mp-23672-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.2702969299999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.2702969299999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.9160699599999997 ] # c
points:
- symbol: H # 1
coordinates: [ 0.8824265300000000, 0.0186444900000000, 0.5744079400000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.1175734700000000, 0.9813555100000000, 0.5744079400000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.9813555100000000, 0.6175734700000000, 0.8244079400000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.9813555100000000, 0.8824265300000000, 0.4255920600000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.0186444900000000, 0.1175734700000000, 0.4255920600000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.6175734700000000, 0.0186444900000000, 0.1755920600000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.7500000000000000, 0.8498629800000000, 0.8750000000000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.5186444900000000, 0.8824265300000000, 0.3244079400000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.7500000000000000, 0.6501370200000000, 0.3750000000000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.6501370200000000, 0.2500000000000000, 0.6250000000000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.8498629800000000, 0.2500000000000000, 0.1250000000000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.8824265300000000, 0.4813555100000000, 0.6755920600000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.3824265300000000, 0.5186444900000000, 0.0744079400000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.6175734700000000, 0.4813555100000000, 0.0744079400000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.4813555100000000, 0.1175734700000000, 0.3244079400000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.4813555100000000, 0.3824265300000000, 0.9255920600000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.5186444900000000, 0.6175734700000000, 0.9255920600000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.1175734700000000, 0.5186444900000000, 0.6755920600000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.2500000000000000, 0.3498629800000000, 0.3750000000000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.0186444900000000, 0.3824265300000000, 0.8244079400000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.2500000000000000, 0.1501370200000000, 0.8750000000000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.1501370200000000, 0.7500000000000000, 0.1250000000000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.3498629800000000, 0.7500000000000000, 0.6250000000000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.3824265300000000, 0.9813555100000000, 0.1755920600000000 ]
mass: 1.007940
- symbol: N # 25
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 26
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 27
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 28
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: O # 29
coordinates: [ 0.3447697100000000, 0.9144065000000000, 0.6411485400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9144065000000000, 0.8447697100000000, 0.8911485400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5855935000000000, 0.6552302900000000, 0.3911485400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6552302900000000, 0.0855935000000000, 0.6411485400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9144065000000000, 0.6552302900000000, 0.3588514600000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0855935000000000, 0.3447697100000000, 0.3588514600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8447697100000000, 0.0855935000000000, 0.1088514600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6552302900000000, 0.4144065000000000, 0.6088514600000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8447697100000000, 0.4144065000000000, 0.1411485400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.4144065000000000, 0.3447697100000000, 0.3911485400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.0855935000000000, 0.1552302900000000, 0.8911485400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1552302900000000, 0.5855935000000000, 0.1411485400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.4144065000000000, 0.1552302900000000, 0.8588514600000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.5855935000000000, 0.8447697100000000, 0.8588514600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3447697100000000, 0.5855935000000000, 0.6088514600000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1552302900000000, 0.9144065000000000, 0.1088514600000000 ]
mass: 15.999400
- symbol: P # 45
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 30.973762
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
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.