Pna2_1 (33)¶

Date page updated: 2018-4-17
Space group type: Pna2_1 (33) / P 2c -2n
Number of formula units (Z): 8
Phonon raw data: mp-12192-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-12192/
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:
- [    25.7577995199999989,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.7457787400000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.5145154099999996 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 6
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- symbol: O  # 7
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- symbol: O  # 11
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- symbol: O  # 12
  coordinates: [  0.4018633100000000,  0.1249393500000000,  0.7989635800000000 ]
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- symbol: O  # 13
  coordinates: [  0.1351655600000000,  0.9266648700000000,  0.5477422800000000 ]
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- symbol: O  # 14
  coordinates: [  0.8648344400000000,  0.0733351300000000,  0.0477422800000000 ]
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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  # 20
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- symbol: O  # 21
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- symbol: O  # 22
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- symbol: O  # 23
  coordinates: [  0.8037858700000000,  0.3752166500000000,  0.2036215700000000 ]
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- symbol: O  # 24
  coordinates: [  0.3037858700000000,  0.1247833500000000,  0.2036215700000000 ]
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- symbol: O  # 25
  coordinates: [  0.2405949800000000,  0.9049565300000000,  0.4831648900000000 ]
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- symbol: O  # 26
  coordinates: [  0.7594050200000000,  0.0950434700000000,  0.9831648900000000 ]
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- symbol: O  # 27
  coordinates: [  0.7405949800000000,  0.5950434700000000,  0.4831648900000000 ]
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- symbol: O  # 28
  coordinates: [  0.2594050200000000,  0.4049565300000000,  0.9831648900000000 ]
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- symbol: O  # 29
  coordinates: [  0.2588492400000000,  0.8441334600000000,  0.9835933600000000 ]
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- symbol: O  # 30
  coordinates: [  0.7411507600000000,  0.1558665400000000,  0.4835933600000000 ]
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- symbol: O  # 31
  coordinates: [  0.7588492400000000,  0.6558665400000000,  0.9835933600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2411507600000000,  0.3441334600000000,  0.4835933600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0348930800000000,  0.3587076300000000,  0.4382688400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9651069200000000,  0.6412923699999999,  0.9382688400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5348930800000000,  0.1412923700000000,  0.4382688400000000 ]
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- symbol: O  # 36
  coordinates: [  0.4651069200000000,  0.8587076300000001,  0.9382688400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0458062400000000,  0.3921474100000000,  0.9544247000000000 ]
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- symbol: O  # 38
  coordinates: [  0.9541937600000000,  0.6078525900000000,  0.4544247000000000 ]
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- symbol: O  # 39
  coordinates: [  0.5458062400000000,  0.1078525900000000,  0.9544247000000000 ]
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- symbol: O  # 40
  coordinates: [  0.4541937600000000,  0.8921474100000000,  0.4544247000000000 ]
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- symbol: O  # 41
  coordinates: [  0.0959832000000000,  0.1244391300000000,  0.1705367800000000 ]
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- symbol: O  # 42
  coordinates: [  0.9040168000000000,  0.8755608700000000,  0.6705367800000001 ]
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- symbol: O  # 43
  coordinates: [  0.5959832000000000,  0.3755608700000000,  0.1705367800000000 ]
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- symbol: O  # 44
  coordinates: [  0.4040168000000000,  0.6244391300000000,  0.6705367800000001 ]
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- symbol: O  # 45
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- symbol: O  # 48
  coordinates: [  0.3633737800000000,  0.8231968900000000,  0.0422044700000000 ]
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- symbol: O  # 49
  coordinates: [  0.1575933900000000,  0.3925186200000000,  0.0551715400000000 ]
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- symbol: O  # 50
  coordinates: [  0.8424066099999999,  0.6074813800000000,  0.5551715400000000 ]
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- symbol: O  # 51
