m (12)¶

Date page updated: 2018-4-17
Space group type: C2/m (12) / -C 2y
Number of formula units (Z): 4
Phonon raw data: mp-555424-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-555424/
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:
- [    13.4031568700000001,     0.0000000000000000,     0.0003425600000000 ] # a
- [     0.0000000000000000,    10.6998604999999998,     0.0000000000000000 ] # b
- [    -1.3345387000000000,     0.0000000000000000,    12.4255300200000001 ] # c
points:
- symbol: Ca # 1
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  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.2246326000000000,  0.0000000000000000,  0.1365954000000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.2753674000000000,  0.5000000000000000,  0.8634046000000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.7246326000000000,  0.5000000000000000,  0.1365954000000000 ]
  mass: 40.078000
- symbol: Nb # 5
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  mass: 92.906380
- symbol: Nb # 6
  coordinates: [  0.5000000000000000,  0.2550417000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 7
  coordinates: [  0.5000000000000000,  0.7449583000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 8
  coordinates: [  0.2863244100000000,  0.0000000000000000,  0.8224178200000000 ]
  mass: 92.906380
- symbol: Nb # 9
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  mass: 92.906380
- symbol: Nb # 10
  coordinates: [  0.0000000000000000,  0.7550417000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 11
  coordinates: [  0.0000000000000000,  0.2449583000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 12
  coordinates: [  0.7863244100000000,  0.5000000000000000,  0.8224178200000000 ]
  mass: 92.906380
- symbol: P  # 13
  coordinates: [  0.5597977800000000,  0.7618124700000000,  0.1029181700000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.8591755599999999,  0.0000000000000000,  0.5913170900000000 ]
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- symbol: P  # 15
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- symbol: P  # 16
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- symbol: P  # 17
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- symbol: P  # 18
  coordinates: [  0.6112929800000000,  0.7408334300000000,  0.7671285799999999 ]
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- symbol: P  # 19
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- symbol: P  # 20
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- symbol: P  # 22
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- symbol: P  # 23
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- symbol: P  # 24
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- symbol: P  # 25
  coordinates: [  0.0597977800000000,  0.2618124700000000,  0.1029181700000000 ]
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- symbol: P  # 26
  coordinates: [  0.3591755600000000,  0.5000000000000000,  0.5913170900000000 ]
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- symbol: P  # 27
  coordinates: [  0.1565314400000000,  0.5000000000000000,  0.4553525000000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.0597977800000000,  0.7381875300000000,  0.1029181700000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.8887070200000000,  0.7591665700000000,  0.2328714200000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.1112929800000000,  0.2408334300000000,  0.7671285799999999 ]
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- symbol: P  # 31
  coordinates: [  0.9402022200000000,  0.7381875300000000,  0.8970818300000000 ]
  mass: 30.973762
- symbol: P  # 32
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  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.1112929800000000,  0.7591665700000000,  0.7671285799999999 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.8887070200000000,  0.2408334300000000,  0.2328714200000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.6408244400000001,  0.5000000000000000,  0.4086829100000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.9402022200000000,  0.2618124700000000,  0.8970818300000000 ]
  mass: 30.973762
- symbol: O  # 37
  coordinates: [  0.4409452000000000,  0.2595957500000000,  0.3504003500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5590548000000000,  0.2595957500000000,  0.6495996500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4756501700000000,  0.6955301400000000,  0.1630513600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5243498300000000,  0.3044698600000000,  0.8369486400000000 ]
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- symbol: O  # 41
  coordinates: [  0.5980300200000001,  0.3840756800000000,  0.4630554000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2756624100000000,  0.0000000000000000,  0.9612272900000000 ]
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- symbol: O  # 43
  coordinates: [  0.6020395500000000,  0.1308768700000000,  0.1739859900000000 ]
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- symbol: O  # 44
  coordinates: [  0.3703797800000000,  0.3344006700000000,  0.9295319300000000 ]
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- symbol: O  # 45
  coordinates: [  0.4019699800000000,  0.6159243200000000,  0.5369446000000000 ]
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- symbol: O  # 46
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- symbol: O  # 47
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- symbol: O  # 48
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- symbol: O  # 49
  coordinates: [  0.4055587200000000,  0.1181859300000000,  0.5284904200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5590548000000000,  0.7404042500000000,  0.6495996500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4756501700000000,  0.3044698600000000,  0.1630513600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3703797800000000,  0.6655993300000000,  0.9295319300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3476181600000000,  0.8645378200000000,  0.1993079900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7014255600000000,  0.0000000000000000,  0.3517712300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3979604500000000,  0.8691231300000000,  0.8260140100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6523818400000000,  0.8645378200000000,  0.8006920100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8702101800000001,  0.0000000000000000,  0.7105551000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1848229000000000,  0.8682097400000000,  0.7780461400000001 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6296202200000000,  0.6655993300000000,  0.0704680700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3979604500000000,  0.1308768700000000,  0.8260140100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6523818400000000,  0.1354621800000000,  0.8006920100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.5944412800000000,  0.8818140700000000,  0.4715095800000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4055587200000000,  0.8818140700000000,  0.5284904200000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1848229000000000,  0.1317902600000000,  0.7780461400000001 ]
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- symbol: O  # 65
  coordinates: [  0.5980300200000001,  0.6159243200000000,  0.4630554000000000 ]
