Materials id 16107 / Rb3P6N11 / P4_132 (213)

Phonon band structure

../../_images/mp-16107-band.png

Phonon DOS

../../_images/mp-16107-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16107-tprops.png

POSCAR.yaml

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

lattice:
- [    10.5383302200000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.5383302200000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.5383302200000006 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.0501597100000000,  0.0501597100000000,  0.0501597100000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.3001597100000000,  0.1998402900000000,  0.8001597100000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.1998402900000000,  0.8001597100000000,  0.3001597100000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.8001597100000000,  0.3001597100000000,  0.1998402900000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.5501597100000000,  0.4498402900000000,  0.9498402900000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.4498402900000000,  0.9498402900000000,  0.5501597100000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.9498402900000000,  0.5501597100000000,  0.4498402900000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.6998402900000000,  0.6998402900000000,  0.6998402900000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.1250000000000000,  0.8076906000000000,  0.0576906000000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.1923094000000000,  0.5576906000000000,  0.3750000000000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.0576906000000000,  0.1250000000000000,  0.8076906000000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.4423094000000000,  0.8750000000000000,  0.3076906000000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.8076906000000000,  0.0576906000000000,  0.1250000000000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.9423094000000000,  0.6250000000000000,  0.6923094000000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.5576906000000000,  0.3750000000000000,  0.1923094000000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.3076906000000000,  0.4423094000000000,  0.8750000000000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.6923094000000000,  0.9423094000000000,  0.6250000000000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.3750000000000000,  0.1923094000000000,  0.5576906000000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.8750000000000000,  0.3076906000000000,  0.4423094000000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.7766888700000000,  0.5109795100000000,  0.8469714000000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.6250000000000000,  0.6923094000000000,  0.9423094000000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.7390204900000000,  0.5266888700000000,  0.0969714000000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.9733111300000000,  0.9030286000000000,  0.2390204900000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.0266888700000000,  0.4030286000000000,  0.2609795100000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.9030286000000000,  0.2390204900000000,  0.9733111300000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.5969714000000000,  0.7609795100000000,  0.4733111300000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.9890204900000000,  0.1530286000000000,  0.2766888700000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.4890204900000000,  0.3469714000000000,  0.7233111300000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.0109795100000000,  0.6530286000000000,  0.2233111300000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.3469714000000000,  0.7233111300000000,  0.4890204900000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.2233111300000000,  0.0109795100000000,  0.6530286000000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.7233111300000000,  0.4890204900000000,  0.3469714000000000 ]
  mass: 14.006700
- symbol: N  # 33
  coordinates: [  0.1530286000000000,  0.2766888700000000,  0.9890204900000000 ]
  mass: 14.006700
- symbol: N  # 34
  coordinates: [  0.2766888700000000,  0.9890204900000000,  0.1530286000000000 ]
  mass: 14.006700
- symbol: N  # 35
  coordinates: [  0.6530286000000000,  0.2233111300000000,  0.0109795100000000 ]
  mass: 14.006700
- symbol: N  # 36
  coordinates: [  0.8469714000000000,  0.7766888700000000,  0.5109795100000000 ]
  mass: 14.006700
- symbol: N  # 37
  coordinates: [  0.5109795100000000,  0.8469714000000000,  0.7766888700000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.7609795100000000,  0.4733111300000000,  0.5969714000000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.2609795100000000,  0.0266888700000000,  0.4030286000000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.5266888700000000,  0.0969714000000000,  0.7390204900000000 ]