  coordinates: [  0.6575933900000001,  0.1074813800000000,  0.0551715400000000 ]
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- symbol: O  # 52
  coordinates: [  0.3424066100000000,  0.8925186200000000,  0.5551715400000000 ]
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- symbol: O  # 53
  coordinates: [  0.2039763700000000,  0.1247475100000000,  0.8200762300000000 ]
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- symbol: O  # 54
  coordinates: [  0.7960236300000000,  0.8752524900000000,  0.3200762300000000 ]
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- symbol: O  # 55
  coordinates: [  0.7039763700000000,  0.3752524900000000,  0.8200762300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6962141300000000,  0.8752166500000000,  0.7036215700000000 ]
  mass: 15.999400
- symbol: Ti # 57
  coordinates: [  0.0892621900000000,  0.3791737800000000,  0.2183248100000000 ]
  mass: 47.867000
- symbol: Ti # 58
  coordinates: [  0.9107378100000000,  0.6208262200000000,  0.7183248100000000 ]
  mass: 47.867000
- symbol: Ti # 59
  coordinates: [  0.5892621900000000,  0.1208262200000000,  0.2183248100000000 ]
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- symbol: Ti # 60
  coordinates: [  0.4107378100000000,  0.8791737800000000,  0.7183248100000000 ]
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- symbol: Ti # 61
  coordinates: [  0.1908797300000000,  0.3727818700000000,  0.7420595800000001 ]
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- symbol: Ti # 62
  coordinates: [  0.8091202700000000,  0.6272181300000000,  0.2420595800000000 ]
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- symbol: Ti # 63
  coordinates: [  0.6908797300000000,  0.1272181300000000,  0.7420595800000001 ]
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- symbol: Ti # 64
  coordinates: [  0.3091202700000000,  0.8727818700000000,  0.2420595800000000 ]
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- symbol: Ti # 65
  coordinates: [  0.3100720700000000,  0.3772773900000000,  0.2442465500000000 ]
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- symbol: Ti # 66
  coordinates: [  0.6899279300000000,  0.6227226100000000,  0.7442465500000000 ]
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- symbol: Ti # 67
  coordinates: [  0.8100720700000000,  0.1227226100000000,  0.2442465500000000 ]
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- symbol: Ti # 68
  coordinates: [  0.1899279300000000,  0.8772773900000000,  0.7442465500000000 ]
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- symbol: Ti # 69
  coordinates: [  0.4128301900000000,  0.3739404700000000,  0.7131803100000000 ]
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- symbol: Ti # 70
  coordinates: [  0.5871698100000000,  0.6260595300000000,  0.2131803100000000 ]
  mass: 47.867000
- symbol: Ti # 71
  coordinates: [  0.9128301900000000,  0.1260595300000000,  0.7131803100000000 ]
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- symbol: Ti # 72
  coordinates: [  0.0871698100000000,  0.8739404700000000,  0.2131803100000000 ]
  mass: 47.867000
- symbol: La # 73
  coordinates: [  0.0561398600000000,  0.1214567800000000,  0.7131265400000000 ]
  mass: 138.905470
- symbol: La # 74
  coordinates: [  0.9438601400000000,  0.8785432200000000,  0.2131265400000000 ]
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- symbol: La # 75
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- symbol: La # 76
  coordinates: [  0.4438601400000000,  0.6214567800000000,  0.2131265400000000 ]
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- symbol: La # 77
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- symbol: La # 78
  coordinates: [  0.8080114700000000,  0.8758759500000000,  0.7547582100000000 ]
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- symbol: La # 79
  coordinates: [  0.6919885300000000,  0.3758759500000000,  0.2547582100000000 ]
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- symbol: La # 80
  coordinates: [  0.3080114700000000,  0.6241240500000000,  0.7547582100000000 ]
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- symbol: La # 81
  coordinates: [  0.2983003900000000,  0.1253878100000000,  0.7476794200000000 ]
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- symbol: La # 82
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- symbol: La # 83
  coordinates: [  0.7983003900000000,  0.3746121900000000,  0.7476794200000000 ]
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- symbol: La # 84
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- symbol: La # 85
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- symbol: La # 86
  coordinates: [  0.5395638300000000,  0.8728619700000000,  0.6610287000000000 ]
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- symbol: La # 87
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- symbol: La # 88
  coordinates: [  0.0395638300000000,  0.6271380300000000,  0.6610287000000000 ]
  mass: 138.905470
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
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.