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- symbol: O  # 66
  coordinates: [  0.5000000000000000,  0.8282950700000000,  0.0000000000000000 ]
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- symbol: O  # 67
  coordinates: [  0.5243498300000000,  0.6955301400000000,  0.8369486400000000 ]
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  coordinates: [  0.7408073200000000,  0.0000000000000000,  0.5549237000000000 ]
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  coordinates: [  0.3476181600000000,  0.1354621800000000,  0.1993079900000000 ]
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- symbol: O  # 70
  coordinates: [  0.8151771000000000,  0.8682097400000000,  0.2219538600000000 ]
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- symbol: O  # 71
  coordinates: [  0.7243375900000000,  0.0000000000000000,  0.0387727100000000 ]
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- symbol: O  # 72
  coordinates: [  0.5944412800000000,  0.1181859300000000,  0.4715095800000000 ]
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- symbol: O  # 73
  coordinates: [  0.6296202200000000,  0.3344006700000000,  0.0704680700000000 ]
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- symbol: O  # 74
  coordinates: [  0.1297898200000000,  0.0000000000000000,  0.2894449000000000 ]
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- symbol: O  # 75
  coordinates: [  0.2591926800000000,  0.0000000000000000,  0.4450763000000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.2985744400000000,  0.0000000000000000,  0.6482287700000000 ]
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- symbol: O  # 77
  coordinates: [  0.8151771000000000,  0.1317902600000000,  0.2219538600000000 ]
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  coordinates: [  0.5000000000000000,  0.1717049300000000,  0.0000000000000000 ]
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- symbol: O  # 79
  coordinates: [  0.9409452000000000,  0.7595957500000000,  0.3504003500000000 ]
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- symbol: O  # 80
  coordinates: [  0.0590548000000000,  0.7595957500000000,  0.6495996500000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.9756501700000000,  0.1955301400000000,  0.1630513600000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.0243498300000000,  0.8044698600000000,  0.8369486400000000 ]
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- symbol: O  # 83
  coordinates: [  0.0980300200000000,  0.8840756800000000,  0.4630554000000000 ]
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  coordinates: [  0.7756624100000000,  0.5000000000000000,  0.9612272900000000 ]
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- symbol: O  # 85
  coordinates: [  0.1020395500000000,  0.6308768700000000,  0.1739859900000000 ]
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- symbol: O  # 86
  coordinates: [  0.8703797800000000,  0.8344006700000000,  0.9295319300000000 ]
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- symbol: O  # 87
  coordinates: [  0.9019699799999999,  0.1159243200000000,  0.5369446000000000 ]
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  coordinates: [  0.9019699799999999,  0.8840756800000000,  0.5369446000000000 ]
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  coordinates: [  0.9409452000000000,  0.2404042500000000,  0.3504003500000000 ]
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  coordinates: [  0.1020395500000000,  0.3691231300000000,  0.1739859900000000 ]
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- symbol: O  # 91
  coordinates: [  0.9055587200000000,  0.6181859300000000,  0.5284904200000000 ]
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- symbol: O  # 92
  coordinates: [  0.0590548000000000,  0.2404042500000000,  0.6495996500000000 ]
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- symbol: O  # 93
  coordinates: [  0.9756501700000000,  0.8044698600000000,  0.1630513600000000 ]
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  coordinates: [  0.8703797800000000,  0.1655993300000000,  0.9295319300000000 ]
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- symbol: O  # 95
  coordinates: [  0.8476181600000000,  0.3645378200000000,  0.1993079900000000 ]
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- symbol: O  # 96
  coordinates: [  0.2014255600000000,  0.5000000000000000,  0.3517712300000000 ]
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- symbol: O  # 97
  coordinates: [  0.8979604500000000,  0.3691231300000000,  0.8260140100000000 ]
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- symbol: O  # 98
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- symbol: O  # 101
  coordinates: [  0.1296202200000000,  0.1655993300000000,  0.0704680700000000 ]
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  coordinates: [  0.8979604500000000,  0.6308768700000000,  0.8260140100000000 ]
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- symbol: O  # 103
  coordinates: [  0.1523818400000000,  0.6354621800000000,  0.8006920100000000 ]
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  coordinates: [  0.0944412800000000,  0.3818140700000000,  0.4715095800000000 ]
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- symbol: O  # 105
  coordinates: [  0.9055587200000000,  0.3818140700000000,  0.5284904200000000 ]
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  coordinates: [  0.6848229000000000,  0.6317902600000000,  0.7780461400000001 ]
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  coordinates: [  0.0980300200000000,  0.1159243200000000,  0.4630554000000000 ]
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  coordinates: [  0.0243498300000000,  0.1955301400000000,  0.8369486400000000 ]
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  coordinates: [  0.2408073200000000,  0.5000000000000000,  0.5549237000000000 ]
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- symbol: O  # 111
  coordinates: [  0.8476181600000000,  0.6354621800000000,  0.1993079900000000 ]
  mass: 15.999400
- symbol: O  # 112
  coordinates: [  0.3151771000000000,  0.3682097400000000,  0.2219538600000000 ]
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- symbol: O  # 113
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  coordinates: [  0.0944412800000000,  0.6181859300000000,  0.4715095800000000 ]
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- symbol: O  # 115
  coordinates: [  0.1296202200000000,  0.8344006700000000,  0.0704680700000000 ]
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- symbol: O  # 116
  coordinates: [  0.6297898199999999,  0.5000000000000000,  0.2894449000000000 ]
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- symbol: O  # 117
  coordinates: [  0.7591926800000000,  0.5000000000000000,  0.4450763000000000 ]
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- symbol: O  # 118
  coordinates: [  0.7985744400000000,  0.5000000000000000,  0.6482287700000000 ]
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- symbol: O  # 119
  coordinates: [  0.3151771000000000,  0.6317902600000000,  0.2219538600000000 ]
  mass: 15.999400
- symbol: O  # 120
  coordinates: [  0.0000000000000000,  0.6717049300000000,  0.0000000000000000 ]
  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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
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.