  mass: 14.006700
- symbol: N  # 41
  coordinates: [  0.4733111300000000,  0.5969714000000000,  0.7609795100000000 ]
  mass: 14.006700
- symbol: N  # 42
  coordinates: [  0.4030286000000000,  0.2609795100000000,  0.0266888700000000 ]
  mass: 14.006700
- symbol: N  # 43
  coordinates: [  0.0969714000000000,  0.7390204900000000,  0.5266888700000000 ]
  mass: 14.006700
- symbol: N  # 44
  coordinates: [  0.2390204900000000,  0.9733111300000000,  0.9030286000000000 ]
  mass: 14.006700
- symbol: P  # 45
  coordinates: [  0.1790517000000000,  0.9521250300000000,  0.0402861500000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.6790517000000000,  0.5478749700000000,  0.9597138500000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.9521250300000000,  0.0402861500000000,  0.1790517000000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.0478749700000000,  0.5402861500000000,  0.3209483000000000 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.0402861500000000,  0.1790517000000000,  0.9521250300000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.4597138500000000,  0.8209483000000000,  0.4521250300000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.9290517000000000,  0.2902861500000000,  0.2978749700000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.4290517000000000,  0.2097138500000000,  0.7021250300000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.0709483000000000,  0.7902861500000000,  0.2021250300000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.2097138500000000,  0.7021250300000000,  0.4290517000000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.2021250300000000,  0.0709483000000000,  0.7902861500000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.7021250300000000,  0.4290517000000000,  0.2097138500000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.2902861500000000,  0.2978749700000000,  0.9290517000000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.2978749700000000,  0.9290517000000000,  0.2902861500000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.7902861500000000,  0.2021250300000000,  0.0709483000000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.7097138500000000,  0.7978749700000000,  0.5709483000000000 ]
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- symbol: P  # 61
  coordinates: [  0.7978749700000000,  0.5709483000000000,  0.7097138500000000 ]
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- symbol: P  # 62
  coordinates: [  0.9597138500000000,  0.6790517000000000,  0.5478749700000000 ]
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- symbol: P  # 63
  coordinates: [  0.5402861500000000,  0.3209483000000000,  0.0478749700000000 ]
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- symbol: P  # 64
  coordinates: [  0.4521250300000000,  0.4597138500000000,  0.8209483000000000 ]
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- symbol: P  # 65
  coordinates: [  0.5478749700000000,  0.9597138500000000,  0.6790517000000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.3209483000000000,  0.0478749700000000,  0.5402861500000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.8209483000000000,  0.4521250300000000,  0.4597138500000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.5709483000000000,  0.7097138500000000,  0.7978749700000000 ]
  mass: 30.973762
- symbol: Rb # 69
  coordinates: [  0.4898678200000000,  0.4898678200000000,  0.4898678200000000 ]
  mass: 85.467800
- symbol: Rb # 70
  coordinates: [  0.7398678200000000,  0.7601321800000000,  0.2398678200000000 ]
  mass: 85.467800
- symbol: Rb # 71
  coordinates: [  0.7601321800000000,  0.2398678200000000,  0.7398678200000000 ]
  mass: 85.467800
- symbol: Rb # 72
  coordinates: [  0.2398678200000000,  0.7398678200000000,  0.7601321800000000 ]
  mass: 85.467800
- symbol: Rb # 73
  coordinates: [  0.9898678200000000,  0.0101321800000000,  0.5101321800000000 ]
  mass: 85.467800
- symbol: Rb # 74
  coordinates: [  0.0101321800000000,  0.5101321800000000,  0.9898678200000000 ]
  mass: 85.467800
- symbol: Rb # 75
  coordinates: [  0.5101321800000000,  0.9898678200000000,  0.0101321800000000 ]
  mass: 85.467800
- symbol: Rb # 76
  coordinates: [  0.2601321800000000,  0.2601321800000000,  0.2601321800000000 ]
  mass: 85.467800
- symbol: Rb # 77
  coordinates: [  0.3750000000000000,  0.6250000000000000,  0.1250000000000000 ]
  mass: 85.467800
- symbol: Rb # 78
  coordinates: [  0.6250000000000000,  0.1250000000000000,  0.3750000000000000 ]
  mass: 85.467800
- symbol: Rb # 79
  coordinates: [  0.1250000000000000,  0.3750000000000000,  0.6250000000000000 ]
  mass: 85.467800
- symbol: Rb # 80
  coordinates: [  0.8750000000000000,  0.8750000000000000,  0.8750000000000000 ]
  mass: 85.467800
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

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