mp-4163-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 19.2681334200000016, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.3864556099999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.4503704300000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3868753500000000, 0.5412857700000000, 0.7877613300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1131246500000000, 0.9587142300000000, 0.2877613300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3868753500000000, 0.4587142300000000, 0.2877613300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1131246500000000, 0.0412857700000000, 0.7877613300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4164673500000000, 0.0404195600000000, 0.7054094500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0835326500000000, 0.4595804400000000, 0.2054094500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4164673500000000, 0.9595804400000000, 0.2054094500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0835326500000000, 0.5404195600000000, 0.7054094500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3019082800000000, 0.1819527900000000, 0.9758105900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1980917200000000, 0.3180472100000000, 0.4758105900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.8253333800000000, 0.0152677000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.1746666200000000, 0.5152677000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1980917200000000, 0.6819527900000000, 0.9758105900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3019082800000000, 0.8180472100000000, 0.4758105900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8868753500000000, 0.0412857700000000, 0.7877613300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6131246500000000, 0.4587142300000000, 0.2877613300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8868753500000000, 0.9587142300000000, 0.2877613300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6131246500000000, 0.5412857700000000, 0.7877613300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9164673500000000, 0.5404195600000000, 0.7054094500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5835326500000000, 0.9595804400000000, 0.2054094500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9164673500000000, 0.4595804400000000, 0.2054094500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5835326500000000, 0.0404195600000000, 0.7054094500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8019082800000000, 0.6819527900000000, 0.9758105900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6980917200000000, 0.8180472100000000, 0.4758105900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5000000000000000, 0.3253333800000000, 0.0152677000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5000000000000000, 0.6746666200000000, 0.5152677000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6980917200000000, 0.1819527900000000, 0.9758105900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8019082800000000, 0.3180472100000000, 0.4758105900000000 ]
mass: 15.999400
- symbol: Ca # 29
coordinates: [ 0.0000000000000000, 0.2547947200000000, 0.9583514100000000 ]
mass: 40.078000
- symbol: Ca # 30
coordinates: [ 0.0000000000000000, 0.7452052800000000, 0.4583514100000000 ]
mass: 40.078000
- symbol: Ca # 31
coordinates: [ 0.1876922100000000, 0.7415672300000000, 0.5419534400000000 ]
mass: 40.078000
- symbol: Ca # 32
coordinates: [ 0.3123077900000000, 0.7584327700000000, 0.0419534400000000 ]
mass: 40.078000
- symbol: Ca # 33
coordinates: [ 0.3123077900000000, 0.2415672300000000, 0.5419534400000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.1876922100000000, 0.2584327700000000, 0.0419534400000000 ]
mass: 40.078000
- symbol: Ca # 35
coordinates: [ 0.5000000000000000, 0.7547947200000000, 0.9583514100000000 ]
mass: 40.078000
- symbol: Ca # 36
coordinates: [ 0.5000000000000000, 0.2452052800000000, 0.4583514100000000 ]
mass: 40.078000
- symbol: Ca # 37
coordinates: [ 0.6876922100000000, 0.2415672300000000, 0.5419534400000000 ]
mass: 40.078000
- symbol: Ca # 38
coordinates: [ 0.8123077900000000, 0.2584327700000000, 0.0419534400000000 ]
mass: 40.078000
- symbol: Ca # 39
coordinates: [ 0.8123077900000000, 0.7415672300000000, 0.5419534400000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.6876922100000000, 0.7584327700000000, 0.0419534400000000 ]
mass: 40.078000
- symbol: Ti # 41
coordinates: [ 0.0998514300000000, 0.2502676500000000, 0.5064556600000000 ]
mass: 47.867000
- symbol: Ti # 42
coordinates: [ 0.4001485700000000, 0.2497323500000000, 0.0064556600000000 ]
mass: 47.867000
- symbol: Ti # 43
coordinates: [ 0.0998514300000000, 0.7497323500000000, 0.0064556600000000 ]
mass: 47.867000
- symbol: Ti # 44
coordinates: [ 0.4001485700000000, 0.7502676500000000, 0.5064556600000000 ]
mass: 47.867000
- symbol: Ti # 45
coordinates: [ 0.5998514300000000, 0.7502676500000000, 0.5064556600000000 ]
mass: 47.867000
- symbol: Ti # 46
coordinates: [ 0.9001485700000000, 0.7497323500000000, 0.0064556600000000 ]
mass: 47.867000
- symbol: Ti # 47
coordinates: [ 0.5998514300000000, 0.2497323500000000, 0.0064556600000000 ]
mass: 47.867000
- symbol: Ti # 48
coordinates: [ 0.9001485700000000, 0.2502676500000000, 0.5064556600000000 ]
mass: 47.867000
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.