mp-13602-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.2775280799999997, 0.0000000000000000, -0.0115679500000000 ] # a
- [ 0.0000000000000000, 12.0808475699999995, 0.0000000000000000 ] # b
- [ -0.9420726200000000, 0.0000000000000000, 6.5598863600000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5291314000000000, 0.5388418100000000, 0.7496633200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4708686000000000, 0.0388418100000000, 0.7503366800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4708686000000000, 0.4611581900000000, 0.2503366800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5291314000000000, 0.9611581900000000, 0.2496633200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7369177400000000, 0.4228934600000000, 0.0194057400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2630822600000000, 0.9228934600000001, 0.4805942600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2630822600000000, 0.5771065399999999, 0.9805942600000001 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7369177400000000, 0.0771065400000000, 0.5194057399999999 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7082503100000000, 0.3661215600000000, 0.6376958400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2917496900000000, 0.8661215600000000, 0.8623041600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2917496900000000, 0.6338784400000000, 0.3623041600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7082503100000000, 0.1338784400000000, 0.1376958400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4756642500000000, 0.3187559500000000, 0.8457357200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5243357500000000, 0.8187559500000000, 0.6542642800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5243357500000000, 0.6812440500000000, 0.1542642800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4756642500000000, 0.1812440500000000, 0.3457357200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1180720900000000, 0.4371284200000000, 0.6111377400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8819279100000000, 0.9371284200000000, 0.8888622600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8819279100000000, 0.5628715800000000, 0.3888622600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1180720900000000, 0.0628715800000000, 0.1111377400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0804514400000000, 0.0665774300000000, 0.6682013600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9195485600000000, 0.5665774300000000, 0.8317986400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9195485600000000, 0.9334225700000000, 0.3317986400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0804514400000000, 0.4334225700000000, 0.1682013600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9219019200000000, 0.2044632000000000, 0.9007439100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0780980800000000, 0.7044632000000000, 0.5992560900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0780980800000000, 0.7955368000000000, 0.0992560900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9219019200000000, 0.2955368000000000, 0.4007439100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2117745400000000, 0.2344369000000000, 0.8757369200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7882254600000000, 0.7344368999999999, 0.6242630800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7882254600000000, 0.7655631000000001, 0.1242630800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2117745400000000, 0.2655631000000000, 0.3757369200000000 ]
mass: 15.999400
- symbol: As # 33
coordinates: [ 0.6066118300000000, 0.4123740900000000, 0.8138941000000000 ]
mass: 74.921600
- symbol: As # 34
coordinates: [ 0.3933881700000000, 0.9123740900000000, 0.6861059000000000 ]
mass: 74.921600
- symbol: As # 35
coordinates: [ 0.3933881700000000, 0.5876259100000000, 0.1861059000000000 ]
mass: 74.921600
- symbol: As # 36
coordinates: [ 0.6066118300000000, 0.0876259100000000, 0.3138941000000000 ]
mass: 74.921600
- symbol: As # 37
coordinates: [ 0.0811520100000000, 0.3635429300000000, 0.3916513600000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.9188479899999999, 0.8635429300000000, 0.1083486400000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.9188479899999999, 0.6364570700000000, 0.6083486400000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.0811520100000000, 0.1364570700000000, 0.8916513600000000 ]
mass: 74.921600
- symbol: Cd # 41
coordinates: [ 0.3560946200000000, 0.3079280700000000, 0.1310592500000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.6439053800000000, 0.8079280700000000, 0.3689407500000000 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.6439053800000000, 0.6920719300000000, 0.8689407500000000 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.3560946200000000, 0.1920719300000000, 0.6310592500000000 ]
mass: 112.411000
- symbol: Cd # 45
coordinates: [ 0.7187172400000000, 0.4217474300000000, 0.3348842500000000 ]
mass: 112.411000
- symbol: Cd # 46
coordinates: [ 0.2812827600000000, 0.9217474300000000, 0.1651157500000000 ]
mass: 112.411000
- symbol: Cd # 47
coordinates: [ 0.2812827600000000, 0.5782525700000000, 0.6651157500000000 ]
mass: 112.411000
- symbol: Cd # 48
coordinates: [ 0.7187172400000000, 0.0782525700000000, 0.8348842500000000 ]
mass: 112.411000
- symbol: Cd # 49
coordinates: [ 0.9483186800000000, 0.3833247500000000, 0.8448315900000000 ]
mass: 112.411000
- symbol: Cd # 50
coordinates: [ 0.0516813200000000, 0.8833247500000000, 0.6551684100000000 ]
mass: 112.411000
- symbol: Cd # 51
coordinates: [ 0.0516813200000000, 0.6166752500000000, 0.1551684100000000 ]
mass: 112.411000
- symbol: Cd # 52
coordinates: [ 0.9483186800000000, 0.1166752500000000, 0.3448315900000000 ]
mass: 112.411000
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
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.