mp-16107-20180417.tar.lzma
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 ]
mass: 30.973762
- symbol: P # 61
coordinates: [ 0.7978749700000000, 0.5709483000000000, 0.7097138500000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.9597138500000000, 0.6790517000000000, 0.5478749700000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.5402861500000000, 0.3209483000000000, 0.0478749700000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.4521250300000000, 0.4597138500000000, 0.8209483000000000 ]
mass: 30.973762
- 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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.