,  0.6967080400000000 ]
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- symbol: O  # 72
  coordinates: [  0.8240329700000000,  0.0090240600000000,  0.9096131100000000 ]
  mass: 15.999400
- symbol: P  # 73
  coordinates: [  0.7182621000000000,  0.0035722400000000,  0.2518305000000000 ]
  mass: 30.973762
- symbol: P  # 74
  coordinates: [  0.9964277600000000,  0.7146898500000000,  0.2518305000000000 ]
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- symbol: P  # 75
  coordinates: [  0.2853101500000000,  0.2817379000000000,  0.2518305000000000 ]
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- symbol: P  # 76
  coordinates: [  0.9484045700000000,  0.3297610900000000,  0.0815028300000000 ]
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- symbol: P  # 77
  coordinates: [  0.6702389100000000,  0.6186434800000000,  0.0815028300000000 ]
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- symbol: P  # 78
  coordinates: [  0.3813565200000000,  0.0515954300000000,  0.0815028300000000 ]
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- symbol: P  # 79
  coordinates: [  0.3849287600000000,  0.3369055800000000,  0.5851638300000001 ]
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- symbol: P  # 80
  coordinates: [  0.6630944200000000,  0.0480231900000000,  0.5851638300000001 ]
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- symbol: P  # 81
  coordinates: [  0.9519768100000000,  0.6150712400000000,  0.5851638300000001 ]
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  coordinates: [  0.6150712400000000,  0.6630944200000000,  0.4148361700000000 ]
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  coordinates: [  0.0515954300000000,  0.6702389100000000,  0.9184971700000000 ]
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  coordinates: [  0.3297610900000000,  0.3813565200000000,  0.9184971700000000 ]
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- symbol: P  # 87
  coordinates: [  0.6186434800000000,  0.9484045700000000,  0.9184971700000000 ]
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  coordinates: [  0.0035722400000000,  0.2853101500000000,  0.7481695000000000 ]
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- symbol: P  # 90
  coordinates: [  0.7146898500000000,  0.7182621000000000,  0.7481695000000000 ]
  mass: 30.973762
- symbol: Ti # 91
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3110375900000000 ]
  mass: 47.867000
- symbol: Ti # 92
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0222957400000000 ]
  mass: 47.867000
- symbol: Ti # 93
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1488676400000000 ]
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- symbol: Ti # 94
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1844656900000000 ]
  mass: 47.867000
- symbol: Ti # 95
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6443709200000000 ]
  mass: 47.867000
- symbol: Ti # 96
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3556290800000000 ]
  mass: 47.867000
- symbol: Ti # 97
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4822009700000000 ]
  mass: 47.867000
- symbol: Ti # 98
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5177990300000000 ]
  mass: 47.867000
- symbol: Ti # 99
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9777042600000000 ]
  mass: 47.867000
- symbol: Ti # 100
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6889624100000000 ]
  mass: 47.867000
- symbol: Ti # 101
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8155343100000000 ]
  mass: 47.867000
- symbol: Ti # 102
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8511323600000000 ]
  mass: 47.867000
- symbol: Sr # 103
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 104
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 87.620000
- symbol: Sr # 105
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 87.620000
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
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.