Materials id 13810 / Na2TiZn2SiO7 / Pbca (61)

Phonon band structure

../../_images/mp-13810-band.png

Phonon DOS

../../_images/mp-13810-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13810-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     5.1866451900000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    20.0813285899999983,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.7128020100000008 ] # c
points:
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  mass: 15.999400
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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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- symbol: O  # 12
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- symbol: O  # 13
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- symbol: O  # 14
  coordinates: [  0.8484859900000000,  0.5981843100000001,  0.0597490500000000 ]
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- symbol: O  # 15
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- symbol: O  # 16
  coordinates: [  0.6515140100000000,  0.4018156900000000,  0.5597490500000000 ]
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- symbol: O  # 17
  coordinates: [  0.6640446900000000,  0.4790802800000000,  0.3684230200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1640446900000000,  0.0209197200000000,  0.6315769800000000 ]
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- symbol: O  # 19
  coordinates: [  0.8359553100000000,  0.5209197200000000,  0.8684230200000000 ]
  mass: 15.999400
- symbol: O  # 20
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- symbol: O  # 21
  coordinates: [  0.3359553100000000,  0.5209197200000000,  0.6315769800000000 ]
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- symbol: O  # 22
  coordinates: [  0.8359553100000000,  0.9790802800000000,  0.3684230200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1640446900000000,  0.4790802800000000,  0.1315769800000000 ]
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- symbol: O  # 24
  coordinates: [  0.6640446900000000,  0.0209197200000000,  0.8684230200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9517242200000000,  0.2136125900000000,  0.3050136500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5849608700000000,  0.1084132400000000,  0.2965558200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4517242200000000,  0.2863874100000000,  0.6949863500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0482757800000000,  0.7136125900000000,  0.1949863500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0482757800000000,  0.7863874100000000,  0.6949863500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5482757800000000,  0.7136125900000000,  0.3050136500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4517242200000000,  0.2136125900000000,  0.1949863500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9517242200000000,  0.2863874100000000,  0.8050136500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5918605300000001,  0.4167418100000000,  0.0608100300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0918605300000000,  0.0832581900000000,  0.9391899700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9081394699999999,  0.5832581900000000,  0.5608100300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4081394700000000,  0.9167418100000000,  0.4391899700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4081394700000000,  0.5832581900000000,  0.9391899700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9081394699999999,  0.9167418100000000,  0.0608100300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0918605300000000,  0.4167418100000000,  0.4391899700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5918605300000001,  0.0832581900000000,  0.5608100300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8972968900000000,  0.2242712000000000,  0.0685923000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3972968900000000,  0.2757288000000000,  0.9314076999999999 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6027031100000000,  0.7757288000000000,  0.5685923000000001 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1027031100000000,  0.7242712000000000,  0.4314077000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1027031100000000,  0.7757288000000000,  0.9314076999999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6027031100000000,  0.7242712000000000,  0.0685923000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3972968900000000,  0.2242712000000000,  0.4314077000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8972968900000000,  0.2757288000000000,  0.5685923000000001 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5849608700000000,  0.3915867600000000,  0.7965558200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0849608700000000,  0.1084132400000000,  0.2034441800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9150391300000000,  0.6084132400000000,  0.2965558200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4150391300000000,  0.8915867600000000,  0.7034441800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4150391300000000,  0.6084132400000000,  0.2034441800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9150391300000000,  0.8915867600000000,  0.7965558200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0849608700000000,  0.3915867600000000,  0.7034441800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5482757800000000,  0.7863874100000000,  0.8050136500000000 ]
  mass: 15.999400
- symbol: Na # 57
  coordinates: [  0.7512349100000000,  0.1726238100000000,  0.6632469600000001 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.7321596800000000,  0.5029353400000000,  0.1761544600000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.2321596800000000,  0.9970646600000000,  0.8238455400000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.7678403200000000,  0.4970646600000000,  0.6761544600000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.2678403200000000,  0.0029353400000000,  0.3238455400000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.2678403200000000,  0.4970646600000000,  0.8238455400000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.7678403200000000,  0.0029353400000000,  0.1761544600000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.2321596800000000,  0.5029353400000000,  0.3238455400000000 ]
  mass: 22.989769
- symbol: Na # 65
  coordinates: [  0.2512349100000000,  0.3273761900000000,  0.3367530400000000 ]
  mass: 22.989769
- symbol: Na # 66
  coordinates: [  0.7487650900000000,  0.8273761900000000,  0.1632469600000000 ]
  mass: 22.989769
- symbol: Na # 67
  coordinates: [  0.2487650900000000,  0.6726238100000000,  0.8367530399999999 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.7321596800000000,  0.9970646600000000,  0.6761544600000000 ]
  mass: 22.989769
- symbol: Na # 69
  coordinates: [  0.7487650900000000,  0.6726238100000000,  0.6632469600000001 ]
  mass: 22.989769
- symbol: Na # 70
  coordinates: [  0.2512349100000000,  0.1726238100000000,  0.8367530399999999 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.7512349100000000,  0.3273761900000000,  0.1632469600000000 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.2487650900000000,  0.8273761900000000,  0.3367530400000000 ]
  mass: 22.989769
- symbol: Si # 73
  coordinates: [  0.7769994400000000,  0.0883539800000000,  0.9287843900000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.2769994400000000,  0.4116460200000000,  0.0712156100000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.7230005600000000,  0.9116460199999999,  0.4287843900000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.2230005600000000,  0.5883539800000001,  0.5712156100000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.2230005600000000,  0.9116460199999999,  0.0712156100000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.7230005600000000,  0.5883539800000001,  0.9287843900000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.2769994400000000,  0.0883539800000000,  0.5712156100000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.7769994400000000,  0.4116460200000000,  0.4287843900000000 ]
  mass: 28.085500
- symbol: Ti # 81
  coordinates: [  0.7864570600000000,  0.1644772100000000,  0.1843378200000000 ]
  mass: 47.867000
- symbol: Ti # 82
  coordinates: [  0.2864570600000000,  0.3355227900000000,  0.8156621800000000 ]
  mass: 47.867000
- symbol: Ti # 83
  coordinates: [  0.7135429400000000,  0.8355227900000000,  0.6843378200000000 ]
  mass: 47.867000
- symbol: Ti # 84
  coordinates: [  0.2135429400000000,  0.6644772100000000,  0.3156621800000000 ]
  mass: 47.867000
- symbol: Ti # 85
  coordinates: [  0.2135429400000000,  0.8355227900000000,  0.8156621800000000 ]
  mass: 47.867000
- symbol: Ti # 86
  coordinates: [  0.7135429400000000,  0.6644772100000000,  0.1843378200000000 ]
  mass: 47.867000
- symbol: Ti # 87
  coordinates: [  0.2864570600000000,  0.1644772100000000,  0.3156621800000000 ]
  mass: 47.867000
- symbol: Ti # 88
  coordinates: [  0.7864570600000000,  0.3355227900000000,  0.6843378200000000 ]
  mass: 47.867000
- symbol: Zn # 89
  coordinates: [  0.7541619899999999,  0.7398735900000000,  0.9193941900000000 ]
  mass: 65.409000
- symbol: Zn # 90
  coordinates: [  0.7541619899999999,  0.7601264100000000,  0.4193941900000000 ]
  mass: 65.409000
- symbol: Zn # 91
  coordinates: [  0.2541619900000000,  0.7398735900000000,  0.5806058100000000 ]
  mass: 65.409000
- symbol: Zn # 92
  coordinates: [  0.2541619900000000,  0.7601264100000000,  0.0806058100000000 ]
  mass: 65.409000
- symbol: Zn # 93
  coordinates: [  0.2458380100000000,  0.2601264100000000,  0.0806058100000000 ]
  mass: 65.409000
- symbol: Zn # 94
  coordinates: [  0.2458380100000000,  0.2398735900000000,  0.5806058100000000 ]
  mass: 65.409000
- symbol: Zn # 95
  coordinates: [  0.7458380100000001,  0.2601264100000000,  0.4193941900000000 ]
  mass: 65.409000
- symbol: Zn # 96
  coordinates: [  0.7851800200000000,  0.4298438700000000,  0.9232800500000000 ]
  mass: 65.409000
- symbol: Zn # 97
  coordinates: [  0.2851800200000000,  0.0701561300000000,  0.0767199500000000 ]
  mass: 65.409000
- symbol: Zn # 98
  coordinates: [  0.7148199800000000,  0.5701561300000000,  0.4232800500000000 ]
  mass: 65.409000
- symbol: Zn # 99
  coordinates: [  0.2148199800000000,  0.9298438700000000,  0.5767199500000000 ]
  mass: 65.409000
- symbol: Zn # 100
  coordinates: [  0.2148199800000000,  0.5701561300000000,  0.0767199500000000 ]
  mass: 65.409000
- symbol: Zn # 101
  coordinates: [  0.7148199800000000,  0.9298438700000000,  0.9232800500000000 ]
  mass: 65.409000
- symbol: Zn # 102
  coordinates: [  0.2851800200000000,  0.4298438700000000,  0.5767199500000000 ]
  mass: 65.409000
- symbol: Zn # 103
  coordinates: [  0.7851800200000000,  0.0701561300000000,  0.4232800500000000 ]
  mass: 65.409000
- symbol: Zn # 104
  coordinates: [  0.7458380100000001,  0.2398735900000000,  0.9193941900000000 ]
  mass: 65.409000
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

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.

license